From patricia at fcq.unc.edu.ar  Tue Mar  4 16:38:39 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Tue, 04 Mar 2003 16:38:39
Subject: [Pw_forum] linmin error#2
In-Reply-To: <3E255C90.DC29F326@sissa.it>
References: <3E23E4C2.4040009@fy.chalmers.se>
 <3E23FCC1.9D785272@sissa.it>
 <3E241358.6000306@fy.chalmers.se>
 <3E241785.EE493BC3@sissa.it>
 <3E2546BC.FB51D2FF@fzu.cz>
 <3E254A7E.D7E217AC@sissa.it>
 <3E2556BB.1065B70C@fzu.cz>
Message-ID: <3.0.1.32.20030304163839.00cd58c0@mail.fcq.unc.edu.ar>

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From zyli at 263.sina.com  Thu Mar  6 04:17:17 2003
From: zyli at 263.sina.com (zyli)
Date: Thu, 06 Mar 2003 11:17:17 +0800
Subject: [Pw_forum] plot bands
Message-ID: <20030306031717.29979.qmail@sina.com>

Dear PWscf users:

     When i finished a nscf calculation for bands, how
can I use bin/bands.x and bin/band_plot.x to plot it?

     Thanks!

ZYLI

===================================================================


From pushpa at jncasr.ac.in  Thu Mar  6 05:11:17 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Thu, 6 Mar 2003 09:41:17 +0530 (IST)
Subject: [Pw_forum] Calculations of magnetic systems by pwscf
Message-ID: <Pine.LNX.4.44.0303060937480.11102-100000@jncasr.ac.in>

Dear all,
Can we do the calculations on magnetic systems by using pwscf? I heard in 
the workshop that pwscf can not handle the magnetic systems but in the 
code there is the provision for lsda calculations!

Thanks,
Pushpa
-- 



From eyvaz_isaev at yahoo.com  Thu Mar  6 09:05:54 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 6 Mar 2003 00:05:54 -0800 (PST)
Subject: [Pw_forum] Calculations of magnetic systems by pwscf
In-Reply-To: <Pine.LNX.4.44.0303060937480.11102-100000@jncasr.ac.in>
Message-ID: <20030306080554.49014.qmail@web80407.mail.yahoo.com>

Dear Raghani,

Unfortunately, I was not in the workshop and I don't
know what kind of reasons were provided for this.
Nevertheless, I did a lot of calculations for magnetic
systems and results were good. 

So, you should add the next lines into your input
file:

lsda=.true.,
starting_magnetization(1)=0.9,

where the index means the magnetization for a given
sort of atoms.  

Regards,
Eyvaz.
Theoretical Physics Department
Moscow State Institute of Steel and Alloys
   
--- Raghani Pushpa <pushpa at jncasr.ac.in> wrote:
> 
> Dear all,
> Can we do the calculations on magnetic systems by
> using pwscf? I heard in 
> the workshop that pwscf can not handle the magnetic
> systems but in the 
> code there is the provision for lsda calculations!
> 
> Thanks,
> Pushpa
> -- 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________________________
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Yahoo! Mail Plus - Powerful. Affordable. Sign up now.
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From degironc at sissa.it  Thu Mar  6 12:30:28 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 06 Mar 2003 12:30:28 +0100
Subject: [Pw_forum] Calculations of magnetic systems by pwscf
References: <20030306080554.49014.qmail@web80407.mail.yahoo.com>
Message-ID: <3E673154.FD4321FB@sissa.it>

In the new intup format for version 1.2.0 the options to be
specified in the &system namelist are:
  nspin=2  (that replace lsda=.true.)
  starting_magnetization(1)=0.9  this has to be specified for each
atomic type (if not specified it is assumed equal to zero) and defines
the magnetization used for  the atomic charges when the first starting
potential is built.

The value must be between -1 (totaly down magnetized) and +1 (totally
up magnetized).

If you want to do an AF material (NiO for instance) you must use different
data type for the  Ni up and down sites (obviously using the same
pseudopotential) with different values for starting_magnetization.
This is only the initial guess for the potential. There is no garantee that this
configuration is mantained but it usually does.

Stefano de Gironcoli


Eyvaz Isaev wrote:

> Dear Raghani,
>
> Unfortunately, I was not in the workshop and I don't
> know what kind of reasons were provided for this.
> Nevertheless, I did a lot of calculations for magnetic
> systems and results were good.
>
> So, you should add the next lines into your input
> file:
>
> lsda=.true.,
> starting_magnetization(1)=0.9,
>
> where the index means the magnetization for a given
> sort of atoms.
>
> Regards,
> Eyvaz.
> Theoretical Physics Department
> Moscow State Institute of Steel and Alloys
>
> --- Raghani Pushpa <pushpa at jncasr.ac.in> wrote:
> >
> > Dear all,
> > Can we do the calculations on magnetic systems by
> > using pwscf? I heard in
> > the workshop that pwscf can not handle the magnetic
> > systems but in the
> > code there is the provision for lsda calculations!
> >
> > Thanks,
> > Pushpa
> > --



From felipe at titan.ipicyt.edu.mx  Thu Mar  6 20:09:47 2003
From: felipe at titan.ipicyt.edu.mx (FELIPE VALENCIA)
Date: Thu, 6 Mar 2003 13:09:47 -0600 (CST)
Subject: [Pw_forum] plot bands
In-Reply-To: <20030306031717.29979.qmail@sina.com>
Message-ID: <Pine.GSO.4.10.10303061056280.22502-100000@titan.ipicyt.edu.mx>

Dear Zyli, 

Well, I have not used the bands.x program, but you can obtain a "clean"
bands file, i.e., one containing only the k-points coordinates and the
ordered eigenvalues -along with an estimate crossing- using pp.x  

&inputpp
tmp_dir='your_tmp_dir'
prefix='your_prefix'
filband='your_desired_bands_file'
/


Then you can use the program band_plot.x to get a file ready to use with
gnuplot (you should feed the program with the number of calculated bands,
the number of bands you want to plot, the fermi energy -do not worry if
you have not calculated it, you can just put it to zero-, the name of the
file produced by pp.x and the output file,  and that's it.
If you want to know  exactly what band_plot.x does, take a look at the
$PW/pwtools/band_plot.f90 file.

By the way: I guess the combination of pp.x / band_plot.x program is
broken because of the use of different formats in the write statement at
punch_bands.f90 (line 135) and in the read statement of band_plot.f90
(lines 34 and 36)... If you change line 36 of band_plot.f90 in order to
agree with format in line 135 of punch_band.f90  -i.e.:  format(10f8.3)
everything should work fine. 


Best regards,
Felipe

> Dear PWscf users:
> 
>      When i finished a nscf calculation for bands, how
> can I use bin/bands.x and bin/band_plot.x to plot it?
> 
>      Thanks!
> 
> ZYLI
> 
> ===================================================================
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



From subhra at physics.rutgers.edu  Thu Mar  6 23:18:16 2003
From: subhra at physics.rutgers.edu (subhra at physics.rutgers.edu)
Date: Thu, 6 Mar 2003 17:18:16 -0500 (EST)
Subject: [Pw_forum] Calculations of magnetic systems by pwscf
Message-ID: <7199299391subhra@physics.rutgers.edu>

I would like to be clarified on a few things.

In the older version of PWSCF there were two things in the output of a magnetic calculation: Total magnetization and absolute magnetization. What is the difference?

I would also like to know how does one gets component projected magnetization. For example: If we have a system AB can PWSCF calculate the magnetization on A and B atoms separately?


> In the new intup format for version 1.2.0 the options to be
> specified in the &system namelist are:
>   nspin=2  (that replace lsda=.true.)
>   starting_magnetization(1)=0.9  this has to be specified for each
> atomic type (if not specified it is assumed equal to zero) and defines
> the magnetization used for  the atomic charges when the first starting
> potential is built.
> 
> The value must be between -1 (totaly down magnetized) and +1 (totally
> up magnetized).
> 
> If you want to do an AF material (NiO for instance) you must use different
> data type for the  Ni up and down sites (obviously using the same
> pseudopotential) with different values for starting_magnetization.
> This is only the initial guess for the potential. There is no garantee that this
> configuration is mantained but it usually does.
> 
> Stefano de Gironcoli
> 
> 
> Eyvaz Isaev wrote:
> 
> > Dear Raghani,
> >
> > Unfortunately, I was not in the workshop and I don't
> > know what kind of reasons were provided for this.
> > Nevertheless, I did a lot of calculations for magnetic
> > systems and results were good.
> >
> > So, you should add the next lines into your input
> > file:
> >
> > lsda=.true.,
> > starting_magnetization(1)=0.9,
> >
> > where the index means the magnetization for a given
> > sort of atoms.
> >
> > Regards,
> > Eyvaz.
> > Theoretical Physics Department
> > Moscow State Institute of Steel and Alloys
> >
> > --- Raghani Pushpa <pushpa at jncasr.ac.in> wrote:
> > >
> > > Dear all,
> > > Can we do the calculations on magnetic systems by
> > > using pwscf? I heard in
> > > the workshop that pwscf can not handle the magnetic
> > > systems but in the
> > > code there is the provision for lsda calculations!
> > >
> > > Thanks,
> > > Pushpa
> > > --
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 





From giannozz at nest.sns.it  Fri Mar  7 11:33:06 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 7 Mar 2003 11:33:06 +0100
Subject: [Pw_forum] plot bands
In-Reply-To: <Pine.GSO.4.10.10303061056280.22502-100000@titan.ipicyt.edu.mx>
References: <Pine.GSO.4.10.10303061056280.22502-100000@titan.ipicyt.edu.mx>
Message-ID: <200303070942.h279g3k30300@butterfly.sissa.it>

Hi

> Well, I have not used the bands.x program, but you can obtain a "clean"
> bands file, i.e., one containing only the k-points coordinates and the
> ordered eigenvalues -along with an estimate crossing- using pp.x
>
> &inputpp
> tmp_dir='your_tmp_dir'
> prefix='your_prefix'
> filband='your_desired_bands_file'
> /

now I remember...the bands.x code was meant to do exactly the same 
thing. Since the postprocessing code pp.x is doing too many different
things, it was planned to split it into several smaller pieces. The process 
was started but not completed, so that energy bands are still calculated
by pp.x (and bands.x does not work).

> By the way: I guess the combination of pp.x / band_plot.x program is
> broken because of the use of different formats in the write statement at
> punch_bands.f90 (line 135) and in the read statement of band_plot.f90
> (lines 34 and 36)...

thank you for bringing this to our attention: it will be fixed

Paolo

--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19


From likedew at phys.ksu.edu  Mon Mar 10 06:01:06 2003
From: likedew at phys.ksu.edu (Hong Sampyo)
Date: Sun, 9 Mar 2003 23:01:06 -0600
Subject: [Pw_forum] compiliation error
Message-ID: <MCBBLKNAFBPPMBPGGHCPCEIJCAAA.likedew@phys.ksu.edu>

Hello, dear PWSCF users,

I've had a problem with compiling the new PWSCF
code.
My machine is Linux Beowulf cluster with ifc of
which version is 6.
The error is like this:

[jakec at nodeserver pw90]$ make pw
( cd Modules; make all )
make[1]: Entering directory
`/home/jakec/pw90/Modules'
ifc -O2 -Vaxlib -fpp -I/home/jakec/pw90/include/ -
DPC -DMKL -DPARA -D__MPI -DFFTW -D"FFTWN
D_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLA
N=fftw3d_f77_create_plan" -D"FFTW_F77_CR
EATE_PLAN=fftw_f77_create_plan" -D"FFTW_F77=fftw_f
77" -cl,./intel.pcl -c kind.f90
Error FCE01 : Could not open program unit catalog
list file ./intel.pcl
compilation aborted for kind.f90 (code 1)
make[1]: *** [kind.o] Error 1
make[1]: Leaving directory
`/home/jakec/pw90/Modules'
make: *** [modules] Error 2

Only thing that I did was just downloading the
pwscf code and executed "make pw" after configure
beo_ifc.
The error is that intel.pcl is not found. Indeed,
I can't find the intel.pcl file. Where on the
earth is the intel.pcl file? Is anybody there who
can help me out? You're sure to be appreciated.

Sampyo
Kansas State University, Physics.

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From roma at cea.fr  Mon Mar 10 09:12:16 2003
From: roma at cea.fr (Guido Roma)
Date: Mon, 10 Mar 2003 09:12:16 +0100
Subject: [Pw_forum] compiliation error
References: <MCBBLKNAFBPPMBPGGHCPCEIJCAAA.likedew@phys.ksu.edu>
Message-ID: <3E6C48E0.88C864B3@cea.fr>

> Hong Sampyo wrote:
> 
> Hello, dear PWSCF users,
> 
> I've had a problem with compiling the new PWSCF code.
> My machine is Linux Beowulf cluster with ifc of which version is 6.
> The error is like this:
> 
> [jakec at nodeserver pw90]$ make pw
> ( cd Modules; make all )
> make[1]: Entering directory `/home/jakec/pw90/Modules'
> ifc -O2 -Vaxlib -fpp -I/home/jakec/pw90/include/ -DPC -DMKL -DPARA
> -D__MPI -DFFTW -D"FFTWN
> D_F77_ONE=fftwnd_f77_one"
> -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" -D"FFTW_F77_CR
> EATE_PLAN=fftw_f77_create_plan" -D"FFTW_F77=fftw_f77" -cl,./intel.pcl
> -c kind.f90
> Error FCE01 : Could not open program unit catalog list file
> ./intel.pcl
> compilation aborted for kind.f90 (code 1)
> make[1]: *** [kind.o] Error 1
> make[1]: Leaving directory `/home/jakec/pw90/Modules'
> make: *** [modules] Error 2
> 
> Only thing that I did was just downloading the pwscf code and executed
> "make pw" after configure beo_ifc.
> The error is that intel.pcl is not found. Indeed, I can't find the
> intel.pcl file. Where on the earth is the intel.pcl file? Is anybody
> there who can help me out? You're sure to be appreciated.

hi,

I've no experience with intel compiler, but, after a very quick look to
the configure script, it looks to me that you just have to change the
line with

  if [ "$1" = "pc_ifc" ]
to 
  if [ "$1" = "pc_ifc" -o  "$1" = "beo_ifc" ]

That is you have to create the intel.pcl file yourself.
But people on the list having experience with intel compiler can
certainly tell you more.


Guido


-- 
Guido Roma <roma at cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130 
Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085


From giannozz at nest.sns.it  Mon Mar 10 09:19:37 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 10 Mar 2003 09:19:37 +0100
Subject: [Pw_forum] compiliation error
In-Reply-To: <MCBBLKNAFBPPMBPGGHCPCEIJCAAA.likedew@phys.ksu.edu>
References: <MCBBLKNAFBPPMBPGGHCPCEIJCAAA.likedew@phys.ksu.edu>
Message-ID: <200303100919.37379.giannozz@nest.sns.it>

Hi

> Only thing that I did was just downloading the
> pwscf code and executed "make pw" after configure
> beo_ifc.

oops, "configure" is not well configured...quick fix:

mv make.sys make.sys.save
./configure pc_ifc
mv make.sys.save make.sys

The file "intel.pcl" is used by version 6 of the compiler
to locate modules. Version 7 has a different mechanism.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From zyli at 263.sina.com  Mon Mar 10 10:15:01 2003
From: zyli at 263.sina.com (zyli)
Date: Mon, 10 Mar 2003 17:15:01 +0800
Subject: [Pw_forum] Raman intensity and LDA+U
Message-ID: <20030310091502.13381.qmail@sina.com>

Dear PWSCF users:

     In Phys.Rev.Lett., Prof. Mauri proposed a method 
to calculated Raman intensities quickly, which was said
have been implemented in the PWSCF code. How can I perform
such calculations with PWSCF?

     It's said that the PWSCF can determine the Hubbard U
parameter in LDA+U calculations automaticaly. But in the 
INPUT.PW I also find that I need to give Hubbard_U as a 
parameter, why?

Thanks.

zyli

===================================================================


From degironc at sissa.it  Mon Mar 10 12:21:27 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 10 Mar 2003 12:21:27 +0100
Subject: [Pw_forum] Calculations of magnetic systems by pwscf
References: <7199299391subhra@physics.rutgers.edu>
Message-ID: <3E6C7537.1871BE46@sissa.it>

The total magnetization is the integral of the magnetization in the cell

TM = \int (n_up-n_down) d^3r

The absolute magnetization is the integral of the absolute value of the magnetization in the cell

AM=  \int abs(n_up-n_down) d^3r

In a simple feromagnetic material they should be equal (except possibly for an overall sign)
In simple antiferromagnets (like FeO, NiO)  TM is zero and AM is twice the magnetization of
each of the two atoms.

For more complicated structure in order to define an atomic magnetization one should define,
somehow arbitrarily, integration volumes around the atoms and compute the integral in these
volumes. This is not implemented in the code but should be easy to write a tool for such purpouse.
Alternatively one can calculate atomic (and spin) projected density of states (using projwfc.x in PP)
and  extract a number from the integral of those PDOS up to the Fermi energy.

Stefano de Gironcoli


subhra at physics.rutgers.edu wrote:

> I would like to be clarified on a few things.
>
> In the older version of PWSCF there were two things in the output of a magnetic calculation: Total magnetization and absolute magnetization. What is the difference?
>
> I would also like to know how does one gets component projected magnetization. For example: If we have a system AB can PWSCF calculate the magnetization on A and B atoms separately?



From giannozz at nest.sns.it  Mon Mar 10 11:44:27 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 10 Mar 2003 11:44:27 +0100
Subject: [Pw_forum] Raman intensity and LDA+U
In-Reply-To: <20030310091502.13381.qmail@sina.com>
References: <20030310091502.13381.qmail@sina.com>
Message-ID: <200303101144.27870.giannozz@nest.sns.it>

Hi

>      In Phys.Rev.Lett., Prof. Mauri proposed a method
> to calculated Raman intensities quickly, which was said
> have been implemented in the PWSCF code. 

not in the current version. Hopefully it will be available in a
future version. Presently one can only calculate Raman 
intensitiies (nonresonant) using finite differences.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From yanming_ma at hotmail.com  Tue Mar 11 18:55:42 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Wed, 12 Mar 2003 01:55:42 +0800
Subject: [Pw_forum] About the newest version of PWSCF
Message-ID: <F154TzgMEBd1IoEQdZd00031182@hotmail.com>

Dear pwscf users


From likedew at phys.ksu.edu  Tue Mar 11 21:15:34 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Tue, 11 Mar 2003 14:15:34 -0600
Subject: [Pw_forum] compiliation error
Message-ID: <DB9A941A04F3F4409228C0382CE4BC8145EE51@iris.phys.ksu.edu>

Dear Paolo,
your quick fix worked well.
 
But I'm seeing another error below:
It seemed that now I have problems with input libraries...
Anyway, thank you very much!
 
Sampyo
---------------------------------------------------------
[jakec at nodeserver pw90]$ make pw
( cd Modules; make all )
make[1]: Entering directory `/home/jakec/pw90/Modules'
make[1]: Nothing to be done for `all'.
make[1]: Leaving directory `/home/jakec/pw90/Modules'
( cd PW; make all )
make[1]: Entering directory `/home/jakec/pw90/PW'
ifc -o pw.x pwcom.o para.o aainit.o addusdens.o addusforce.o addusstress.o add_vuspsi.o allocate.o allocate_fft.o allocate_locpot.o allocate_nlpot.o allocate_wfc.o allowed.o ............
.........................................................................................................................................................
...........
 
input.o: In function `iosys_':
input.o(.text+0x178): undefined reference to `getenv_'
startup.o: In function `startup_':
startup.o(.text+0x54a): undefined reference to `iargc_'
startup.o(.text+0x57f): undefined reference to `getarg_'
/usr/local/lib/libmpich.a(farg.o): In function `mpir_iargc_':
farg.o(.text+0x1): undefined reference to `iargc_'
/usr/local/lib/libmpich.a(farg.o): In function `mpir_getarg_':
farg.o(.text+0x1d): undefined reference to `getarg_'
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/jakec/pw90/PW'
make: *** [pw] Error 2
---------------------------------------------------------


	-----Original Message----- 
	From: Paolo Giannozzi [mailto:giannozz at nest.sns.it] 
	Sent: Mon 3/10/2003 2:19 AM 
	To: pw_forum at pwscf.org 
	Cc: 
	Subject: Re: [Pw_forum] compiliation error
	
	

	Hi
	
	> Only thing that I did was just downloading the
	> pwscf code and executed "make pw" after configure
	> beo_ifc.
	
	oops, "configure" is not well configured...quick fix:
	
	mv make.sys make.sys.save
	./configure pc_ifc
	mv make.sys.save make.sys
	
	The file "intel.pcl" is used by version 6 of the compiler
	to locate modules. Version 7 has a different mechanism.
	
	Paolo
	
	--
	Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
	Scuola Normale Superiore    Phone:   +39/050509412
	Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513    
	I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
	
	_______________________________________________
	Pw_forum mailing list
	Pw_forum at pwscf.org
	http://www.democritos.it/mailman/listinfo/pw_forum
	

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From hwsheng at jhu.edu  Tue Mar 11 21:27:56 2003
From: hwsheng at jhu.edu (HW Sheng)
Date: Tue, 11 Mar 2003 15:27:56 -0500
Subject: [Pw_forum] About the newest version of PWSCF
References: <F154TzgMEBd1IoEQdZd00031182@hotmail.com>
Message-ID: <002c01c2e80c$b3e6e3a0$a567dc80@mrs.jhu.edu>

Yanming,

It shows on my webpage: http://www.pwscf.org/download.htm

Howard

----- Original Message -----
From: "ma Yanming" <yanming_ma at hotmail.com>
To: <pw_forum at pwscf.org>
Sent: Tuesday, March 11, 2003 12:55 PM
Subject: [Pw_forum] About the newest version of PWSCF



Dear pwscf users

From reading the maillist about Pwscf, It seems that the new version of
PWSCF,  say 1.2, came out already. I can not find this new version in the
PWSCF homepage.
I just wonder that how can I get this new version.

Best Regards

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6




_________________________________________________________________
???? MSN Explorer:   http://explorer.msn.com/lccn

_______________________________________________
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Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum






From giannozz at nest.sns.it  Tue Mar 11 21:51:51 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 11 Mar 2003 21:51:51 +0100
Subject: [Pw_forum] About the newest version of PWSCF
In-Reply-To: <F154TzgMEBd1IoEQdZd00031182@hotmail.com>
References: <F154TzgMEBd1IoEQdZd00031182@hotmail.com>
Message-ID: <200303112151.52111.giannozz@nest.sns.it>

Hi

> From reading the maillist about Pwscf, It seems that the new version of
> PWSCF,  say 1.2, came out already. I can not find this new version in the
> PWSCF homepage. 

it's there (http://www.pwscf.org, "download" link on the left menu) since a
few weeks. Maybe your browser is showing the cached copy of the page
(try the "reload" button) ? or your nameserver is pointing to the old site
(nameservers may take a while to update, but not that much, usually)

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Tue Mar 11 22:01:53 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 11 Mar 2003 22:01:53 +0100
Subject: [Pw_forum] compiliation error
In-Reply-To: <DB9A941A04F3F4409228C0382CE4BC8145EE51@iris.phys.ksu.edu>
References: <DB9A941A04F3F4409228C0382CE4BC8145EE51@iris.phys.ksu.edu>
Message-ID: <200303112201.53756.giannozz@nest.sns.it>

Hi

> input.o(.text+0x178): undefined reference to `getenv_'
> startup.o(.text+0x54a): undefined reference to `iargc_'
> startup.o(.text+0x57f): undefined reference to `getarg_'

you nees the option "-Vaxlib" both in fortran flags 
and in linker flags (LFLAGS). The latter was missing.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From likedew at phys.ksu.edu  Tue Mar 11 21:58:11 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Tue, 11 Mar 2003 14:58:11 -0600
Subject: [Pw_forum] compiliation error
Message-ID: <DB9A941A04F3F4409228C0382CE4BC81E83A61@iris.phys.ksu.edu>

Yeah, RIGHT!!!
Thanks a lot.

-----Original Message-----
From: Paolo Giannozzi [mailto:giannozz at nest.sns.it] 
Sent: Tuesday, March 11, 2003 3:02 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] compiliation error


Hi

> input.o(.text+0x178): undefined reference to `getenv_'
> startup.o(.text+0x54a): undefined reference to `iargc_'
> startup.o(.text+0x57f): undefined reference to `getarg_'

you nees the option "-Vaxlib" both in fortran flags 
and in linker flags (LFLAGS). The latter was missing.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19

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From yanming_ma at hotmail.com  Wed Mar 12 03:37:18 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Wed, 12 Mar 2003 10:37:18 +0800
Subject: [Pw_forum] About the newest version of PWSCF
Message-ID: <F106vwMXNanKf26jFte00002e1a@hotmail.com>

Dear Howard and Paolo

Thanks for reply. Now I got the newest version of PWSCF

Cheers

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: HW Sheng <hwsheng at jhu.edu>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] About the newest version of PWSCF
>Date: Tue, 11 Mar 2003 15:27:56 -0500
>
>Yanming,
>
>It shows on my webpage: http://www.pwscf.org/download.htm
>
>Howard
>
>----- Original Message -----
>From: "ma Yanming" <yanming_ma at hotmail.com>
>To: <pw_forum at pwscf.org>
>Sent: Tuesday, March 11, 2003 12:55 PM
>Subject: [Pw_forum] About the newest version of PWSCF
>
>
>
>Dear pwscf users
>
>From reading the maillist about Pwscf, It seems that the new version of
>PWSCF,  say 1.2, came out already. I can not find this new version in the
>PWSCF homepage.
>I just wonder that how can I get this new version.
>
>Best Regards
>
>Yanming Ma PhD
>Steacie Institute for Molecular Sciences,
>National Research Councils of Canada.
>100 Sussex
>K1A 0R6
>
>
>
>
>_________________________________________________________________
>???? MSN Explorer:   http://explorer.msn.com/lccn
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum


_________________________________________________________________
??????????????? MSN Hotmail?  http://www.hotmail.com  



From likedew at phys.ksu.edu  Wed Mar 12 05:15:48 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Tue, 11 Mar 2003 22:15:48 -0600
Subject: [Pw_forum] compiliation error
Message-ID: <DB9A941A04F3F4409228C0382CE4BC8145EE52@iris.phys.ksu.edu>

Hello, 
Compiling the code has been done well but 
I'm still having an error like this:
-----------------------------------------------------
[jakec at nodeserver pw90]$ mpirun  -np 3 ./bin/pw.x
GETARG: not enough space to hold the 2 argument


Input/Output Error 148: Invalid character

   In Procedure: startup
        At Line: 89

      Statement: Formatted READ
           Unit: Internal File
  Record Number: 1

Current I/O Buffer:

??
!


End of diagnostics

bm_list_2630: (1.727118) wakeup_slave: unable to interrupt slave 0 pid
2629
bm_list_2630: (1.727198) wakeup_slave: unable to interrupt slave 0 pid
2629
p1_14086:  p4_error: net_recv read:  probable EOF on socket: 1
p2_30370: (0.060664) net_recv failed for fd = 3
[jakec at nodeserver pw90]$ p2_30370:  p4_error: net_recv read, errno = :
104

--------------------------------------------------------------

What could this be?

Thanks,

Sampyo


From pablop at etsit.upm.es  Wed Mar 12 15:55:40 2003
From: pablop at etsit.upm.es (pablo)
Date: Wed, 12 Mar 2003 15:55:40 +0100
Subject: [Pw_forum] Pseudopot local.
Message-ID: <200303121555.41085.pablop@etsit.upm.es>

Hello
Running the new version of pwscf I always obtain in the output of
the calculations that the local pseudopotential (lloc=) is equal 0.

Is that an error of the compilation or is it normal this information and
really the code read the right lloc?.

 
-----------------------------------------------------
Pablo Palacios Clemente

Grupo de Dinamica Cuantica
Departamento de Tecnologias Aplicadas a la Telecomunicaci?n
ETSI Telecomunicacion
Universidad Politecnica de Madrid

e-mail: pablop at etsit.upm.es

Ciudad Universitaria  s/n
28040
Madrid
Spain
-----------------------------------


From giannozz at nest.sns.it  Wed Mar 12 22:59:01 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 12 Mar 2003 22:59:01 +0100
Subject: [Pw_forum] Pseudopot local.
In-Reply-To: <200303121555.41085.pablop@etsit.upm.es>
References: <200303121555.41085.pablop@etsit.upm.es>
Message-ID: <200303122259.01224.giannozz@nest.sns.it>

Hi

> Running the new version of pwscf I always obtain in the output of
> the calculations that the local pseudopotential (lloc=) is equal 0.
>
> Is that an error of the compilation or is it normal this information and
> really the code read the right lloc?.

none of the above: with the new pseudopotential format, the info
on lloc is no longer read, but we forgot to update the print format.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Wed Mar 12 23:11:08 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 12 Mar 2003 23:11:08 +0100
Subject: [Pw_forum] compiliation error
In-Reply-To: <DB9A941A04F3F4409228C0382CE4BC8145EE52@iris.phys.ksu.edu>
References: <DB9A941A04F3F4409228C0382CE4BC8145EE52@iris.phys.ksu.edu>
Message-ID: <200303122311.08260.giannozz@nest.sns.it>

Hi

> [jakec at nodeserver pw90]$ mpirun  -np 3 ./bin/pw.x
> GETARG: not enough space to hold the 2 argument

funny, there shoudn't be any argument 2. Try 
"mpirun  -np 3 ./bin/pw.x -npool 1". If it doesn't 
work: print the value of variable "nargs = iargc ()"
in PW/startup.f90, print what "getarg" returns for
the various arguments, change the routine
accordingly. The present mechanism should 
capture the number after -npool in a command 
line like "mpirun  -np 8 ./bin/pw.x -npool 4".
4 should be argument number 2 for "getarg", 
but maybe it is not for your cluster.

> Input/Output Error 148: Invalid character
>
>    In Procedure: startup
>         At Line: 89
>
>       Statement: Formatted READ
>            Unit: Internal File
>   Record Number: 1

this is the code trying to read a number from a string
containing garbage, or unexpected stuff. 

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From likedew at phys.ksu.edu  Thu Mar 13 06:14:02 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Wed, 12 Mar 2003 23:14:02 -0600
Subject: [Pw_forum] compiliation error
Message-ID: <DB9A941A04F3F4409228C0382CE4BC81E83A68@iris.phys.ksu.edu>

Thanks, Paolo, it worked !

Sampyo

-----Original Message-----
From: Paolo Giannozzi [mailto:giannozz at nest.sns.it] 
Sent: Wednesday, March 12, 2003 4:11 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] compiliation error


Hi

> [jakec at nodeserver pw90]$ mpirun  -np 3 ./bin/pw.x
> GETARG: not enough space to hold the 2 argument

funny, there shoudn't be any argument 2. Try 
"mpirun  -np 3 ./bin/pw.x -npool 1". If it doesn't 
work: print the value of variable "nargs = iargc ()"
in PW/startup.f90, print what "getarg" returns for
the various arguments, change the routine
accordingly. The present mechanism should 
capture the number after -npool in a command 
line like "mpirun  -np 8 ./bin/pw.x -npool 4".
4 should be argument number 2 for "getarg", 
but maybe it is not for your cluster.

> Input/Output Error 148: Invalid character
>
>    In Procedure: startup
>         At Line: 89
>
>       Statement: Formatted READ
>            Unit: Internal File
>   Record Number: 1

this is the code trying to read a number from a string containing
garbage, or unexpected stuff. 

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19

_______________________________________________
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Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum


From xhongjun at mail.ustc.edu.cn  Thu Mar 13 11:43:41 2003
From: xhongjun at mail.ustc.edu.cn (xhongjun)
Date: Thu, 13 Mar 2003 18:43:41 +0800
Subject: [Pw_forum] LO-TO split with the ultrasoft pseudopotential
Message-ID: <3E7060DD.3070000@mail.ustc.edu.cn>

Dear PWSCF users:
    Can I use PWSCF 1.2.0 calculate the LO-TO split
with the ultrasoft pseudopotential?
    By the way,where can I find the norm-Conserving pseudopotential
for N ?

sincerely yours
xianghjun



From eyvaz_isaev at yahoo.com  Thu Mar 13 13:42:50 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 13 Mar 2003 04:42:50 -0800 (PST)
Subject: [Pw_forum] LO-TO split with the ultrasoft pseudopotential
In-Reply-To: <3E7060DD.3070000@mail.ustc.edu.cn>
Message-ID: <20030313124250.31738.qmail@web80401.mail.yahoo.com>

Dear Xianghun,

Norm-conserving pseuodpotential for nitorgen you can
generate using Paolo's code (please look at the
pseudopotential section of the web-site). 
Besides you can visit www.abinit.org and get
Troullier-Martin type PsP for a lot of elements. But
in this case you have to convert it using the
FHI2pwscf code. But due to format change I am not
aware about the last. The  1.2.0 version is still not
installed on my computers.

Regards,
Eyvaz.

   
--- xhongjun <xhongjun at mail.ustc.edu.cn> wrote:
> Dear PWSCF users:
>     Can I use PWSCF 1.2.0 calculate the LO-TO split
> with the ultrasoft pseudopotential?
>     By the way,where can I find the norm-Conserving
> pseudopotential
> for N ?
> 
> sincerely yours
> xianghjun
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From xhongjun at mail.ustc.edu.cn  Thu Mar 13 15:22:17 2003
From: xhongjun at mail.ustc.edu.cn (xhongjun)
Date: Thu, 13 Mar 2003 22:22:17 +0800
Subject: [Pw_forum] LO-TO split with the ultrasoft pseudopotential
In-Reply-To: <20030313124250.31738.qmail@web80401.mail.yahoo.com>
References: <20030313124250.31738.qmail@web80401.mail.yahoo.com>
Message-ID: <3E709419.7020807@mail.ustc.edu.cn>

Eyvaz Isaev wrote:
> Dear Xianghun,
> 
> Norm-conserving pseuodpotential for nitorgen you can
> generate using Paolo's code (please look at the
> pseudopotential section of the web-site). 
> Besides you can visit www.abinit.org and get
> Troullier-Martin type PsP for a lot of elements. But
> in this case you have to convert it using the
> FHI2pwscf code. But due to format change I am not
> aware about the last. The  1.2.0 version is still not
> installed on my computers.
> 
> Regards,
> Eyvaz.
> 
>    
> --- xhongjun <xhongjun at mail.ustc.edu.cn> wrote:
> 
>>Dear PWSCF users:
>>    Can I use PWSCF 1.2.0 calculate the LO-TO split
>>with the ultrasoft pseudopotential?
>>    By the way,where can I find the norm-Conserving
>>pseudopotential
>>for N ?
>>
>>sincerely yours
>>xianghjun
>>
>>_______________________________________________
>>Pw_forum mailing list
>>Pw_forum at pwscf.org
>>http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> __________________________________________________
> Do you Yahoo!?
> Yahoo! Web Hosting - establish your business online
> http://webhosting.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
Dear Eyvaz Isaev:
   Thanks for reply.
   Unfortunately the FHI pseudopotentials for most elelments
are not available on
http://ftp.abinit.org/ABINIT/Psps/LDA_FHI/fhi.html.
How can I transform the Troullier-Martin pseudopotentials
on http://www.abinit.org/ABINIT/Psps/LDA_TM/lda.html
to pwscf format?

Best regards.
xianghjun




From proffess at yandex.ru  Thu Mar 13 16:26:46 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Thu, 13 Mar 2003 18:26:46 +0300 (MSK)
Subject: [Pw_forum] Compiling error
Message-ID: <3E70A336.000005.30427@ariel.yandex.ru>

Dear All,

I have tride to compile PWSCF code using ifc 7.0 and MKL library on HP Itanium2 processor. I got message:

addusforce.o: In function `addusforce_':
addusforce.o(.text+0x3452): undefined reference to `ddot_'
addusforce.o(.text+0x3892): undefined reference to `ddot_'
addusforce.o(.text+0x3cc2): undefined reference to `ddot_'
make[1]: *** [all] Error 1
make[1]: Leaving directory `/u/disk1/users/sergey/pwscf/PW'
make: *** [pw] Error 2

What I must do?

Thanks,
Sergey
--- End of forwarded message --


--
??????? ?????? ?.???????? (???????)  "????????? ???..." 22 ????? ? 19.00 ? ??????. ????? ??????? ?? ???.: 258-0000  



From eyvaz_isaev at yahoo.com  Thu Mar 13 16:38:14 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 13 Mar 2003 07:38:14 -0800 (PST)
Subject: [Pw_forum] Compiling error
In-Reply-To: <3E70A336.000005.30427@ariel.yandex.ru>
Message-ID: <20030313153814.36650.qmail@web80406.mail.yahoo.com>

Hi Sergei,

Are you sure that the BLAS library is attached during
linking? Otherwise you can compile it (BLAS) and then
link it before the MKL library. 

Regards,
Eyvaz
 
--- Sergei Lisenkov <proffess at yandex.ru> wrote:
> 
> Dear All,
> 
> I have tride to compile PWSCF code using ifc 7.0 and
> MKL library on HP Itanium2 processor. I got message:
> 
> addusforce.o: In function `addusforce_':
> addusforce.o(.text+0x3452): undefined reference to
> `ddot_'
> addusforce.o(.text+0x3892): undefined reference to
> `ddot_'
> addusforce.o(.text+0x3cc2): undefined reference to
> `ddot_'
> make[1]: *** [all] Error 1
> make[1]: Leaving directory
> `/u/disk1/users/sergey/pwscf/PW'
> make: *** [pw] Error 2
> 
> What I must do?
> 
> Thanks,
> Sergey
> --- End of forwarded message --
> 
> 
> --
> ??????? ?????? ?.???????? (???????)  "?????????
> ???..." 22 ????? ? 19.00 ? ??????. ????? ??????? ??
> ???.: 258-0000  
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From eyvaz_isaev at yahoo.com  Thu Mar 13 17:55:23 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 13 Mar 2003 08:55:23 -0800 (PST)
Subject: [Pw_forum] LO-TO split with the ultrasoft pseudopotential
In-Reply-To: <3E709419.7020807@mail.ustc.edu.cn>
Message-ID: <20030313165523.77180.qmail@web80408.mail.yahoo.com>

Hi,

Probably, I was not so accurate about TM PsP. Of
course, I mean FHI PsP which is TM type one.
Recently on the web-site there was a link to the  
FHI2pwscf convertor.

What concerns ABINIT's TM PsPs there is no convertor
(at least, I am not aware).

Regards,
Eyvaz.

> Dear Eyvaz Isaev:
>    Thanks for reply.
>    Unfortunately the FHI pseudopotentials for most
> elelments
> are not available on
> http://ftp.abinit.org/ABINIT/Psps/LDA_FHI/fhi.html.
> How can I transform the Troullier-Martin
> pseudopotentials
> on http://www.abinit.org/ABINIT/Psps/LDA_TM/lda.html
> to pwscf format?
> 
> Best regards.
> xianghjun
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________________________
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Yahoo! Web Hosting - establish your business online
http://webhosting.yahoo.com


From giannozz at nest.sns.it  Thu Mar 13 22:41:44 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 13 Mar 2003 22:41:44 +0100
Subject: [Pw_forum] Compiling error
In-Reply-To: <3E70A336.000005.30427@ariel.yandex.ru>
References: <3E70A336.000005.30427@ariel.yandex.ru>
Message-ID: <200303132241.44947.giannozz@nest.sns.it>

Hi

> I have tried to compile PWSCF code using ifc 7.0 and MKL library on HP
> Itanium2 processor. I got message:
>
> addusforce.o: In function `addusforce_':
> addusforce.o(.text+0x3452): undefined reference to `ddot_'
> [...] What I must do?

"ddot" is a BLAS routine that should be included in the MKL library.
Are you sure you are really loading MKL ?

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Thu Mar 13 22:45:34 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 13 Mar 2003 22:45:34 +0100
Subject: [Pw_forum] LO-TO split with the ultrasoft pseudopotential
In-Reply-To: <3E7060DD.3070000@mail.ustc.edu.cn>
References: <3E7060DD.3070000@mail.ustc.edu.cn>
Message-ID: <200303132245.34018.giannozz@nest.sns.it>

Hi

>     Can I use PWSCF 1.2.0 calculate the LO-TO split
> with the ultrasoft pseudopotential?

not yet

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Thu Mar 13 22:51:11 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 13 Mar 2003 22:51:11 +0100
Subject: [Pw_forum] LO-TO split with the ultrasoft pseudopotential
In-Reply-To: <3E709419.7020807@mail.ustc.edu.cn>
References: <20030313124250.31738.qmail@web80401.mail.yahoo.com> <3E709419.7020807@mail.ustc.edu.cn>
Message-ID: <200303132251.11827.giannozz@nest.sns.it>

Hi

> How can I transform the Troullier-Martin pseudopotentials
> on http://www.abinit.org/ABINIT/Psps/LDA_TM/lda.html
> to pwscf format?

there are converters from various formats and templates
to add more in upftools/, but not for that format. Any 
volunteers? it is not that difficult.

There is ongoing work to establish a standard pseudopotential
format, but it will take some time before everybody agrees, and
even more to implement it. 

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From proffess at yandex.ru  Fri Mar 14 12:19:30 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Fri, 14 Mar 2003 14:19:30 +0300 (MSK)
Subject: [Pw_forum] PWSCF on HP
Message-ID: <3E71BAC2.000002.01779@pantene.yandex.ru>

Dear PWSCF users,

One question: Is it possible install code on HP-UX machine? What I must add in Makefile?

Thank you,
Sergey


From eyvaz_isaev at yahoo.com  Fri Mar 14 12:51:49 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 14 Mar 2003 03:51:49 -0800 (PST)
Subject: [Pw_forum] split with the ultrasoft pseudopotential
In-Reply-To: <200303132251.11827.giannozz@nest.sns.it>
Message-ID: <20030314115149.12761.qmail@web80408.mail.yahoo.com>

Dear Paolo,

Because of that I am interesed in development of the
code I will try to do this convertor. 

Regards,
Eyvaz.

--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> Hi
> 
> > How can I transform the Troullier-Martin
> pseudopotentials
> > on
> http://www.abinit.org/ABINIT/Psps/LDA_TM/lda.html
> > to pwscf format?
> 
> there are converters from various formats and
> templates
> to add more in upftools/, but not for that format.
> Any 
> volunteers? it is not that difficult.
> 
> There is ongoing work to establish a standard
> pseudopotential
> format, but it will take some time before everybody
> agrees, and
> even more to implement it. 
> 
> Paolo
> -- 
> Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417,
> 050563513     
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via
> della Faggiola 19
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________________________
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From eyvaz_isaev at yahoo.com  Fri Mar 14 15:28:00 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 14 Mar 2003 06:28:00 -0800 (PST)
Subject: [Pw_forum] splitting for \Gamma
In-Reply-To: <200303132251.11827.giannozz@nest.sns.it>
Message-ID: <20030314142800.91564.qmail@web80402.mail.yahoo.com>

Dear Paolo,

Could you please explain me again what should be done
in order to get LO-TO splitting for polar
semiconductors?
I put gamma=.true. (I am still using old version of
the code) and a number of k-points in the (100)
direction in the matdyn-file. Then I have a message
"In this case Gamma point is analitic!". 
But calculation of the spectrum for a k-point near
\Gamma shows that LO-TO splitting takes place.   

Regards,
Eyvaz.

__________________________________________________
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From baknoo at tokyo.rist.or.jp  Sat Mar 15 09:44:44 2003
From: baknoo at tokyo.rist.or.jp (Noah_Park)
Date: Sat, 15 Mar 2003 17:44:44 +0900
Subject: [Pw_forum] PP for transition metal
Message-ID: <002501c2eacf$21e3eaf0$4b00a8c0@u95e9iatlagckyh>


 Dear All;
 (Especially to Eyvaz)
 Let me ask you a rather physical question deviated from the code.
 
 Why the application of Norm-Conserving PseudoPotential is doubtable in the cases of transition metal ?
 Could anybody answer me or guide a reference that I should read ?
 
 Best regards,
 
 Noah
 
 > applicability of NC PsP to transition metals is a horse of another color. 
 > There is no doubt that in this case  US PsP works well.
 > 
 > Regards,
 > Eyvaz Isaev, PhD
 > Theoretical Physics Department
 > Moscow Steel and Alloys Institute
 
 

From baroni at sissa.it  Sat Mar 15 11:56:06 2003
From: baroni at sissa.it (Stefano Baroni)
Date: Sat, 15 Mar 2003 11:56:06 +0100
Subject: [Pw_forum] PP for transition metal
In-Reply-To: <002501c2eacf$21e3eaf0$4b00a8c0@u95e9iatlagckyh>
References: <002501c2eacf$21e3eaf0$4b00a8c0@u95e9iatlagckyh>
Message-ID: <3E7306C6.5060408@sissa.it>

Because they are very "hard", i.e. they require a large number of plane 
waves to give meaningful results. (this comes from the fact that atomic 
d orbitals have a small orbital radius and from the fact that - for an 
equal value of the orbital radius - orbitals with a larger angular 
monentum require a larger number of plane waves to be represented). If 
you are ready to pay the price of a very large kinetic-energy cutoff for 
your basis set, there is nothing wrong in using norm-conserving PP's. 
Hope this clarifies. Stefano Baroni

Noah_Park wrote:

> Dear All;
> (Especially to Eyvaz)
> Let me ask you a rather physical question deviated from the code.
> 
> Why the application of Norm-Conserving PseudoPotential is doubtable in the cases of transition metal ?
> Could anybody answer me or guide a reference that I should read ?
> 
> Best regards,
> 
> Noah
> 
> > applicability of NC PsP to transition metals is a horse of another color. 
> > There is no doubt that in this case  US PsP works well.
> > 
> > Regards,
> > Eyvaz Isaev, PhD
> > Theoretical Physics Department
> > Moscow Steel and Alloys Institute
> 
> 
>?????j)b?	b???~????,q?+?m????^??+??,???j)fj????b?????rum=
>



From eyvaz_isaev at yahoo.com  Sat Mar 15 12:35:26 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 15 Mar 2003 03:35:26 -0800 (PST)
Subject: [Pw_forum] PP for transition metal
In-Reply-To: <002501c2eacf$21e3eaf0$4b00a8c0@u95e9iatlagckyh>
Message-ID: <20030315113526.18187.qmail@web80403.mail.yahoo.com>

Dear Noah,

My doubts are based on the fact that pseudopotentials
for transition metals are always very deep and you
have to get very high cutoff energy (say, 100Ry and
even more) for reasonable result. Of course, if you
have enormous computer resources you can try these
PsPs.
My experience with bulk Ni was not successful on my PC
using 90Ry.

Good luck,
Eyvaz.
    
--- Noah_Park <baknoo at tokyo.rist.or.jp> wrote:
> 
>  Dear All;
>  (Especially to Eyvaz)
>  Let me ask you a rather physical question deviated
> from the code.
>  
>  Why the application of Norm-Conserving
> PseudoPotential is doubtable in the cases of
> transition metal ?
>  Could anybody answer me or guide a reference that I
> should read ?
>  
>  Best regards,
>  
>  Noah
>  
>  > applicability of NC PsP to transition metals is a
> horse of another color. 
>  > There is no doubt that in this case  US PsP works
> well.
>  > 
>  > Regards,
>  > Eyvaz Isaev, PhD
>  > Theoretical Physics Department
>  > Moscow Steel and Alloys Institute
>  
>  
> ?????j)b?
b???~????,q?+?m????^??+??,???j)fj????b???????


__________________________________________________
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From baknoo at tokyo.rist.or.jp  Sun Mar 16 04:33:07 2003
From: baknoo at tokyo.rist.or.jp (Noah_Park)
Date: Sun, 16 Mar 2003 12:33:07 +0900
Subject: [Pw_forum] LDA+you ???
References: <20030310091502.13381.qmail@sina.com>
Message-ID: <001b01c2eb6c$c624c8d0$4b00a8c0@u95e9iatlagckyh>

Dear All;

Could any expert guy pay attention to Zyli's question ?
 
>      It's said that the PWSCF can determine the Hubbard U
> parameter in LDA+U calculations automaticaly. But in the 
> INPUT.PW I also find that I need to give Hubbard_U as a 
> parameter, why?
> 
> zyli

I feel that the "U" term should be calculated from another reference, 
and be adopted as a parameter for only a  certain localized bands.

However, 
if it is really automatically calculated by PWSCF,
it might mean that the PWSCF increase the Hatree potential of a strongly localized bands ?
Is there any systematic theory for doing that ?

Would please anybody clarify my question ?


Best regards,

Noah

From baknoo at tokyo.rist.or.jp  Sun Mar 16 07:44:16 2003
From: baknoo at tokyo.rist.or.jp (Noah_Park)
Date: Sun, 16 Mar 2003 15:44:16 +0900
Subject: [Pw_forum] version1.2.0 on pc_ifc
References: <DB9A941A04F3F4409228C0382CE4BC8145EE51@iris.phys.ksu.edu>
Message-ID: <003d01c2eb87$77045480$4b00a8c0@u95e9iatlagckyh>

Dear All;
I am installing PWscf.1.2.0 on 
Intel Pentium 4 with Ifc(version 6) and with MKL 5.2

./configure pc_ifc
make pw

However, I got the following failure.
======================================================================
( cd Modules; make all )
make[1]: Entering directory `/home/baknoo/SRC/PWscf1.2.0/Modules'

ifc -Vaxlib -O2 -tpp7   -fpp -I/home/baknoo/SRC/PWscf1.2.0/include/ -DPC -DMKL -DFFTW 
     -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" 
     -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan"  
     -cl,./intel.pcl -c kind.f90

fpp: No such file or directory
make[1]: *** [kind.o] Error 100
make[1]: Leaving directory `/home/baknoo/SRC/PWscf1.2.0/Modules'
make: *** [modules] Error 2
========================================================================

I feel there is something wrong in preprocessing.
The preprocessor of Ifc version 6 assumes file suffix as *.fpp ???

Paolo and Samypo !!, would you mind reconsidering this problem again ?


Best regards,

Noah


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From proffess at yandex.ru  Sun Mar 16 13:16:20 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Sun, 16 Mar 2003 15:16:20 +0300 (MSK)
Subject: [Pw_forum] run error
Message-ID: <3E746B14.000013.07678@soapbox.yandex.ru>

Dear Anybody,

I have tried to run my example. But I got error:


     Program PWSCF 1.2.0  starts ...
     Today is 16Mar2003 at 14:57:53 

     Ultrasoft (Vanderbilt) Pseudopotentials
     Complex Hamiltonian

     current dimensions of program pwscf are:
     ntypx=    6 npsx =    6 lmax =    3 npk =40000
     nbrx =     6 lqmax =     7 nqfm =     8


Input/Output Error 153: Input file ended

   In Procedure: read_cards
        At Line: 1051

      Statement: List-Directed READ
           Unit: Internal File
  Record Number: 1

End of diagnostics

What does it mean?

Thanks.
Best wishes,
Sergey


From goranka.bilalbegovic at zg.hinet.hr  Sun Mar 16 17:39:53 2003
From: goranka.bilalbegovic at zg.hinet.hr (Goranka Bilalbegovic)
Date: Sun, 16 Mar 2003 17:39:53 +0100
Subject: [Pw_forum] NAG compiler and  PWscf 1.2.0
Message-ID: <000b01c2ebdb$0b585a20$cf341dc3@gost>

Hello.
I would like to compile PWscf 1.2.0 for Linux (Red Hat and Mandrake) for both a single processor and the Linux cluster using NAG compiler F95, version 4.2. 

As for now, I have chosen several compiler options, and have to  make minor changes in  some routines to prevent the error messages "Implicit type...". 

I have now the problems at the stage of linking the lapack and fftw libraries. The 'nm' command gives that one underscore is present for lapack (same for lapack compiled with g77 and NAG f95) and two underscores are present for fftw (compiled with g77). The option "-DADD_BLAS_ONE_UNDERSCORE" does not help. I was trying to put something in make.sys and machine.h, but nothing works.  Here is what I have as a result:

--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
(A) with 
          -DFFTW 
          -DADD_BLAS_ONE_UNDERSCORE        \
          -D"FFTWND_F77_ONE=fftwnd_f77_one" \
          -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan"

(only part of the output: two underscores for lapack, one for fftw)

update_pot.o: In function `extrapolate_charge_':            
update_pot.o(.text+0x5d5): undefined reference to `daxpy__' 


and 

cft_fftw.o: In function `cft_2s_':                                     
cft_fftw.o(.text+0xa15): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0xaa1): undefined reference to `fftw_f77_'        
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
(B) no CPP flags for underscores and only -DFFTW (part of the output: one underscore for both)

dtrtri.o(.text+0x30a): undefined reference to `dtrmm_'      
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
(C) The NAG compiler has the option "-f77" (man f95: "Make  external  linkages  compatible with the native f77 compiler where possible.  On AIX, HP-UX and VMS, this suppresses the  trailing underscore for those external names that do not clash with C language keywords or library functions.")(FAQ for NAG f95: "NAGWare f95 has limited binary compatibility with g77/f2c compilers, on Linux -f77 option must be used if any procedure names contain underscores"). 

This "-f77" option does not help.
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------


Please help. Thank you.

Goranka Bilalbegovic

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From degironc at sissa.it  Sun Mar 16 19:05:19 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 16 Mar 2003 19:05:19 +0100 (CET)
Subject: [Pw_forum] Raman intensity and LDA+U
In-Reply-To: <20030310091502.13381.qmail@sina.com>
Message-ID: <Pine.LNX.4.44.0303161855310.25418-100000@shannon.02>

dear PWSCF users,

On Mon, 10 Mar 2003, zyli wrote:

> 
>      It's said that the PWSCF can determine the Hubbard U
> parameter in LDA+U calculations automaticaly. But in the 
> INPUT.PW I also find that I need to give Hubbard_U as a 
> parameter, why?
> 

Where is it said that PWSCF can determine the Hubbard U parameter 
AUTOMATICALLY ?
It is not true. Please let me know where this is stated so we can 
correct this error.

PWSCF can perform LDA+U calculations using an input value for U
specified using the Hubbard_U variables in &system namelist.
PWSCF can compute a value for U from the variation of the localized
state occupancy due to a localized perturbing potential specified
through the Hubbard_alpha variables in &system namelist.

Details about the idea are contained in Matteo Cococcioni's PhD thesis
and in a paper we are currently writing.
Defining automatic this procedure is, to say the least, an exageration.

Stefano de Gironcoli



From giannozz at nest.sns.it  Sun Mar 16 19:32:34 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 16 Mar 2003 19:32:34 +0100
Subject: [Pw_forum] version1.2.0 on pc_ifc
In-Reply-To: <003d01c2eb87$77045480$4b00a8c0@u95e9iatlagckyh>
References: <DB9A941A04F3F4409228C0382CE4BC8145EE51@iris.phys.ksu.edu> <003d01c2eb87$77045480$4b00a8c0@u95e9iatlagckyh>
Message-ID: <200303161932.34818.giannozz@nest.sns.it>

Hi

> ifc -Vaxlib -O2 -tpp7   -fpp -I/home/baknoo/SRC/PWscf1.2.0/include/ -DPC
> -DMKL -DFFTW 
 -D"FFTWND_F77_ONE=fftwnd_f77_one"
> -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" -D"FFTW_F77=fftw_f77"
> -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan" -cl,./intel.pcl -c kind.f90
> 
> fpp: No such file or directory [...]
> I feel there is something wrong in preprocessing.

I feel there is something wrong in the installation of your compiler: 
the fortran preprocessor (fpp) should be in the same directory 
where the compiler (ifc) is

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Sun Mar 16 19:52:13 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 16 Mar 2003 19:52:13 +0100
Subject: [Pw_forum] run error
In-Reply-To: <3E746B14.000013.07678@soapbox.yandex.ru>
References: <3E746B14.000013.07678@soapbox.yandex.ru>
Message-ID: <200303161952.13204.giannozz@nest.sns.it>

Hi

> I have tried to run my example. [...]
> Input/Output Error 153: Input file ended
>    In Procedure: read_cards
>         At Line: 1051
>       Statement: List-Directed READ
>            Unit: Internal File
> [..] What does it mean?

it means that the code is trying to read something 
from a character variable which is too short.
This happens because (most likely) your example 
contains an error, in the 'card' section, after the 
namelists. Unfortunately the error checking for the 
new input is  not yet completed

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Sun Mar 16 20:00:50 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 16 Mar 2003 20:00:50 +0100
Subject: [Pw_forum] NAG compiler and  PWscf 1.2.0
In-Reply-To: <000b01c2ebdb$0b585a20$cf341dc3@gost>
References: <000b01c2ebdb$0b585a20$cf341dc3@gost>
Message-ID: <200303162000.50088.giannozz@nest.sns.it>

Hi

> I would like to compile PWscf 1.2.0 for Linux (Red Hat and Mandrake) for
> both a single processor and the Linux cluster using NAG compiler F95

wow, this was missing !

> The option "-DADD_BLAS_ONE_UNDERSCORE" does not help

of course it doesn't: most compilers add one underscore to symbols.
Since your blas/lapack symbols have already one underscore, why do 
you want to add one more?

> cft_fftw.o(.text+0xa15): undefined reference to `fftw_f77_create_plan_'
> cft_fftw.o(.text+0xaa1): undefined reference to `fftw_f77_'

is the nag compiler case-sensitive ? if it is, you need to
preprocess these two as well

> dtrtri.o(.text+0x30a): undefined reference to `dtrmm_'

this is either a problem of your libraries or of your way of linking, 
not of the code

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From goranka.bilalbegovic at zg.hinet.hr  Sun Mar 16 21:56:19 2003
From: goranka.bilalbegovic at zg.hinet.hr (Goranka Bilalbegovic)
Date: Sun, 16 Mar 2003 21:56:19 +0100
Subject: [Pw_forum] NAG compiler and  PWscf 1.2.0
References: <000b01c2ebdb$0b585a20$cf341dc3@gost> <200303162000.50088.giannozz@nest.sns.it>
Message-ID: <002101c2ebfe$b6ff4b40$6f321dc3@gost>




>
> this is either a problem of your libraries or of your way of linking,
> not of the code
>
> Paolo
>
 Thanks for your answer. I will check the libraries and the way of linking
(at the same time I did instalation and linking of the same libraries on SGI
ORIGIN, sgi f90 compiler, and there everything works). I know that this is
not the problem of the code. I never before used the NAG compiler and
decided to do this now because this is my only chance to run PWscf on the
Linux cluster. Nobody around me is using the NAG compiler (it came as an
addition to NAG numerical library). Therefore, I am looking for people
having some experience with NAG F95. The main problem are underscores, but I
would like also to check compiler options, although compilation now works.

Best regards,
Goranka



From zyli at 263.sina.com  Mon Mar 17 02:50:38 2003
From: zyli at 263.sina.com (zyli)
Date: Mon, 17 Mar 2003 09:50:38 +0800
Subject: [Pw_forum] Raman intensity and LDA+U
Message-ID: <20030317015038.5128.qmail@sina.com>

Dear Prof. de Gironcoli

    I read this statement from the abstract of your
talk in the workshop, where you use 'a consistent way' 
in fact. And I misunderstand it as an automatic way, 
since there is not enough documnets about it for me 
until now.

     Would you please give a description on how to use
PWSCF to do a LDA+U calculation in detail, or tell me
where can I find it? Thanks.

sincerely
zyli


----- Original Message -----
From:Stefano de Gironcoli <degironc at sissa.it>
To:pw_forum at pwscf.org
Subject:Re: [Pw_forum] Raman intensity and LDA+U
Date:Mon, 17 Mar 2003 02:05:19 +0800
> dear PWSCF users,
> 
> On Mon, 10 Mar 2003, zyli wrote:
> 
> > 
> >      It's said that the PWSCF can determine the Hubbard U
> > parameter in LDA+U calculations automaticaly. But in the 
> > INPUT.PW I also find that I need to give Hubbard_U as a 
> > parameter, why?
> > 
> 
> Where is it said that PWSCF can determine the Hubbard U parameter 
> AUTOMATICALLY ?
> It is not true. Please let me know where this is stated so we can 
> correct this error.
> 
> PWSCF can perform LDA+U calculations using an input value for U
> specified using the Hubbard_U variables in &system namelist.
> PWSCF can compute a value for U from the variation of the localized
> state occupancy due to a localized perturbing potential specified
> through the Hubbard_alpha variables in &system namelist.
> 
> Details about the idea are contained in Matteo Cococcioni's PhD thesis
> and in a paper we are currently writing.
> Defining automatic this procedure is, to say the least, an exageration.
> 
> Stefano de Gironcoli
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 


===================================================================


From baknoo at tokyo.rist.or.jp  Mon Mar 17 03:00:43 2003
From: baknoo at tokyo.rist.or.jp (Noah_Park)
Date: Mon, 17 Mar 2003 11:00:43 +0900
Subject: [Pw_forum] Raman intensity and LDA+U
References: <20030317015038.5128.qmail@sina.com>
Message-ID: <000a01c2ec29$04a9b400$4b00a8c0@u95e9iatlagckyh>

Dear All;
I would add something more to Zyle's question.
If only some bands are strongly localized and most others are delocalized, 
What is the decent way to give a "U" parameter to a selected bands ??
Hope to getting an answer from experienced person in LDA+U.

> Dear Prof. de Gironcoli
> 
>      Would you please give a description on how to use
> PWSCF to do a LDA+U calculation in detail, or tell me
> where can I find it? Thanks.
> 
> sincerely
> zyli
> 

Best regards,

Noa


From roman-nazarov at yandex.ru  Mon Mar 17 23:18:02 2003
From: roman-nazarov at yandex.ru (roman-nazarov)
Date: Tue, 18 Mar 2003 01:18:02 +0300 (MSK)
Subject: [Pw_forum] (no subject)
Message-ID: <3E76499A.000018.07086@pantene.yandex.ru>

Dear sirs.
Is it possible to use your PWscf programs in WINDOWS system? Please, let us
know.
Sincerely yous,
Roman Nasarov.


From proffess at yandex.ru  Wed Mar 19 10:00:03 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Wed, 19 Mar 2003 12:00:03 +0300 (MSK)
Subject: [Pw_forum] output error
Message-ID: <3E783193.000014.28220@camay.yandex.ru>

Dear All,

I calculated my structure, but I got error:


     Program PWSCF 1.2.0  starts ...
     Today is 18Mar2003 at 16:35:52 

     Ultrasoft (Vanderbilt) Pseudopotentials
     Gamma point only

     current dimensions of program pwscf are:
     ntypx=    6 npsx =    6 lmax =    3 npk =40000
     nbrx =     6 lqmax =     7 nqfm =     8
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  iosys  : error #        -1
      fixed occupations, gauss. broadening ignored
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  
Warning: card  ignored
 Reading pseudopotential file in UPF format

     current restart_mode = from_scratch
     current disk_io mode = default

     RECOVER from restart file has been switched off on input

     Writing file C120.save     
     file written
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup : error #        -1
     Dynamics, you should have no symmetries
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  


 --- Executing new GGEN Loop ---




     bravais-lattice index     =            8
     lattice parameter (a_0)   =      16.6473  a.u.
     unit-cell volume          =    2221.5829 (a.u.)^3
     number of atoms/cell      =          120
     number of atomic types    =            1
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     144.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     iswitch =  3  nstep  =  100

     celldm(1)=   16.64728  celldm(2)=    0.68880  celldm(3)=    0.69910
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = (  0.0000  0.6888  0.0000 )  
               a(3) = (  0.0000  0.0000  0.6991 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.0000  0.0000  0.0000 )  
               b(2) = (  0.0000  1.4518  0.0000 )  
               b(3) = (  0.0000  0.0000  1.4304 )  


     PSEUDO 1 is C  (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   627 points
     The pseudopotential has  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000
                                                             0.000   0.000

     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)

      cell mass = 109.42688 UMA 

      2 Sym.Ops. (no inversion)

                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s( 2) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 2) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


   Cartesian axes

     number of k points=    1
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

                       cryst. coord.
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff = 1010.8564  (  32411 G-vectors)     FFT grid: ( 64, 45, 45)
     G cutoff =  982.7771  (  31060 G-vectors)  smooth grid: ( 64, 45, 45)

     nbndx  =   960  nbnd   =   240  natomwfc =   480  npwx   =    3874
     nelec  =  480.00 nkb   =   960  ngl    =   32411

     Initial potential from superposition of free atoms
     Starting wfc are atomic
 
     Dynamical memory: 134.46Mb current, 203.45Mb maximum

     total cpu time spent up to now is     44.10 secs

     iteration #  1     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     total energy              =  1800.56572720 ryd
     estimated scf accuracy    <   469.23524379 ryd

     total cpu time spent up to now is    192.67 secs

     iteration #  2     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  9.0

     total energy              =  4667.84611459 ryd
     estimated scf accuracy    <  3628.70639335 ryd

     total cpu time spent up to now is    377.99 secs

     iteration #  3     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  8.0

     total energy              =  3381.81861388 ryd
     estimated scf accuracy    <  2007.40834624 ryd

     total cpu time spent up to now is    596.00 secs

     iteration #  4     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     total energy              =  2191.21346478 ryd
     estimated scf accuracy    <   733.09809067 ryd

     total cpu time spent up to now is    763.14 secs

     iteration #  5     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     total energy              =  2062.46536299 ryd
     estimated scf accuracy    <   618.67004598 ryd

     total cpu time spent up to now is    923.56 secs

     iteration #  6     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     total energy              =  1904.92876740 ryd
     estimated scf accuracy    <   387.88497183 ryd

     total cpu time spent up to now is   1065.32 secs

     iteration #  7     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     total energy              =  2471.06441650 ryd
     estimated scf accuracy    <  1009.02560558 ryd

     total cpu time spent up to now is   1219.91 secs

     iteration #  8     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     total energy              =  1664.76994329 ryd
     estimated scf accuracy    <   129.08756166 ryd

     total cpu time spent up to now is   1388.24 secs

     iteration #  9     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 11.0

     total energy              = 12533.96254778 ryd
     estimated scf accuracy    < 12864.77168493 ryd

     total cpu time spent up to now is   1671.29 secs

     iteration # 10     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 13.0

     total energy              = 15736.11558127 ryd
     estimated scf accuracy    < 17723.36598056 ryd

     total cpu time spent up to now is   1986.18 secs

     iteration # 11     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 21.0

     total energy              = 38301.41287537 ryd
     estimated scf accuracy    < 51506.98177710 ryd

     total cpu time spent up to now is   2371.85 secs

     iteration # 12     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
   WARNING: e(105) =-194.77841 is not converged to within  1.0E-02
   WARNING: e(108) =-193.73248 is not converged to within  1.0E-02
   WARNING: e(113) =-192.45314 is not converged to within  1.0E-02
   WARNING: e(119) =-191.49150 is not converged to within  1.0E-02
   WARNING: e(121) =-191.40798 is not converged to within  1.0E-02
   WARNING: e(122) =-191.02751 is not converged to within  1.0E-02
   WARNING: e(123) =-190.87831 is not converged to within  1.0E-02
   WARNING: e(124) =-190.61803 is not converged to within  1.0E-02
   WARNING: e(126) =-190.01486 is not converged to within  1.0E-02
   WARNING: e(127) =-189.78611 is not converged to within  1.0E-02
   WARNING: e(128) =-189.60391 is not converged to within  1.0E-02
   WARNING: e(129) =-189.45757 is not converged to within  1.0E-02
   WARNING: e(130) =-189.06106 is not converged to within  1.0E-02
   WARNING: e(131) =-189.04641 is not converged to within  1.0E-02
   WARNING: e(133) =-188.64861 is not converged to within  1.0E-02
   WARNING: e(134) =-188.35276 is not converged to within  1.0E-02
   WARNING: e(135) =-188.22530 is not converged to within  1.0E-02
   WARNING: e(136) =-188.12015 is not converged to within  1.0E-02
   WARNING: e(138) =-187.84320 is not converged to within  1.0E-02
   WARNING: e(139) =-187.64049 is not converged to within  1.0E-02
   WARNING: e(141) =-186.96153 is not converged to within  1.0E-02
   WARNING: e(142) =-186.86650 is not converged to within  1.0E-02
   WARNING: e(144) =-186.48503 is not converged to within  1.0E-02
   WARNING: e(145) =-186.29665 is not converged to within  1.0E-02
   WARNING: e(147) =-185.65158 is not converged to within  1.0E-02
   WARNING: e(148) =-185.61889 is not converged to within  1.0E-02
   WARNING: e(149) =-185.61351 is not converged to within  1.0E-02
   WARNING: e(150) =-185.28313 is not converged to within  1.0E-02
   WARNING: e(151) =-184.82024 is not converged to within  1.0E-02
   WARNING: e(152) =-184.66422 is not converged to within  1.0E-02
   WARNING: e(153) =-184.49815 is not converged to within  1.0E-02
   WARNING: e(154) =-184.47862 is not converged to within  1.0E-02
   WARNING: e(155) =-184.25342 is not converged to within  1.0E-02
   WARNING: e(156) =-184.21551 is not converged to within  1.0E-02
   WARNING: e(157) =-183.97891 is not converged to within  1.0E-02
   WARNING: e(158) =-183.76673 is not converged to within  1.0E-02
   WARNING: e(159) =-183.62233 is not converged to within  1.0E-02
   WARNING: e(160) =-183.44910 is not converged to within  1.0E-02
   WARNING: e(161) =-182.97103 is not converged to within  1.0E-02
   WARNING: e(162) =-182.88698 is not converged to within  1.0E-02
   WARNING: e(163) =-182.81079 is not converged to within  1.0E-02
   WARNING: e(164) =-182.62311 is not converged to within  1.0E-02
   WARNING: e(165) =-182.49613 is not converged to within  1.0E-02
   WARNING: e(166) =-182.44376 is not converged to within  1.0E-02
   WARNING: e(169) =-182.02246 is not converged to within  1.0E-02
   WARNING: e(170) =-181.97742 is not converged to within  1.0E-02
   WARNING: e(171) =-181.87108 is not converged to within  1.0E-02
   WARNING: e(172) =-181.51098 is not converged to within  1.0E-02
   WARNING: e(173) =-181.33766 is not converged to within  1.0E-02
   WARNING: e(174) =-181.31507 is not converged to within  1.0E-02
   WARNING: e(175) =-181.02118 is not converged to within  1.0E-02
   WARNING: e(176) =-180.48877 is not converged to within  1.0E-02
   WARNING: e(177) =-180.31761 is not converged to within  1.0E-02
   WARNING: e(178) =-180.29383 is not converged to within  1.0E-02
   WARNING: e(179) =-180.26051 is not converged to within  1.0E-02
   WARNING: e(180) =-179.93156 is not converged to within  1.0E-02
   WARNING: e(181) =-179.65844 is not converged to within  1.0E-02
   WARNING: e(182) =-179.52373 is not converged to within  1.0E-02
   WARNING: e(183) =-179.37325 is not converged to within  1.0E-02
   WARNING: e(184) =-178.98003 is not converged to within  1.0E-02
   WARNING: e(185) =-178.82015 is not converged to within  1.0E-02
   WARNING: e(186) =-178.62827 is not converged to within  1.0E-02
   WARNING: e(187) =-178.43871 is not converged to within  1.0E-02
   WARNING: e(190) =-177.88304 is not converged to within  1.0E-02
   WARNING: e(191) =-177.80237 is not converged to within  1.0E-02
   WARNING: e(192) =-177.70435 is not converged to within  1.0E-02
   WARNING: e(193) =-177.63747 is not converged to within  1.0E-02
   WARNING: e(194) =-177.45532 is not converged to within  1.0E-02
   WARNING: e(195) =-177.30380 is not converged to within  1.0E-02
   WARNING: e(196) =-177.22076 is not converged to within  1.0E-02
   WARNING: e(197) =-177.10047 is not converged to within  1.0E-02
   WARNING: e(198) =-176.77269 is not converged to within  1.0E-02
   WARNING: e(199) =-176.67426 is not converged to within  1.0E-02
   WARNING: e(200) =-176.39263 is not converged to within  1.0E-02
   WARNING: e(201) =-176.23911 is not converged to within  1.0E-02
   WARNING: e(202) =-176.15036 is not converged to within  1.0E-02
   WARNING: e(203) =-176.05963 is not converged to within  1.0E-02
   WARNING: e(204) =-175.95998 is not converged to within  1.0E-02
   WARNING: e(205) =-175.80531 is not converged to within  1.0E-02
   WARNING: e(206) =-175.65589 is not converged to within  1.0E-02
   WARNING: e(207) =-175.57124 is not converged to within  1.0E-02
   WARNING: e(208) =-175.14223 is not converged to within  1.0E-02
   WARNING: e(209) =-174.86312 is not converged to within  1.0E-02
   WARNING: e(210) =-174.78694 is not converged to within  1.0E-02
   WARNING: e(211) =-174.68618 is not converged to within  1.0E-02
   WARNING: e(212) =-174.51543 is not converged to within  1.0E-02
   WARNING: e(213) =-174.34529 is not converged to within  1.0E-02
   WARNING: e(214) =-173.96432 is not converged to within  1.0E-02
   WARNING: e(215) =-173.88967 is not converged to within  1.0E-02
   WARNING: e(216) =-173.75929 is not converged to within  1.0E-02
   WARNING: e(217) =-173.39225 is not converged to within  1.0E-02
   WARNING: e(218) =-173.28551 is not converged to within  1.0E-02
   WARNING: e(219) =-173.16161 is not converged to within  1.0E-02
   WARNING: e(220) =-173.06518 is not converged to within  1.0E-02
   WARNING: e(221) =-173.03677 is not converged to within  1.0E-02
   WARNING: e(222) =-172.68260 is not converged to within  1.0E-02
   WARNING: e(223) =-172.60409 is not converged to within  1.0E-02
   WARNING: e(224) =-172.47231 is not converged to within  1.0E-02
   WARNING: e(225) =-172.15654 is not converged to within  1.0E-02
   WARNING: e(226) =-171.86072 is not converged to within  1.0E-02
   WARNING: e(227) =-171.75885 is not converged to within  1.0E-02
   WARNING: e(228) =-171.20849 is not converged to within  1.0E-02
   WARNING: e(229) =-171.13460 is not converged to within  1.0E-02
   WARNING: e(230) =-170.95919 is not converged to within  1.0E-02
   WARNING: e(231) =-170.65947 is not converged to within  1.0E-02
   WARNING: e(232) =-170.48934 is not converged to within  1.0E-02
   WARNING: e(233) =-170.13544 is not converged to within  1.0E-02
   WARNING: e(234) =-169.76497 is not converged to within  1.0E-02
   WARNING: e(235) =-169.22050 is not converged to within  1.0E-02
   WARNING: e(236) =-169.11579 is not converged to within  1.0E-02
   WARNING: e(237) =-168.54633 is not converged to within  1.0E-02
   WARNING: e(238) =-167.98705 is not converged to within  1.0E-02
   WARNING: e(239) =-167.45469 is not converged to within  1.0E-02
   WARNING: e(240) =-167.11358 is not converged to within  1.0E-02
   WARNING: e(235) =-170.95352 is not converged to within  1.0E-02
 warning :   1 eigenvectors not converged after   2 attemps
     ethr =  1.00E-02,  avg # of iterations = 42.0

     total energy              = 38322.95124767 ryd
     estimated scf accuracy    <338099.55190414 ryd

     total cpu time spent up to now is   3169.57 secs

     iteration # 13     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 18.0

     total energy              = 30812.24597260 ryd
     estimated scf accuracy    < 44493.84193498 ryd

     total cpu time spent up to now is   3642.33 secs

     iteration # 14     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
   WARNING: e(218) = -32.35241 is not converged to within  1.0E-02
   WARNING: e(219) = -32.32747 is not converged to within  1.0E-02
   WARNING: e(226) = -31.96355 is not converged to within  1.0E-02
   WARNING: e(227) = -31.84162 is not converged to within  1.0E-02
   WARNING: e(229) = -31.65762 is not converged to within  1.0E-02
   WARNING: e(232) = -31.53961 is not converged to within  1.0E-02
   WARNING: e(233) = -31.37907 is not converged to within  1.0E-02
   WARNING: e(234) = -31.35044 is not converged to within  1.0E-02
   WARNING: e(235) = -31.32299 is not converged to within  1.0E-02
   WARNING: e(236) = -31.22279 is not converged to within  1.0E-02
     ethr =  1.00E-02,  avg # of iterations = 36.0

     total energy              = 50796.66949477 ryd
     estimated scf accuracy    < 80407.37378150 ryd

     total cpu time spent up to now is   4314.83 secs

     iteration # 15     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
   WARNING: e(215) = -35.54513 is not converged to within  1.0E-02
   WARNING: e(218) = -35.33760 is not converged to within  1.0E-02
   WARNING: e(222) = -34.97812 is not converged to within  1.0E-02
   WARNING: e(223) = -34.93882 is not converged to within  1.0E-02
   WARNING: e(224) = -34.92163 is not converged to within  1.0E-02
   WARNING: e(227) = -34.66898 is not converged to within  1.0E-02
   WARNING: e(230) = -34.48455 is not converged to within  1.0E-02
   WARNING: e(231) = -34.32214 is not converged to within  1.0E-02
   WARNING: e(232) = -34.27178 is not converged to within  1.0E-02
   WARNING: e(233) = -34.17869 is not converged to within  1.0E-02
   WARNING: e(234) = -34.14378 is not converged to within  1.0E-02
   WARNING: e(235) = -34.13568 is not converged to within  1.0E-02
     ethr =  1.00E-02,  avg # of iterations = 25.0

     total energy              = 40138.31069016 ryd
     estimated scf accuracy    < 76123.07552440 ryd

     total cpu time spent up to now is   4966.83 secs

     iteration # 16     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
   WARNING: e(184) = -21.27214 is not converged to within  1.0E-02
   WARNING: e(187) = -21.16257 is not converged to within  1.0E-02
   WARNING: e(191) = -20.93219 is not converged to within  1.0E-02
   WARNING: e(193) = -20.90464 is not converged to within  1.0E-02
   WARNING: e(196) = -20.77935 is not converged to within  1.0E-02
   WARNING: e(197) = -20.70928 is not converged to within  1.0E-02
   WARNING: e(200) = -20.58497 is not converged to within  1.0E-02
   WARNING: e(202) = -20.53581 is not converged to within  1.0E-02
   WARNING: e(203) = -20.46506 is not converged to within  1.0E-02
   WARNING: e(204) = -20.41273 is not converged to within  1.0E-02
   WARNING: e(205) = -20.37983 is not converged to within  1.0E-02
   WARNING: e(206) = -20.36230 is not converged to within  1.0E-02
   WARNING: e(207) = -20.30613 is not converged to within  1.0E-02
   WARNING: e(208) = -20.24126 is not converged to within  1.0E-02
   WARNING: e(209) = -20.20554 is not converged to within  1.0E-02
   WARNING: e(210) = -20.19023 is not converged to within  1.0E-02
   WARNING: e(211) = -20.16900 is not converged to within  1.0E-02
   WARNING: e(212) = -20.13519 is not converged to within  1.0E-02
   WARNING: e(213) = -20.10858 is not converged to within  1.0E-02
   WARNING: e(214) = -20.07877 is not converged to within  1.0E-02
   WARNING: e(215) = -20.02821 is not converged to within  1.0E-02
   WARNING: e(216) = -19.95745 is not converged to within  1.0E-02
   WARNING: e(217) = -19.94844 is not converged to within  1.0E-02
   WARNING: e(218) = -19.94050 is not converged to within  1.0E-02
   WARNING: e(219) = -19.86892 is not converged to within  1.0E-02
   WARNING: e(220) = -19.83178 is not converged to within  1.0E-02
   WARNING: e(221) = -19.79648 is not converged to within  1.0E-02
   WARNING: e(222) = -19.71856 is not converged to within  1.0E-02
   WARNING: e(223) = -19.66307 is not converged to within  1.0E-02
   WARNING: e(224) = -19.59254 is not converged to within  1.0E-02
   WARNING: e(225) = -19.56019 is not converged to within  1.0E-02
   WARNING: e(226) = -19.53885 is not converged to within  1.0E-02
   WARNING: e(227) = -19.50121 is not converged to within  1.0E-02
   WARNING: e(228) = -19.45829 is not converged to within  1.0E-02
   WARNING: e(229) = -19.41963 is not converged to within  1.0E-02
   WARNING: e(230) = -19.37086 is not converged to within  1.0E-02
   WARNING: e(231) = -19.32673 is not converged to within  1.0E-02
   WARNING: e(232) = -19.25484 is not converged to within  1.0E-02
   WARNING: e(233) = -19.23532 is not converged to within  1.0E-02
   WARNING: e(234) = -19.17225 is not converged to within  1.0E-02
   WARNING: e(235) = -19.14531 is not converged to within  1.0E-02
   WARNING: e(236) = -18.97365 is not converged to within  1.0E-02
   WARNING: e(237) = -18.92273 is not converged to within  1.0E-02
   WARNING: e(238) = -18.86291 is not converged to within  1.0E-02
   WARNING: e(239) = -18.77621 is not converged to within  1.0E-02
   WARNING: e(240) = -18.68007 is not converged to within  1.0E-02
     ethr =  1.00E-02,  avg # of iterations = 36.0

     total energy              = 34008.54126816 ryd
     estimated scf accuracy    < 54844.90160349 ryd

     total cpu time spent up to now is   5734.02 secs

     iteration # 17     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
   WARNING: e(129) = -35.57066 is not converged to within  1.0E-02
   WARNING: e(130) = -35.54861 is not converged to within  1.0E-02
   WARNING: e(131) = -35.42052 is not converged to within  1.0E-02
   WARNING: e(140) = -35.04845 is not converged to within  1.0E-02
   WARNING: e(143) = -34.86812 is not converged to within  1.0E-02
   WARNING: e(144) = -34.82652 is not converged to within  1.0E-02
   WARNING: e(145) = -34.76866 is not converged to within  1.0E-02
   WARNING: e(148) = -34.63920 is not converged to within  1.0E-02
   WARNING: e(150) = -34.53736 is not converged to within  1.0E-02
   WARNING: e(151) = -34.46617 is not converged to within  1.0E-02
   WARNING: e(152) = -34.40153 is not converged to within  1.0E-02
   WARNING: e(153) = -34.31518 is not converged to within  1.0E-02
   WARNING: e(155) = -34.11866 is not converged to within  1.0E-02
   WARNING: e(156) = -34.07156 is not converged to within  1.0E-02
   WARNING: e(157) = -33.99791 is not converged to within  1.0E-02
   WARNING: e(158) = -33.89023 is not converged to within  1.0E-02
   WARNING: e(159) = -33.86203 is not converged to within  1.0E-02
   WARNING: e(160) = -33.82286 is not converged to within  1.0E-02
   WARNING: e(161) = -33.75875 is not converged to within  1.0E-02
   WARNING: e(162) = -33.64211 is not converged to within  1.0E-02
   WARNING: e(163) = -33.61542 is not converged to within  1.0E-02
   WARNING: e(164) = -33.58470 is not converged to within  1.0E-02
   WARNING: e(165) = -33.56226 is not converged to within  1.0E-02
   WARNING: e(166) = -33.54302 is not converged to within  1.0E-02
   WARNING: e(167) = -33.48156 is not converged to within  1.0E-02
   WARNING: e(168) = -33.47214 is not converged to within  1.0E-02
   WARNING: e(169) = -33.37087 is not converged to within  1.0E-02
   WARNING: e(170) = -33.33459 is not converged to within  1.0E-02
   WARNING: e(171) = -33.27728 is not converged to within  1.0E-02
   WARNING: e(173) = -33.18684 is not converged to within  1.0E-02
   WARNING: e(174) = -33.15920 is not converged to within  1.0E-02
   WARNING: e(175) = -33.13990 is not converged to within  1.0E-02
   WARNING: e(176) = -33.06909 is not converged to within  1.0E-02
   WARNING: e(177) = -33.00119 is not converged to within  1.0E-02
   WARNING: e(178) = -32.98972 is not converged to within  1.0E-02
   WARNING: e(179) = -32.86156 is not converged to within  1.0E-02
   WARNING: e(180) = -32.83432 is not converged to within  1.0E-02
   WARNING: e(181) = -32.79541 is not converged to within  1.0E-02
   WARNING: e(182) = -32.67622 is not converged to within  1.0E-02
   WARNING: e(183) = -32.62877 is not converged to within  1.0E-02
   WARNING: e(184) = -32.62210 is not converged to within  1.0E-02
   WARNING: e(185) = -32.61129 is not converged to within  1.0E-02
   WARNING: e(186) = -32.54860 is not converged to within  1.0E-02
   WARNING: e(187) = -32.52430 is not converged to within  1.0E-02
   WARNING: e(188) = -32.38739 is not converged to within  1.0E-02
   WARNING: e(189) = -32.32608 is not converged to within  1.0E-02
   WARNING: e(190) = -32.31141 is not converged to within  1.0E-02
   WARNING: e(191) = -32.27636 is not converged to within  1.0E-02
   WARNING: e(192) = -32.24771 is not converged to within  1.0E-02
   WARNING: e(193) = -32.12551 is not converged to within  1.0E-02
   WARNING: e(194) = -32.10844 is not converged to within  1.0E-02
   WARNING: e(195) = -32.06606 is not converged to within  1.0E-02
   WARNING: e(196) = -32.02824 is not converged to within  1.0E-02
   WARNING: e(197) = -32.01744 is not converged to within  1.0E-02
   WARNING: e(198) = -31.99047 is not converged to within  1.0E-02
   WARNING: e(199) = -31.95211 is not converged to within  1.0E-02
   WARNING: e(200) = -31.93031 is not converged to within  1.0E-02
   WARNING: e(201) = -31.87801 is not converged to within  1.0E-02
   WARNING: e(202) = -31.86210 is not converged to within  1.0E-02
   WARNING: e(203) = -31.82290 is not converged to within  1.0E-02
   WARNING: e(204) = -31.80042 is not converged to within  1.0E-02
   WARNING: e(205) = -31.78753 is not converged to within  1.0E-02
   WARNING: e(206) = -31.71798 is not converged to within  1.0E-02
   WARNING: e(207) = -31.62890 is not converged to within  1.0E-02
   WARNING: e(208) = -31.60855 is not converged to within  1.0E-02
   WARNING: e(209) = -31.59081 is not converged to within  1.0E-02
   WARNING: e(210) = -31.51560 is not converged to within  1.0E-02
   WARNING: e(211) = -31.46880 is not converged to within  1.0E-02
   WARNING: e(212) = -31.38387 is not converged to within  1.0E-02
   WARNING: e(213) = -31.38148 is not converged to within  1.0E-02
   WARNING: e(214) = -31.33877 is not converged to within  1.0E-02
   WARNING: e(215) = -31.26611 is not converged to within  1.0E-02
   WARNING: e(216) = -31.20054 is not converged to within  1.0E-02
   WARNING: e(217) = -31.12921 is not converged to within  1.0E-02
   WARNING: e(218) = -31.10027 is not converged to within  1.0E-02
   WARNING: e(219) = -31.01189 is not converged to within  1.0E-02
   WARNING: e(220) = -30.99648 is not converged to within  1.0E-02
   WARNING: e(221) = -30.97574 is not converged to within  1.0E-02
   WARNING: e(222) = -30.91506 is not converged to within  1.0E-02
   WARNING: e(223) = -30.89563 is not converged to within  1.0E-02
   WARNING: e(224) = -30.81299 is not converged to within  1.0E-02
   WARNING: e(225) = -30.76235 is not converged to within  1.0E-02
   WARNING: e(226) = -30.65734 is not converged to within  1.0E-02
   WARNING: e(227) = -30.59474 is not converged to within  1.0E-02
   WARNING: e(228) = -30.55283 is not converged to within  1.0E-02
   WARNING: e(229) = -30.50070 is not converged to within  1.0E-02
   WARNING: e(230) = -30.41283 is not converged to within  1.0E-02
   WARNING: e(231) = -30.39919 is not converged to within  1.0E-02
   WARNING: e(232) = -30.27433 is not converged to within  1.0E-02
   WARNING: e(233) = -30.22053 is not converged to within  1.0E-02
   WARNING: e(234) = -30.13079 is not converged to within  1.0E-02
   WARNING: e(235) = -30.05398 is not converged to within  1.0E-02
   WARNING: e(236) = -29.97324 is not converged to within  1.0E-02
   WARNING: e(237) = -29.95754 is not converged to within  1.0E-02
   WARNING: e(238) = -29.87763 is not converged to within  1.0E-02
   WARNING: e(239) = -29.77897 is not converged to within  1.0E-02
   WARNING: e(240) = -29.67277 is not converged to within  1.0E-02
   WARNING: e(239) = -30.25597 is not converged to within  1.0E-02
 warning :   1 eigenvectors not converged after   2 attemps
     ethr =  1.00E-02,  avg # of iterations = 42.0

     total energy              = 45096.13886510 ryd
     estimated scf accuracy    < 75657.04707391 ryd

     total cpu time spent up to now is   6702.96 secs

     iteration # 18     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
   WARNING: e( 51) =-180.39217 is not converged to within  1.0E-02
   WARNING: e( 61) =-178.38807 is not converged to within  1.0E-02
   WARNING: e( 78) =-175.17446 is not converged to within  1.0E-02
   WARNING: e( 79) =-174.85055 is not converged to within  1.0E-02
   WARNING: e( 80) =-174.76003 is not converged to within  1.0E-02
   WARNING: e( 81) =-174.73647 is not converged to within  1.0E-02
   WARNING: e( 82) =-174.69354 is not converged to within  1.0E-02
   WARNING: e( 87) =-174.13212 is not converged to within  1.0E-02
   WARNING: e( 89) =-173.57725 is not converged to within  1.0E-02
   WARNING: e( 90) =-173.06215 is not converged to within  1.0E-02
   WARNING: e( 91) =-172.88928 is not converged to within  1.0E-02
   WARNING: e( 93) =-172.57848 is not converged to within  1.0E-02
   WARNING: e( 94) =-172.52071 is not converged to within  1.0E-02
   WARNING: e( 95) =-172.44751 is not converged to within  1.0E-02
   WARNING: e( 96) =-172.32258 is not converged to within  1.0E-02
   WARNING: e( 97) =-172.26398 is not converged to within  1.0E-02
   WARNING: e( 98) =-172.14504 is not converged to within  1.0E-02
   WARNING: e( 99) =-172.05533 is not converged to within  1.0E-02
   WARNING: e(100) =-171.71902 is not converged to within  1.0E-02
   WARNING: e(101) =-171.60024 is not converged to within  1.0E-02
   WARNING: e(102) =-171.54921 is not converged to within  1.0E-02
   WARNING: e(104) =-171.23685 is not converged to within  1.0E-02
   WARNING: e(106) =-171.08468 is not converged to within  1.0E-02
   WARNING: e(107) =-170.62457 is not converged to within  1.0E-02
   WARNING: e(108) =-170.46478 is not converged to within  1.0E-02
   WARNING: e(109) =-170.42265 is not converged to within  1.0E-02
   WARNING: e(110) =-170.35864 is not converged to within  1.0E-02
   WARNING: e(111) =-169.86163 is not converged to within  1.0E-02
   WARNING: e(112) =-169.84219 is not converged to within  1.0E-02
   WARNING: e(113) =-169.66341 is not converged to within  1.0E-02
   WARNING: e(114) =-169.60517 is not converged to within  1.0E-02
   WARNING: e(115) =-169.56829 is not converged to within  1.0E-02
   WARNING: e(116) =-169.42922 is not converged to within  1.0E-02
   WARNING: e(117) =-169.31484 is not converged to within  1.0E-02
   WARNING: e(118) =-168.97561 is not converged to within  1.0E-02
   WARNING: e(119) =-168.83513 is not converged to within  1.0E-02
   WARNING: e(121) =-168.39583 is not converged to within  1.0E-02
   WARNING: e(122) =-168.31971 is not converged to within  1.0E-02
   WARNING: e(123) =-168.23110 is not converged to within  1.0E-02
   WARNING: e(124) =-168.17611 is not converged to within  1.0E-02
   WARNING: e(125) =-168.11685 is not converged to within  1.0E-02
   WARNING: e(126) =-167.99266 is not converged to within  1.0E-02
   WARNING: e(127) =-167.92367 is not converged to within  1.0E-02
   WARNING: e(128) =-167.83268 is not converged to within  1.0E-02
   WARNING: e(129) =-167.75427 is not converged to within  1.0E-02
   WARNING: e(130) =-167.74811 is not converged to within  1.0E-02
   WARNING: e(131) =-167.68051 is not converged to within  1.0E-02
   WARNING: e(132) =-167.57109 is not converged to within  1.0E-02
   WARNING: e(133) =-167.54825 is not converged to within  1.0E-02
   WARNING: e(134) =-167.38508 is not converged to within  1.0E-02
   WARNING: e(135) =-167.15623 is not converged to within  1.0E-02
   WARNING: e(136) =-166.92788 is not converged to within  1.0E-02
   WARNING: e(137) =-166.89607 is not converged to within  1.0E-02
   WARNING: e(138) =-166.74655 is not converged to within  1.0E-02
   WARNING: e(140) =-166.53920 is not converged to within  1.0E-02
   WARNING: e(141) =-166.45825 is not converged to within  1.0E-02
   WARNING: e(142) =-166.40762 is not converged to within  1.0E-02
   WARNING: e(143) =-166.22735 is not converged to within  1.0E-02
   WARNING: e(144) =-165.81881 is not converged to within  1.0E-02
   WARNING: e(145) =-165.65585 is not converged to within  1.0E-02
   WARNING: e(146) =-165.56733 is not converged to within  1.0E-02
   WARNING: e(147) =-165.20719 is not converged to within  1.0E-02
   WARNING: e(148) =-164.92171 is not converged to within  1.0E-02
   WARNING: e(149) =-164.69274 is not converged to within  1.0E-02
   WARNING: e(150) =-164.65955 is not converged to within  1.0E-02
   WARNING: e(151) =-164.48030 is not converged to within  1.0E-02
   WARNING: e(152) =-164.46785 is not converged to within  1.0E-02
   WARNING: e(153) =-164.38186 is not converged to within  1.0E-02
   WARNING: e(154) =-164.18269 is not converged to within  1.0E-02
   WARNING: e(155) =-164.05597 is not converged to within  1.0E-02
   WARNING: e(156) =-163.89030 is not converged to within  1.0E-02
   WARNING: e(157) =-163.69380 is not converged to within  1.0E-02
   WARNING: e(158) =-163.59710 is not converged to within  1.0E-02
   WARNING: e(159) =-163.51706 is not converged to within  1.0E-02
   WARNING: e(160) =-163.41908 is not converged to within  1.0E-02
   WARNING: e(161) =-163.39338 is not converged to within  1.0E-02
   WARNING: e(162) =-163.17042 is not converged to within  1.0E-02
   WARNING: e(163) =-163.09615 is not converged to within  1.0E-02
   WARNING: e(164) =-162.94085 is not converged to within  1.0E-02
   WARNING: e(165) =-162.82671 is not converged to within  1.0E-02
   WARNING: e(166) =-162.78368 is not converged to within  1.0E-02
   WARNING: e(167) =-162.41172 is not converged to within  1.0E-02
   WARNING: e(168) =-162.37222 is not converged to within  1.0E-02
   WARNING: e(169) =-162.23975 is not converged to within  1.0E-02
   WARNING: e(170) =-162.10770 is not converged to within  1.0E-02
   WARNING: e(171) =-162.03686 is not converged to within  1.0E-02
   WARNING: e(172) =-161.92712 is not converged to within  1.0E-02
   WARNING: e(173) =-161.84252 is not converged to within  1.0E-02
   WARNING: e(174) =-161.76075 is not converged to within  1.0E-02
   WARNING: e(175) =-161.67077 is not converged to within  1.0E-02
   WARNING: e(176) =-161.49034 is not converged to within  1.0E-02
   WARNING: e(177) =-161.44314 is not converged to within  1.0E-02
   WARNING: e(178) =-161.19409 is not converged to within  1.0E-02
   WARNING: e(179) =-161.11225 is not converged to within  1.0E-02
   WARNING: e(180) =-160.93099 is not converged to within  1.0E-02
   WARNING: e(181) =-160.79459 is not converged to within  1.0E-02
   WARNING: e(182) =-160.65603 is not converged to within  1.0E-02
   WARNING: e(183) =-160.47790 is not converged to within  1.0E-02
   WARNING: e(184) =-160.38209 is not converged to within  1.0E-02
   WARNING: e(185) =-160.23150 is not converged to within  1.0E-02
   WARNING: e(186) =-160.09983 is not converged to within  1.0E-02
   WARNING: e(187) =-159.98832 is not converged to within  1.0E-02
   WARNING: e(188) =-159.84497 is not converged to within  1.0E-02
   WARNING: e(189) =-159.74752 is not converged to within  1.0E-02
   WARNING: e(190) =-159.71262 is not converged to within  1.0E-02
   WARNING: e(191) =-159.68211 is not converged to within  1.0E-02
   WARNING: e(192) =-159.21944 is not converged to within  1.0E-02
   WARNING: e(193) =-159.17499 is not converged to within  1.0E-02
   WARNING: e(194) =-159.02174 is not converged to within  1.0E-02
   WARNING: e(195) =-158.88061 is not converged to within  1.0E-02
   WARNING: e(196) =-158.82092 is not converged to within  1.0E-02
   WARNING: e(197) =-158.64878 is not converged to within  1.0E-02
   WARNING: e(198) =-158.42806 is not converged to within  1.0E-02
   WARNING: e(199) =-158.38517 is not converged to within  1.0E-02
   WARNING: e(200) =-158.16854 is not converged to within  1.0E-02
   WARNING: e(201) =-158.06926 is not converged to within  1.0E-02
   WARNING: e(202) =-157.93228 is not converged to within  1.0E-02
   WARNING: e(203) =-157.87177 is not converged to within  1.0E-02
   WARNING: e(204) =-157.72819 is not converged to within  1.0E-02
   WARNING: e(205) =-157.58677 is not converged to within  1.0E-02
   WARNING: e(206) =-157.35192 is not converged to within  1.0E-02
   WARNING: e(207) =-157.21724 is not converged to within  1.0E-02
   WARNING: e(208) =-157.18367 is not converged to within  1.0E-02
   WARNING: e(209) =-156.98182 is not converged to within  1.0E-02
   WARNING: e(210) =-156.83743 is not converged to within  1.0E-02
   WARNING: e(211) =-156.49608 is not converged to within  1.0E-02
   WARNING: e(212) =-156.44398 is not converged to within  1.0E-02
   WARNING: e(213) =-156.42546 is not converged to within  1.0E-02
   WARNING: e(214) =-156.08412 is not converged to within  1.0E-02
   WARNING: e(215) =-155.83417 is not converged to within  1.0E-02
   WARNING: e(216) =-155.71084 is not converged to within  1.0E-02
   WARNING: e(217) =-155.52967 is not converged to within  1.0E-02
   WARNING: e(218) =-155.50311 is not converged to within  1.0E-02
   WARNING: e(219) =-155.21709 is not converged to within  1.0E-02
   WARNING: e(220) =-155.17778 is not converged to within  1.0E-02
   WARNING: e(221) =-154.99895 is not converged to within  1.0E-02
   WARNING: e(222) =-154.76234 is not converged to within  1.0E-02
   WARNING: e(223) =-154.67198 is not converged to within  1.0E-02
   WARNING: e(224) =-154.37610 is not converged to within  1.0E-02
   WARNING: e(225) =-154.32561 is not converged to within  1.0E-02
   WARNING: e(226) =-153.96416 is not converged to within  1.0E-02
   WARNING: e(227) =-153.92127 is not converged to within  1.0E-02
   WARNING: e(228) =-153.77731 is not converged to within  1.0E-02
   WARNING: e(229) =-153.45021 is not converged to within  1.0E-02
   WARNING: e(230) =-153.37149 is not converged to within  1.0E-02
   WARNING: e(231) =-153.11525 is not converged to within  1.0E-02
   WARNING: e(232) =-152.98891 is not converged to within  1.0E-02
   WARNING: e(233) =-152.79600 is not converged to within  1.0E-02
   WARNING: e(234) =-152.51754 is not converged to within  1.0E-02
   WARNING: e(235) =-152.12297 is not converged to within  1.0E-02
   WARNING: e(236) =-151.85806 is not converged to within  1.0E-02
   WARNING: e(237) =-151.81999 is not converged to within  1.0E-02
   WARNING: e(238) =-151.20221 is not converged to within  1.0E-02
   WARNING: e(239) =-151.02685 is not converged to within  1.0E-02
   WARNING: e(240) =-150.56216 is not converged to within  1.0E-02
     ethr =  1.00E-02,  avg # of iterations = 38.0

     total energy              = 42526.77407870 ryd
     estimated scf accuracy    <260695.34340885 ryd

     total cpu time spent up to now is   7627.98 secs

     iteration # 19     ecut=    35.00 ryd     beta=0.70
     Davidson diagonalization with overlap
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from rdiaghg : error #       721
     info =/= 0
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

    What is wrong?
Thanks.
Sergey



From eyvaz_isaev at yahoo.com  Wed Mar 19 10:35:38 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 19 Mar 2003 01:35:38 -0800 (PST)
Subject: [Pw_forum] output error
In-Reply-To: <3E783193.000014.28220@camay.yandex.ru>
Message-ID: <20030319093538.8738.qmail@web80409.mail.yahoo.com>

Hi Sergei, 

It means that the diagonalization process was not
successful  with a given (machine) accuracy. In my
experience sometime a higher cutoff energy fixed  the
problem. You can also try a lower cutoff energy
because the one you used seems to be high (for your
system).  

Besides there are a couple error in your input file
and I will send you the revised files.

Regards,
Eyvaz.

--- Sergei Lisenkov <proffess at yandex.ru> wrote:
> Dear All,
> 
> I calculated my structure, but I got error:
> 
> 
>      Program PWSCF 1.2.0  starts ...
>      Today is 18Mar2003 at 16:35:52 
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
>      Gamma point only
> 
>      current dimensions of program pwscf are:
>      ntypx=    6 npsx =    6 lmax =    3 npk =40000
>      nbrx =     6 lqmax =     7 nqfm =     8
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from  iosys  : error #        -1
>       fixed occupations, gauss. broadening ignored
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>   
> Warning: card  ignored
>  Reading pseudopotential file in UPF format
> 
>      current restart_mode = from_scratch
>      current disk_io mode = default
> 
>      RECOVER from restart file has been switched off
> on input
> 
>      Writing file C120.save     
>      file written
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from setup : error #        -1
>      Dynamics, you should have no symmetries
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>   
> 
> 
>  --- Executing new GGEN Loop ---
> 
> 
> 
> 
>      bravais-lattice index     =            8
>      lattice parameter (a_0)   =      16.6473  a.u.
>      unit-cell volume          =    2221.5829
> (a.u.)^3
>      number of atoms/cell      =          120
>      number of atomic types    =            1
>      kinetic-energy cutoff     =      35.0000  Ry
>      charge density cutoff     =     144.0000  Ry
>      convergence threshold     =      1.0E-08
>      beta                      =       0.7000
>      number of iterations used =            8  plain
>     mixing
>      Exchange-correlation      =  SLA  PW   PBE  PBE
> (1434)
>      iswitch =  3  nstep  =  100
> 
>      celldm(1)=   16.64728  celldm(2)=    0.68880 
> celldm(3)=    0.69910
>      celldm(4)=    0.00000  celldm(5)=    0.00000 
> celldm(6)=    0.00000
> 
>      crystal axes: (cart. coord. in units of a_0)
>                a(1) = (  1.0000  0.0000  0.0000 )  
>                a(2) = (  0.0000  0.6888  0.0000 )  
>                a(3) = (  0.0000  0.0000  0.6991 )  
> 
>      reciprocal axes: (cart. coord. in units 2
> pi/a_0)
>                b(1) = (  1.0000  0.0000  0.0000 )  
>                b(2) = (  0.0000  1.4518  0.0000 )  
>                b(3) = (  0.0000  0.0000  1.4304 )  
> 
> 
>      PSEUDO 1 is C  (US)    zval =  4.0   lmax= 2  
> lloc= 0
>      Version   0  0  0 of US pseudo code
>      Using log mesh of   627 points
>      The pseudopotential has  4 beta functions with:
> 
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>      Q(r) pseudized with  0 coefficients,  rinner = 
>   0.000   0.000   0.000
>                                                     
>         0.000   0.000
> 
>      atomic species   valence    mass    
> pseudopotential
>         C              4.00    12.00000     C (
> 1.00)
> 
>       cell mass = 109.42688 UMA 
> 
>       2 Sym.Ops. (no inversion)
> 
>                                     s               
>         frac. trans.
> 
>       isym =  1     identity                        
>             
> 
>  cryst.   s( 1) = (     1          0          0     
> )
>                   (     0          1          0     
> )
>                   (     0          0          1     
> )
> 
>  cart.    s( 1) = (  1.0000000  0.0000000  0.0000000
> )
>                   (  0.0000000  1.0000000  0.0000000
> )
>                   (  0.0000000  0.0000000  1.0000000
> )
> 
> 
>       isym =  2     inv. 180 deg rotation - cart.
> axis [0,0,1]   
> 
>  cryst.   s( 2) = (     1          0          0     
> )
>                   (     0          1          0     
> )
>                   (     0          0         -1     
> )
> 
>  cart.    s( 2) = (  1.0000000  0.0000000  0.0000000
> )
>                   (  0.0000000  1.0000000  0.0000000
> )
>                   (  0.0000000  0.0000000 -1.0000000
> )
> 
> 
>    Cartesian axes
> 
>      number of k points=    1
>                        cart. coord. in units 2pi/a_0
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   2.0000000
> 
>                        cryst. coord.
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   2.0000000
> 
>      G cutoff = 1010.8564  (  32411 G-vectors)    
> FFT grid: ( 64, 45, 45)
>      G cutoff =  982.7771  (  31060 G-vectors) 
> smooth grid: ( 64, 45, 45)
> 
>      nbndx  =   960  nbnd   =   240  natomwfc =  
> 480  npwx   =    3874
>      nelec  =  480.00 nkb   =   960  ngl    =  
> 32411
> 
>      Initial potential from superposition of free
> atoms
>      Starting wfc are atomic
>  
>      Dynamical memory: 134.46Mb current, 203.45Mb
> maximum
> 
>      total cpu time spent up to now is     44.10
> secs
> 
>      iteration #  1     ecut=    35.00 ryd    
> beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  7.0
> 
>      total energy              =  1800.56572720 ryd
>      estimated scf accuracy    <   469.23524379 ryd
> 
>      total cpu time spent up to now is    192.67
> secs
> 
>      iteration #  2     ecut=    35.00 ryd    
> beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  9.0
> 
>      total energy              =  4667.84611459 ryd
>      estimated scf accuracy    <  3628.70639335 ryd
> 
>      total cpu time spent up to now is    377.99
> secs
> 
>      iteration #  3     ecut=    35.00 ryd    
> beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  8.0
> 
=== message truncated ===


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From eyvaz_isaev at yahoo.com  Wed Mar 19 11:11:53 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 19 Mar 2003 02:11:53 -0800 (PST)
Subject: [Pw_forum] output error
In-Reply-To: <3E783193.000014.28220@camay.yandex.ru>
Message-ID: <20030319101153.96120.qmail@web80410.mail.yahoo.com>

Dear all,

Sorry, I did not mention errors detected in the input
file. The first is the lack of "occupation" and
"smearing" flags (but "degauss" flag was chosen). The
second is the using of symmetry properties while
nosym=.true. should be mentioned.
Perhaps, the error in diagonalization might be
connected to the first above mentioned errors.

Another warning at the beginning of output file is due
to an extra blank line at the end of the input file.

Regards,
Eyvaz,
 
--- Sergei Lisenkov <proffess at yandex.ru> wrote:
> Dear All,
> 
> I calculated my structure, but I got error:
> 
> 
>      Program PWSCF 1.2.0  starts ...
>      Today is 18Mar2003 at 16:35:52 
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
>      Gamma point only
> 
>      current dimensions of program pwscf are:
>      ntypx=    6 npsx =    6 lmax =    3 npk =40000
>      nbrx =     6 lqmax =     7 nqfm =     8
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from  iosys  : error #        -1
>       fixed occupations, gauss. broadening ignored
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>   
> Warning: card  ignored
>  Reading pseudopotential file in UPF format
> 
>      current restart_mode = from_scratch
>      current disk_io mode = default
> 
>      RECOVER from restart file has been switched off
> on input
> 
>      Writing file C120.save     
>      file written
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from setup : error #        -1
>      Dynamics, you should have no symmetries
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>   
> 
> 
>  --- Executing new GGEN Loop ---
> 
> 
> 
> 
>      bravais-lattice index     =            8
>      lattice parameter (a_0)   =      16.6473  a.u.
>      unit-cell volume          =    2221.5829
> (a.u.)^3
>      number of atoms/cell      =          120
>      number of atomic types    =            1
>      kinetic-energy cutoff     =      35.0000  Ry
>      charge density cutoff     =     144.0000  Ry
>      convergence threshold     =      1.0E-08
>      beta                      =       0.7000
>      number of iterations used =            8  plain
>     mixing
>      Exchange-correlation      =  SLA  PW   PBE  PBE
> (1434)
>      iswitch =  3  nstep  =  100
> 
>      celldm(1)=   16.64728  celldm(2)=    0.68880 
> celldm(3)=    0.69910
>      celldm(4)=    0.00000  celldm(5)=    0.00000 
> celldm(6)=    0.00000
> 
>      crystal axes: (cart. coord. in units of a_0)
>                a(1) = (  1.0000  0.0000  0.0000 )  
>                a(2) = (  0.0000  0.6888  0.0000 )  
>                a(3) = (  0.0000  0.0000  0.6991 )  
> 
>      reciprocal axes: (cart. coord. in units 2
> pi/a_0)
>                b(1) = (  1.0000  0.0000  0.0000 )  
>                b(2) = (  0.0000  1.4518  0.0000 )  
>                b(3) = (  0.0000  0.0000  1.4304 )  
> 
> 
>      PSEUDO 1 is C  (US)    zval =  4.0   lmax= 2  
> lloc= 0
>      Version   0  0  0 of US pseudo code
>      Using log mesh of   627 points
>      The pseudopotential has  4 beta functions with:
> 
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>      Q(r) pseudized with  0 coefficients,  rinner = 
>   0.000   0.000   0.000
>                                                     
>         0.000   0.000
> 
>      atomic species   valence    mass    
> pseudopotential
>         C              4.00    12.00000     C (
> 1.00)
> 
>       cell mass = 109.42688 UMA 
> 
>       2 Sym.Ops. (no inversion)
> 
>                                     s               
>         frac. trans.
> 
>       isym =  1     identity                        
>             
> 
>  cryst.   s( 1) = (     1          0          0     
> )
>                   (     0          1          0     
> )
>                   (     0          0          1     
> )
> 
>  cart.    s( 1) = (  1.0000000  0.0000000  0.0000000
> )
>                   (  0.0000000  1.0000000  0.0000000
> )
>                   (  0.0000000  0.0000000  1.0000000
> )
> 
> 
>       isym =  2     inv. 180 deg rotation - cart.
> axis [0,0,1]   
> 
>  cryst.   s( 2) = (     1          0          0     
> )
>                   (     0          1          0     
> )
>                   (     0          0         -1     
> )
> 
>  cart.    s( 2) = (  1.0000000  0.0000000  0.0000000
> )
>                   (  0.0000000  1.0000000  0.0000000
> )
>                   (  0.0000000  0.0000000 -1.0000000
> )
> 
> 
>    Cartesian axes
> 
>      number of k points=    1
>                        cart. coord. in units 2pi/a_0
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   2.0000000
> 
>                        cryst. coord.
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   2.0000000
> 
>      G cutoff = 1010.8564  (  32411 G-vectors)    
> FFT grid: ( 64, 45, 45)
>      G cutoff =  982.7771  (  31060 G-vectors) 
> smooth grid: ( 64, 45, 45)
> 
>      nbndx  =   960  nbnd   =   240  natomwfc =  
> 480  npwx   =    3874
>      nelec  =  480.00 nkb   =   960  ngl    =  
> 32411
> 
>      Initial potential from superposition of free
> atoms
>      Starting wfc are atomic
>  
>      Dynamical memory: 134.46Mb current, 203.45Mb
> maximum
> 
>      total cpu time spent up to now is     44.10
> secs
> 
>      iteration #  1     ecut=    35.00 ryd    
> beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  7.0
> 
>      total energy              =  1800.56572720 ryd
>      estimated scf accuracy    <   469.23524379 ryd
> 
>      total cpu time spent up to now is    192.67
> secs
> 
>      iteration #  2     ecut=    35.00 ryd    
> beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  9.0
> 
>      total energy              =  4667.84611459 ryd
>      estimated scf accuracy    <  3628.70639335 ryd
> 
>      total cpu time spent up to now is    377.99
> secs
> 
>      iteration #  3     ecut=    35.00 ryd    
> beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  8.0
> 
=== message truncated ===


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From degironc at sissa.it  Wed Mar 19 12:19:42 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 19 Mar 2003 12:19:42 +0100
Subject: [Pw_forum] output error
References: <3E783193.000014.28220@camay.yandex.ru>
Message-ID: <3E78524D.F1073DF8@sissa.it>

the code is not able to approach self-consistency and gets increasingly
crazy in the diagonalization step.
The default value of the mixing parameter mixing_beta=0.7 is probably
too large. reduce it until you see that the estimated scf accuracy decreases
as iterations proceeds.

stefano

Sergei Lisenkov wrote:

> Dear All,
>
> I calculated my structure, but I got error:
>
>      Program PWSCF 1.2.0  starts ...
>      Today is 18Mar2003 at 16:35:52
>
>      Ultrasoft (Vanderbilt) Pseudopotentials
>      Gamma point only
>
>      current dimensions of program pwscf are:
>      ntypx=    6 npsx =    6 lmax =    3 npk =40000
>      nbrx =     6 lqmax =     7 nqfm =     8
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from  iosys  : error #        -1
>       fixed occupations, gauss. broadening ignored
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Warning: card  ignored
>  Reading pseudopotential file in UPF format
>
>      current restart_mode = from_scratch
>      current disk_io mode = default
>
>      RECOVER from restart file has been switched off on input
>
>      Writing file C120.save
>      file written
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from setup : error #        -1
>      Dynamics, you should have no symmetries
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>  --- Executing new GGEN Loop ---
>
>      bravais-lattice index     =            8
>      lattice parameter (a_0)   =      16.6473  a.u.
>      unit-cell volume          =    2221.5829 (a.u.)^3
>      number of atoms/cell      =          120
>      number of atomic types    =            1
>      kinetic-energy cutoff     =      35.0000  Ry
>      charge density cutoff     =     144.0000  Ry
>      convergence threshold     =      1.0E-08
>      beta                      =       0.7000
>      number of iterations used =            8  plain     mixing
>      Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
>      iswitch =  3  nstep  =  100
>
>      celldm(1)=   16.64728  celldm(2)=    0.68880  celldm(3)=    0.69910
>      celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000
>
>      crystal axes: (cart. coord. in units of a_0)
>                a(1) = (  1.0000  0.0000  0.0000 )
>                a(2) = (  0.0000  0.6888  0.0000 )
>                a(3) = (  0.0000  0.0000  0.6991 )
>
>      reciprocal axes: (cart. coord. in units 2 pi/a_0)
>                b(1) = (  1.0000  0.0000  0.0000 )
>                b(2) = (  0.0000  1.4518  0.0000 )
>                b(3) = (  0.0000  0.0000  1.4304 )
>
>      PSEUDO 1 is C  (US)    zval =  4.0   lmax= 2   lloc= 0
>      Version   0  0  0 of US pseudo code
>      Using log mesh of   627 points
>      The pseudopotential has  4 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>      Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000
>                                                              0.000   0.000
>
>      atomic species   valence    mass     pseudopotential
>         C              4.00    12.00000     C ( 1.00)
>
>       cell mass = 109.42688 UMA
>
>       2 Sym.Ops. (no inversion)
>
>                                     s                        frac. trans.
>
>       isym =  1     identity
>
>  cryst.   s( 1) = (     1          0          0      )
>                   (     0          1          0      )
>                   (     0          0          1      )
>
>  cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
>                   (  0.0000000  1.0000000  0.0000000 )
>                   (  0.0000000  0.0000000  1.0000000 )
>
>       isym =  2     inv. 180 deg rotation - cart. axis [0,0,1]
>
>  cryst.   s( 2) = (     1          0          0      )
>                   (     0          1          0      )
>                   (     0          0         -1      )
>
>  cart.    s( 2) = (  1.0000000  0.0000000  0.0000000 )
>                   (  0.0000000  1.0000000  0.0000000 )
>                   (  0.0000000  0.0000000 -1.0000000 )
>
>    Cartesian axes
>
>      number of k points=    1
>                        cart. coord. in units 2pi/a_0
>         k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
>
>                        cryst. coord.
>         k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
>
>      G cutoff = 1010.8564  (  32411 G-vectors)     FFT grid: ( 64, 45, 45)
>      G cutoff =  982.7771  (  31060 G-vectors)  smooth grid: ( 64, 45, 45)
>
>      nbndx  =   960  nbnd   =   240  natomwfc =   480  npwx   =    3874
>      nelec  =  480.00 nkb   =   960  ngl    =   32411
>
>      Initial potential from superposition of free atoms
>      Starting wfc are atomic
>
>      Dynamical memory: 134.46Mb current, 203.45Mb maximum
>
>      total cpu time spent up to now is     44.10 secs
>
>      iteration #  1     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  7.0
>
>      total energy              =  1800.56572720 ryd
>      estimated scf accuracy    <   469.23524379 ryd
>
>      total cpu time spent up to now is    192.67 secs
>
>      iteration #  2     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  9.0
>
>      total energy              =  4667.84611459 ryd
>      estimated scf accuracy    <  3628.70639335 ryd
>
>      total cpu time spent up to now is    377.99 secs
>
>      iteration #  3     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  8.0
>
>      total energy              =  3381.81861388 ryd
>      estimated scf accuracy    <  2007.40834624 ryd
>
>      total cpu time spent up to now is    596.00 secs
>
>      iteration #  4     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  7.0
>
>      total energy              =  2191.21346478 ryd
>      estimated scf accuracy    <   733.09809067 ryd
>
>      total cpu time spent up to now is    763.14 secs
>
>      iteration #  5     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  7.0
>
>      total energy              =  2062.46536299 ryd
>      estimated scf accuracy    <   618.67004598 ryd
>
>      total cpu time spent up to now is    923.56 secs
>
>      iteration #  6     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  6.0
>
>      total energy              =  1904.92876740 ryd
>      estimated scf accuracy    <   387.88497183 ryd
>
>      total cpu time spent up to now is   1065.32 secs
>
>      iteration #  7     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  6.0
>
>      total energy              =  2471.06441650 ryd
>      estimated scf accuracy    <  1009.02560558 ryd
>
>      total cpu time spent up to now is   1219.91 secs
>
>      iteration #  8     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  6.0
>
>      total energy              =  1664.76994329 ryd
>      estimated scf accuracy    <   129.08756166 ryd
>
>      total cpu time spent up to now is   1388.24 secs
>
>      iteration #  9     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations = 11.0
>
>      total energy              = 12533.96254778 ryd
>      estimated scf accuracy    < 12864.77168493 ryd
>
>      total cpu time spent up to now is   1671.29 secs
>
>      iteration # 10     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations = 13.0
>
>      total energy              = 15736.11558127 ryd
>      estimated scf accuracy    < 17723.36598056 ryd
>
>      total cpu time spent up to now is   1986.18 secs
>
>      iteration # 11     ecut=    35.00 ryd     beta=0.70
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations = 21.0
>
>      total energy              = 38301.41287537 ryd
>      estimated scf accuracy    < 51506.98177710 ryd
>
>      total cpu time spent up to now is   2371.85 secs
>
>      itera



From giannozz at nest.sns.it  Wed Mar 19 11:52:16 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 19 Mar 2003 11:52:16 +0100
Subject: [Pw_forum] output error
In-Reply-To: <3E78524D.F1073DF8@sissa.it>
References: <3E783193.000014.28220@camay.yandex.ru> <3E78524D.F1073DF8@sissa.it>
Message-ID: <200303191152.16429.giannozz@nest.sns.it>

Hi Sergei

> the code is not able to approach self-consistency and gets increasingly
> crazy in the diagonalization step.
> The default value of the mixing parameter mixing_beta=0.7 is probably
> too large. reduce it until you see that the estimated scf accuracy
> decreases as iterations proceeds.

this might be the problem, but the reason for self-consistency going
bananas might also be that the atomic positions you give as input 
are not what the code expects. The value of the energy at the first 
step of self-consistency:

>      total energy              =  1800.56572720 ryd

is very suspicious. Verify also the pseudopotential.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From yanming_ma at hotmail.com  Wed Mar 19 16:43:10 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Wed, 19 Mar 2003 23:43:10 +0800
Subject: [Pw_forum] Electron-phonon coupling
Message-ID: <F164jfXX9u9sxbtFaVa0000698f@hotmail.com>

Dear PWSCF Users,

I have been puzzled by the calculation of the electron-phonon (EP) coupling 
coefficient lambda using PWSCF for a long time. I have two questions in 
this issue. 
(1)Usually, using PWSCF to calculate EP coupling lambda, we should choose 
many (say one hundred or more, I am not sure. It may depend on system) q 
vectors in first BZ. After we finish the EP coupling calculation at all q 
vectors, we make an average over these q points. Then we can get the lambda 
value. To choose the desired q vectors in first BZ, as I know the q points 
can not be the zone boundary points, because it shares by other BZ. But I 
am not sure If the q points for high symmetry points or along high symmetry 
lines in the first BZ can be chosen.  
My question is how to choose the q points properly in the first BZ? What is 
the rule for this choice? 

(2)I tried to calculate the lambda of BCC Nb. I got almost perfect 
agreement with experimental data for phonon calcualtion at several high 
symmetry q points (say H, P, N) using 16 16 16 k mesh. Then I use 32 32 32 
kmesh to calculate the EP coulping, the calculated linewidth Gamma is quite 
different with experimental results. I was puzzled, It should not be this 
case. because phonon contribute mainly to the electron phonon coupling. 
So I doubt the convergency of this EP coulping calculation. By default, the 
pwscf uses ten step Gaussian broadening to calculate the lambda and 
linewidth to test the convergency. So I tried to increase the Gaussian 
broadening steps to see if the EP coupling calculation converges.In some 
steps it seems that the calculation converges.But for further steps the 
results go away (say several GHZ changes in Linewidth). It doesn't help 
even I increase the steps to 40. So My question is what is the criterion 
for the EP coulping convergency. Is it correct that "more the Gaussian 
broadening steps there are , more reliable the results are? 

Can someone who has any successful experiences on EP coulping lambda 
calculation help me? I will high appericate your help. Note that to 
calculate the EP coulping is one of the most powerful function in PWSCF. 


Best Wishes!


Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6




_________________________________________________________________
?????????????? MSN Messenger:  http://messenger.msn.com/cn  



From giannozz at nest.sns.it  Thu Mar 20 18:26:43 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 20 Mar 2003 18:26:43 +0100
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <F164jfXX9u9sxbtFaVa0000698f@hotmail.com>
References: <F164jfXX9u9sxbtFaVa0000698f@hotmail.com>
Message-ID: <200303201826.44000.giannozz@nest.sns.it>

On Wednesday 19 March 2003 16:43, ma Yanming wrote:

> I have been puzzled by the calculation of the electron-phonon (EP)
> coupling coefficient lambda using PWSCF 

me too...

The calculation of the electron-phonon coupling coefficients
is presently done using a simple but not-so-smart algorithm:
for each phonon q one calculates \lambda(q), performing a 
(slowly convergent) sum over k of electronic states.

> My question is how to choose the q points properly in the first BZ? 

choose a uniform grid (Monkhorst-Pack, for instance) and pick q-points 
in the irreducible BZ. Unless your \lambda(q) is strongly anisotropic 
(this is the case of MgB_2, for instance: most of the contribution to 
\lambda comes from a specific phonon branch), the convergence wrt
the q-grid shouldn't be a big problem.

> So My question is what is the criterion for the EP coupling convergency. 

it is more or less the same criterion that is used to check for
convergence in metals: you should try increasingly dense k-point 
grids and a range of gaussian broadenings for each grid. You should 
find a range of gaussian broadening and of k-point grids for which 
the value of \lambda(q) is reasonably constant. Unfortunately this 
usually happens with rather large grids.

There is some ongoing work on a better algorithm for calculating 
electron-phonon coupling coefficients using tetrahedra.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From likedew at phys.ksu.edu  Fri Mar 21 00:33:54 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Thu, 20 Mar 2003 17:33:54 -0600
Subject: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
Message-ID: <DB9A941A04F3F4409228C0382CE4BC81E83A80@iris.phys.ksu.edu>

Hello, dear PWSCF users

Recently I calculated the bulk phonons of Pt along Gamma-K direction.
I attached the results in pdf format, where B,C and D are the ones
calculated using PWSCF 1.2.0 version.
The open circles are done by a mixed-basis code. The comparison shows
that the frequencies obtained by
PWSCF are showing some lowering of frequencies but oveall it's failing
to reproduce the experimentally-observed anomaly in bulk Pt dispersion 
along Gamma-K line while a mixed basis program is doing good job.
I used  ecut of 35 ryd for H/Pt US potentials and 72 special k-points. I
increased the ecut to 40 ryd but just very slight changes in frequecies.
I also tried higher cut-off for charge density up to 10 times of ecut
but just very small changes in frequencies.

What else can I try to get better frequencies for bulk Pt? Could any of
you give me some informations ? You will be very appreciated.  

Sampyo

 <<ptbulk2.pdf>> 
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From degironc at sissa.it  Fri Mar 21 09:49:22 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Fri, 21 Mar 2003 09:49:22 +0100
Subject: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
References: <DB9A941A04F3F4409228C0382CE4BC81E83A80@iris.phys.ksu.edu>
Message-ID: <3E7AD212.B8A061AB@sissa.it>

Phonon anomalies in metals are related to Fermi surface nesting.
You therefore need to describe correctly the Fermi surface.
This imply looking for the limit where degauss->0 (mantaining good convergence
with respect BZ sampling)
I suggest you keep a reasonable cutoff (35 or less should be OK for Pt) and  study
instead the phonon dispersion behaviour with respect the degauss value.
Proceed as follow:
For each value of degauss you should increase the k point mesh until frequencies are
stable.
Look for the behavior of the converged frequency as you reduce degauss.

For not anomalous frequencies things should be rather insensitive to these details but
for the anomalous ones you should see the difference.

Have a look to the following two references:

S. de Gironcoli, Lattice Dynamics of Metals from Density-Functional Perturbation Theory,
Phys. Rev. B 51, 6773 (1995).
C. Bungaro, S. de Gironcoli, and S. Baroni, Theory of the anomalous Rayleigh dispersion at
H/W(110) surfaces,   Phys. Rev. Lett. 77, 2491 (1996).

all the best

stefano

"Hong, SamPyo" wrote:

> Hello, dear PWSCF users
>
> Recently I calculated the bulk phonons of Pt along Gamma-K direction.
> I attached the results in pdf format, where B,C and D are the ones calculated using
> PWSCF 1.2.0 version.
> The open circles are done by a mixed-basis code. The comparison shows that the
> frequencies obtained by
> PWSCF are showing some lowering of frequencies but oveall it's failing to reproduce the
> experimentally-observed anomaly in bulk Pt dispersion
>
> along Gamma-K line while a mixed basis program is doing good job.
> I used  ecut of 35 ryd for H/Pt US potentials and 72 special k-points. I increased the
> ecut to 40 ryd but just very slight changes in frequecies.
>
> I also tried higher cut-off for charge density up to 10 times of ecut but just very
> small changes in frequencies.
>
> What else can I try to get better frequencies for bulk Pt? Could any of you give me some
> informations ? You will be very appreciated.
>
> Sampyo
>
> <<ptbulk2.pdf>>
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From yanming_ma at hotmail.com  Fri Mar 21 20:13:50 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Sat, 22 Mar 2003 03:13:50 +0800
Subject: [Pw_forum] Electron-phonon coupling
Message-ID: <F148oFL8UlQEaeis18z0000d9f1@hotmail.com>

Dear Paolo,

Thanks for your reply.I do choose q points using Monkhorst-Pack K mesh. 
But I am still upset. I already increased the K mesh to 48 48 48 when I 
calculated the EP coupling.  To test the performance in several high 
symmetry q points, I still got the results for phonon linewidth far away 
from the experimental data, despite I obtained the good results for phonon. 
:-( 

Any comments?

Best Wishes!

Yanming Ma


> > I have been puzzled by the calculation of the electron-phonon (EP)
> > coupling coefficient lambda using PWSCF
>
>me too...
>
>The calculation of the electron-phonon coupling coefficients
>is presently done using a simple but not-so-smart algorithm:
>for each phonon q one calculates \lambda(q), performing a
>(slowly convergent) sum over k of electronic states.
>
> > My question is how to choose the q points properly in the first BZ?
>
>choose a uniform grid (Monkhorst-Pack, for instance) and pick q-points
>in the irreducible BZ. Unless your \lambda(q) is strongly anisotropic
>(this is the case of MgB_2, for instance: most of the contribution to
>\lambda comes from a specific phonon branch), the convergence wrt
>the q-grid shouldn't be a big problem.
>
> > So My question is what is the criterion for the EP coupling 
convergency.
>
>it is more or less the same criterion that is used to check for
>convergence in metals: you should try increasingly dense k-point
>grids and a range of gaussian broadenings for each grid. You should
>find a range of gaussian broadening and of k-point grids for which
>the value of \lambda(q) is reasonably constant. Unfortunately this
>usually happens with rather large grids.
>
>There is some ongoing work on a better algorithm for calculating
>electron-phonon coupling coefficients using tetrahedra.
>
>Paolo
>--
>Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>Scuola Normale Superiore    Phone:   +39/050509412
>Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513
>I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum


_________________________________________________________________
??????????????? MSN Hotmail?  http://www.hotmail.com  



From patricia at fcq.unc.edu.ar  Fri Mar 21 16:29:58 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Fri, 21 Mar 2003 16:29:58
Subject: [Pw_forum] (no subject)
Message-ID: <3.0.1.32.20030321162958.011d8e08@mail.fcq.unc.edu.ar>

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From eyvaz_isaev at yahoo.com  Fri Mar 21 22:47:24 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 21 Mar 2003 13:47:24 -0800 (PST)
Subject: [Pw_forum] (no subject)
In-Reply-To: <3.0.1.32.20030321162958.011d8e08@mail.fcq.unc.edu.ar>
Message-ID: <20030321214724.72986.qmail@web80409.mail.yahoo.com>

Hi Patricia,

I suppose that your problem is not connected to atoms
number in the unit cell. Otherwise a warning message
should be appeared.

Unfortunately,  your message is not informative to 
say more.

Regards,
Eyvaz Isaev
Theoretical Physics Department
Moscow Steel and Alloys Institute
--- Patricia Paredes <patricia at fcq.unc.edu.ar> wrote:
> Hi, I-m trying to calculate some properties of an
> adsorbate-surface system. I have 72 atoms in the
> 'unit cell' (ibrav=0) and the old version of pwscf
> starts and dies before the first scf iteration
> without any message. Is there any restriction with
> respect to the number of atoms in the unit cell??
> 
> thanks 
> 
> Patricia.
> 
> <bold><underline>Prof. Dr. Patricia Paredes Olivera
> 
> </underline></bold>Facultad de Ciencias Qu?micas
> 
> Universidad Nacional de C?rdoba
> 
> ph/fax: 054-0351-434-4972
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________________________
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Yahoo! Platinum - Watch CBS' NCAA March Madness, live on your desktop!
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From degironc at sissa.it  Fri Mar 21 23:00:13 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Fri, 21 Mar 2003 23:00:13 +0100 (CET)
Subject: [Pw_forum] (no subject)
In-Reply-To: <3.0.1.32.20030321162958.011d8e08@mail.fcq.unc.edu.ar>
Message-ID: <Pine.LNX.4.44.0303212257340.17584-100000@shannon.02>

There is no restriction on the number of atoms but the amount of memory
needed for 72 atoms could be too large for the machine you use.
Try reducing the cutoff and use conjugate-gradient diagonalization
to see if this is the problem
 
stefano

On Fri, 21 Mar 2003, Patricia Paredes wrote:

> Hi, I-m trying to calculate some properties of an adsorbate-surface system. I have 72 atoms in the 'unit cell' (ibrav=0) and the old version of pwscf starts and dies before the first scf iteration without any message. Is there any restriction with respect to the number of atoms in the unit cell??
> 
> thanks 
> 
> Patricia.
> 
> <bold><underline>Prof. Dr. Patricia Paredes Olivera
> 
> </underline></bold>Facultad de Ciencias Qu?micas
> 
> Universidad Nacional de C?rdoba
> 
> ph/fax: 054-0351-434-4972
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



From proffess at yandex.ru  Sat Mar 22 11:52:39 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Sat, 22 Mar 2003 13:52:39 +0300 (MSK)
Subject: [Pw_forum] run error
Message-ID: <3E7C4077.000008.31211@ariel.yandex.ru>

Dear Users of PWSCF,

I compiled new code used only efc (Intel) compiler and MKL library without fftw (I think, fftw include in MKL). My make.sys is:
CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL   \
#           -D"FFTWND_F77_ONE=fftwnd_f77_one" \
#           -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" \
#           -D"FFTW_F77=fftw_f77" \
#           -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan"
#
# Fortran compiler:
#
F90 = /opt/intel/compiler70/ia64/bin/efc
#
# fortran options:
# -Vaxlib         enables the use of portability libraries (getarg
#                 and maybe other library calls)
# -W0             disable warnings
# -O3             more aggressive optimization
# -tpp5           Pentium    optimization
# -tpp6           Pentium Pro, 2, 3  optimization
# -tpp7           Pentium 4  optimization
#
FFLAGS =-Vaxlib -O2 -tpp2

F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)
#
# This is needed to tell the compiler where modules are
# use this for version < 7
# MODULEFLAG= -cl,./intel.pcl
# use this for version = 7
MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
#
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on Pentium-4

I tried to run my example, but I got error:

        22           C   tau( 22) = ( -0.2368864  0.1020556 -0.3899698  )
        23           C   tau( 23) = (  0.1072933 -0.2475205 -0.1099915  )
        24           C   tau( 24) = ( -0.2368864  0.1020556  0.3899698  )
        25           C   tau( 25) = (  0.0612651  0.2356167  0.2169673  )
        26           C   tau( 26) = ( -0.2829146 -0.1139594 -0.2829940  )
        27           C   tau( 27) = (  0.0612651  0.2356167 -0.2169673  )
        28           C   tau( 28) = ( -0.2829146 -0.1139594  0.2829940  )
        29           C   tau( 29) = ( -0.0612651  0.2356167  0.2169673  )
        30           C   tau( 30) = (  0.2829146 -0.1139594 -0.2829940  )
        31           C   tau( 31) = ( -0.0612651  0.2356167 -0.2169673  )
        32           C   tau( 32) = (  0.2829146 -0.1139594  0.2829940  )
        33           C   tau( 33) = ( -0.0612651 -0.2356167  0.2169673  )
        34           C   tau( 34) = (  0.2829146  0.1139594 -0.2829940  )
        35           C   tau( 35) = ( -0.0612651 -0.2356167 -0.2169673  )
        36           C   tau( 36) = (  0.2829146  0.1139594  0.2829940  )
        37           C   tau( 37) = (  0.0612651 -0.2356167  0.2169673  )
        38           C   tau( 38) = ( -0.2829146  0.1139594 -0.2829940  )
        39           C   tau( 39) = (  0.0612651 -0.2356167 -0.2169673  )
        40           C   tau( 40) = ( -0.2829146  0.1139594  0.2829940  )
        41           C   tau( 41) = (  0.0942784  0.1209430  0.2379975  )
        42           C   tau( 42) = ( -0.2499013 -0.2286331 -0.2619639  )
        43           C   tau( 43) = (  0.0942784  0.1209430 -0.2379975  )
        44           C   tau( 44) = ( -0.2499013 -0.2286331  0.2619639  )
        45           C   tau( 45) = ( -0.0942784  0.1209430  0.2379975  )
        46           C   tau( 46) = (  0.2499013 -0.2286331 -0.2619639  )
        47           C   tau( 47) = ( -0.0942784  0.1209430 -0.2379975  )
        48           C   tau( 48) = (  0.2499013 -0.2286331  0.2619639  )
        49           C   tau( 49) = ( -0.0942784 -0.1209430  0.2379975  )
        50           C   tau( 50) = (  0.2499013  0.2286331 -0.2619639  )
        51           C   tau( 51) = ( -0.0942784 -0.1209430 -0.2379975  )
        52           C   tau( 52) = (  0.2499013  0.2286331  0.2619639  )
        53           C   tau( 53) = (  0.0942784 -0.1209430  0.2379975  )
        54           C   tau( 54) = ( -0.2499013  0.2286331 -0.2619639  )
        55           C   tau( 55) = (  0.0942784 -0.1209430 -0.2379975  )
        56           C   tau( 56) = ( -0.2499013  0.2286331  0.2619639  )
        57           C   tau( 57) = (  0.0000000  0.0558687  0.2599799  )
        58           C   tau( 58) = (  0.3441797 -0.2937074 -0.2399814  )
        59           C   tau( 59) = (  0.0000000  0.0558687 -0.2599799  )
        60           C   tau( 60) = (  0.3441797 -0.2937074  0.2399814  )
        61           C   tau( 61) = (  0.0000000 -0.0558687  0.2599799  )
        62           C   tau( 62) = (  0.3441797  0.2937074 -0.2399814  )
        63           C   tau( 63) = (  0.0000000 -0.0558687 -0.2599799  )
        64           C   tau( 64) = (  0.3441797  0.2937074  0.2399814  )
        65           C   tau( 65) = (  0.1927629  0.0629316  0.2179990  )
        66           C   tau( 66) = ( -0.1514169 -0.2866445 -0.2819623  )
        67           C   tau( 67) = (  0.1927629  0.0629316 -0.2179990  )
        68           C   tau( 68) = ( -0.1514169 -0.2866445  0.2819623  )
        69           C   tau( 69) = ( -0.1927629  0.0629316  0.2179990  )
        70           C   tau( 70) = (  0.1514169 -0.2866445 -0.2819623  )
        71           C   tau( 71) = ( -0.1927629  0.0629316 -0.2179990  )
        72           C   tau( 72) = (  0.1514169 -0.2866445  0.2819623  )
        73           C   tau( 73) = ( -0.1927629 -0.0629316  0.2179990  )
        74           C   tau( 74) = (  0.1514169  0.2866445 -0.2819623  )
        75           C   tau( 75) = ( -0.1927629 -0.0629316 -0.2179990  )
        76           C   tau( 76) = (  0.1514169  0.2866445  0.2819623  )
        77           C   tau( 77) = (  0.1927629 -0.0629316  0.2179990  )
        78           C   tau( 78) = ( -0.1514169  0.2866445 -0.2819623  )
        79           C   tau( 79) = (  0.1927629 -0.0629316 -0.2179990  )
        80           C   tau( 80) = ( -0.1514169  0.2866445  0.2819623  )
        81           C   tau( 81) = (  0.2141104  0.0965005  0.0980083  )
        82           C   tau( 82) = ( -0.1300693 -0.2530757 -0.4019530  )
        83           C   tau( 83) = (  0.2141104  0.0965005 -0.0980083  )
        84           C   tau( 84) = ( -0.1300693 -0.2530757  0.4019530  )
        85           C   tau( 85) = ( -0.2141104  0.0965005  0.0980083  )
        86           C   tau( 86) = (  0.1300693 -0.2530757 -0.4019530  )
        87           C   tau( 87) = ( -0.2141104  0.0965005 -0.0980083  )
        88           C   tau( 88) = (  0.1300693 -0.2530757  0.4019530  )
        89           C   tau( 89) = ( -0.2141104 -0.0965005  0.0980083  )
        90           C   tau( 90) = (  0.1300693  0.2530757 -0.4019530  )
        91           C   tau( 91) = ( -0.2141104 -0.0965005 -0.0980083  )
        92           C   tau( 92) = (  0.1300693  0.2530757  0.4019530  )
        93           C   tau( 93) = (  0.2141104 -0.0965005  0.0980083  )
        94           C   tau( 94) = ( -0.1300693  0.2530757 -0.4019530  )
        95           C   tau( 95) = (  0.2141104 -0.0965005 -0.0980083  )
        96           C   tau( 96) = ( -0.1300693  0.2530757  0.4019530  )
        97           C   tau( 97) = (  0.2801371  0.0000000  0.0610270  )
        98           C   tau( 98) = ( -0.0640427  0.3495761 -0.4389343  )
        99           C   tau( 99) = (  0.2801371  0.0000000 -0.0610270  )
       100           C   tau(100) = ( -0.0640427  0.3495761  0.4389343  )
       101           C   tau(101) = ( -0.2801371  0.0000000  0.0610270  )
       102           C   tau(102) = (  0.0640427  0.3495761 -0.4389343  )
       103           C   tau(103) = ( -0.2801371  0.0000000 -0.0610270  )
       104           C   tau(104) = (  0.0640427  0.3495761  0.4389343  )
       105           C   tau(105) = (  0.1176893  0.1391162  0.0580114  )
       106           C   tau(106) = ( -0.2264904 -0.2104599 -0.4419499  )
       107           C   tau(107) = (  0.1176893  0.1391162 -0.0580114  )
       108           C   tau(108) = ( -0.2264904 -0.2104599  0.4419499  )
       109           C   tau(109) = ( -0.1176893  0.1391162  0.0580114  )
       110           C   tau(110) = (  0.2264904 -0.2104599 -0.4419499  )
       111           C   tau(111) = ( -0.1176893  0.1391162 -0.0580114  )
       112           C   tau(112) = (  0.2264904 -0.2104599  0.4419499  )
       113           C   tau(113) = ( -0.1176893 -0.1391162  0.0580114  )
       114           C   tau(114) = (  0.2264904  0.2104599 -0.4419499  )
       115           C   tau(115) = ( -0.1176893 -0.1391162 -0.0580114  )
       116           C   tau(116) = (  0.2264904  0.2104599  0.4419499  )
       117           C   tau(117) = (  0.1176893 -0.1391162  0.0580114  )
       118           C   tau(118) = ( -0.2264904  0.2104599 -0.4419499  )
       119           C   tau(119) = (  0.1176893 -0.1391162 -0.0580114  )
       120           C   tau(120) = ( -0.2264904  0.2104599  0.4419499  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
        1           C   tau(  1) = (  0.0626142  0.5075147  0.0879748  )
        2           C   tau(  2) = ( -0.2815655  0.0000000 -0.6271752  )
        3           C   tau(  3) = (  0.0626142  0.5075147 -0.0879748  )
        4           C   tau(  4) = ( -0.2815655  0.0000000  0.6271752  )
        5           C   tau(  5) = ( -0.0626142  0.5075147  0.0879748  )
        6           C   tau(  6) = (  0.2815655  0.0000000 -0.6271752  )
        7           C   tau(  7) = ( -0.0626142  0.5075147 -0.0879748  )
        8           C   tau(  8) = (  0.2815655  0.0000000  0.6271752  )
        9           C   tau(  9) = (  0.1072933  0.3593504  0.1573330  )
       10           C   tau( 10) = ( -0.2368864 -0.1481643 -0.5578170  )
       11           C   tau( 11) = (  0.1072933  0.3593504 -0.1573330  )
       12           C   tau( 12) = ( -0.2368864 -0.1481643  0.5578170  )
       13           C   tau( 13) = ( -0.1072933  0.3593504  0.1573330  )
       14           C   tau( 14) = (  0.2368864 -0.1481643 -0.5578170  )
       15           C   tau( 15) = ( -0.1072933  0.3593504 -0.1573330  )
       16           C   tau( 16) = (  0.2368864 -0.1481643  0.5578170  )
       17           C   tau( 17) = ( -0.1072933 -0.3593504  0.1573330  )
       18           C   tau( 18) = (  0.2368864  0.1481643 -0.5578170  )
       19           C   tau( 19) = ( -0.1072933 -0.3593504 -0.1573330  )
       20           C   tau( 20) = (  0.2368864  0.1481643  0.5578170  )
       21           C   tau( 21) = (  0.1072933 -0.3593504  0.1573330  )
       22           C   tau( 22) = ( -0.2368864  0.1481643 -0.5578170  )
       23           C   tau( 23) = (  0.1072933 -0.3593504 -0.1573330  )
       24           C   tau( 24) = ( -0.2368864  0.1481643  0.5578170  )
       25           C   tau( 25) = (  0.0612651  0.3420684  0.3103524  )
       26           C   tau( 26) = ( -0.2829146 -0.1654463 -0.4047976  )
       27           C   tau( 27) = (  0.0612651  0.3420684 -0.3103524  )
       28           C   tau( 28) = ( -0.2829146 -0.1654463  0.4047976  )
       29           C   tau( 29) = ( -0.0612651  0.3420684  0.3103524  )
       30           C   tau( 30) = (  0.2829146 -0.1654463 -0.4047976  )
       31           C   tau( 31) = ( -0.0612651  0.3420684 -0.3103524  )
       32           C   tau( 32) = (  0.2829146 -0.1654463  0.4047976  )
       33           C   tau( 33) = ( -0.0612651 -0.3420684  0.3103524  )
       34           C   tau( 34) = (  0.2829146  0.1654463 -0.4047976  )
       35           C   tau( 35) = ( -0.0612651 -0.3420684 -0.3103524  )
       36           C   tau( 36) = (  0.2829146  0.1654463  0.4047976  )
       37           C   tau( 37) = (  0.0612651 -0.3420684  0.3103524  )
       38           C   tau( 38) = ( -0.2829146  0.1654463 -0.4047976  )
       39           C   tau( 39) = (  0.0612651 -0.3420684 -0.3103524  )
       40           C   tau( 40) = ( -0.2829146  0.1654463  0.4047976  )
       41           C   tau( 41) = (  0.0942784  0.1755851  0.3404341  )
       42           C   tau( 42) = ( -0.2499013 -0.3319296 -0.3747159  )
       43           C   tau( 43) = (  0.0942784  0.1755851 -0.3404341  )
       44           C   tau( 44) = ( -0.2499013 -0.3319296  0.3747159  )
       45           C   tau( 45) = ( -0.0942784  0.1755851  0.3404341  )
       46           C   tau( 46) = (  0.2499013 -0.3319296 -0.3747159  )
       47           C   tau( 47) = ( -0.0942784  0.1755851 -0.3404341  )
       48           C   tau( 48) = (  0.2499013 -0.3319296  0.3747159  )
       49           C   tau( 49) = ( -0.0942784 -0.1755851  0.3404341  )
       50           C   tau( 50) = (  0.2499013  0.3319296 -0.3747159  )
       51           C   tau( 51) = ( -0.0942784 -0.1755851 -0.3404341  )
       52           C   tau( 52) = (  0.2499013  0.3319296  0.3747159  )
       53           C   tau( 53) = (  0.0942784 -0.1755851  0.3404341  )
       54           C   tau( 54) = ( -0.2499013  0.3319296 -0.3747159  )
       55           C   tau( 55) = (  0.0942784 -0.1755851 -0.3404341  )
       56           C   tau( 56) = ( -0.2499013  0.3319296  0.3747159  )
       57           C   tau( 57) = (  0.0000000  0.0811102  0.3718780  )
       58           C   tau( 58) = (  0.3441797 -0.4264045 -0.3432720  )
       59           C   tau( 59) = (  0.0000000  0.0811102 -0.3718780  )
       60           C   tau( 60) = (  0.3441797 -0.4264045  0.3432720  )
       61           C   tau( 61) = (  0.0000000 -0.0811102  0.3718780  )
       62           C   tau( 62) = (  0.3441797  0.4264045 -0.3432720  )
       63           C   tau( 63) = (  0.0000000 -0.0811102 -0.3718780  )
       64           C   tau( 64) = (  0.3441797  0.4264045  0.3432720  )
       65           C   tau( 65) = (  0.1927629  0.0913642  0.3118281  )
       66           C   tau( 66) = ( -0.1514169 -0.4161505 -0.4033219  )
       67           C   tau( 67) = (  0.1927629  0.0913642 -0.3118281  )
       68           C   tau( 68) = ( -0.1514169 -0.4161505  0.4033219  )
       69           C   tau( 69) = ( -0.1927629  0.0913642  0.3118281  )
       70           C   tau( 70) = (  0.1514169 -0.4161505 -0.4033219  )
       71           C   tau( 71) = ( -0.1927629  0.0913642 -0.3118281  )
       72           C   tau( 72) = (  0.1514169 -0.4161505  0.4033219  )
       73           C   tau( 73) = ( -0.1927629 -0.0913642  0.3118281  )
       74           C   tau( 74) = (  0.1514169  0.4161505 -0.4033219  )
       75           C   tau( 75) = ( -0.1927629 -0.0913642 -0.3118281  )
       76           C   tau( 76) = (  0.1514169  0.4161505  0.4033219  )
       77           C   tau( 77) = (  0.1927629 -0.0913642  0.3118281  )
       78           C   tau( 78) = ( -0.1514169  0.4161505 -0.4033219  )
       79           C   tau( 79) = (  0.1927629 -0.0913642 -0.3118281  )
       80           C   tau( 80) = ( -0.1514169  0.4161505  0.4033219  )
       81           C   tau( 81) = (  0.2141104  0.1400994  0.1401921  )
       82           C   tau( 82) = ( -0.1300693 -0.3674153 -0.5749579  )
       83           C   tau( 83) = (  0.2141104  0.1400994 -0.1401921  )
       84           C   tau( 84) = ( -0.1300693 -0.3674153  0.5749579  )
       85           C   tau( 85) = ( -0.2141104  0.1400994  0.1401921  )
       86           C   tau( 86) = (  0.1300693 -0.3674153 -0.5749579  )
       87           C   tau( 87) = ( -0.2141104  0.1400994 -0.1401921  )
       88           C   tau( 88) = (  0.1300693 -0.3674153  0.5749579  )
       89           C   tau( 89) = ( -0.2141104 -0.1400994  0.1401921  )
       90           C   tau( 90) = (  0.1300693  0.3674153 -0.5749579  )
       91           C   tau( 91) = ( -0.2141104 -0.1400994 -0.1401921  )
       92           C   tau( 92) = (  0.1300693  0.3674153  0.5749579  )
       93           C   tau( 93) = (  0.2141104 -0.1400994  0.1401921  )
       94           C   tau( 94) = ( -0.1300693  0.3674153 -0.5749579  )
       95           C   tau( 95) = (  0.2141104 -0.1400994 -0.1401921  )
       96           C   tau( 96) = ( -0.1300693  0.3674153  0.5749579  )
       97           C   tau( 97) = (  0.2801371  0.0000000  0.0872937  )
       98           C   tau( 98) = ( -0.0640427  0.5075147 -0.6278562  )
       99           C   tau( 99) = (  0.2801371  0.0000000 -0.0872937  )
       **           C   tau(100) = ( -0.0640427  0.5075147  0.6278562  )
       **           C   tau(101) = ( -0.2801371  0.0000000  0.0872937  )
       **           C   tau(102) = (  0.0640427  0.5075147 -0.6278562  )
       **           C   tau(103) = ( -0.2801371  0.0000000 -0.0872937  )
       **           C   tau(104) = (  0.0640427  0.5075147  0.6278562  )
       **           C   tau(105) = (  0.1176893  0.2019690  0.0829801  )
       **           C   tau(106) = ( -0.2264904 -0.3055457 -0.6321698  )
       **           C   tau(107) = (  0.1176893  0.2019690 -0.0829801  )
       **           C   tau(108) = ( -0.2264904 -0.3055457  0.6321698  )
       **           C   tau(109) = ( -0.1176893  0.2019690  0.0829801  )
       **           C   tau(110) = (  0.2264904 -0.3055457 -0.6321698  )
       **           C   tau(111) = ( -0.1176893  0.2019690 -0.0829801  )
       **           C   tau(112) = (  0.2264904 -0.3055457  0.6321698  )
       **           C   tau(113) = ( -0.1176893 -0.2019690  0.0829801  )
       **           C   tau(114) = (  0.2264904  0.3055457 -0.6321698  )
       **           C   tau(115) = ( -0.1176893 -0.2019690 -0.0829801  )
       **           C   tau(116) = (  0.2264904  0.3055457  0.6321698  )
       **           C   tau(117) = (  0.1176893 -0.2019690  0.0829801  )
       **           C   tau(118) = ( -0.2264904  0.3055457 -0.6321698  )
       **           C   tau(119) = (  0.1176893 -0.2019690 -0.0829801  )
       **           C   tau(120) = ( -0.2264904  0.3055457  0.6321698  )

     number of k points=    1  gaussian broad. (ryd)=  0.0200     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

                       cryst. coord.
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff = 2068.2789  ( 189851 G-vectors)     FFT grid: ( 96, 64, 64)
     G cutoff = 2010.8267  ( 181839 G-vectors)  smooth grid: ( 90, 64, 64)

     nbndx  =  1152  nbnd   =   288  natomwfc =   480  npwx   =   22777
     nelec  =  480.00 nkb   =   120  ngl    =  189851

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cft_3 : error #         1
     machine-specific routine not available
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
FORTRAN STOP  2

What does it mean? Is I need in fftw library from www.fftw.org?

Thank you,
Best wishes,
Sergey


From giannozz at nest.sns.it  Sat Mar 22 12:20:40 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 22 Mar 2003 12:20:40 +0100
Subject: [Pw_forum] run error
In-Reply-To: <3E7C4077.000008.31211@ariel.yandex.ru>
References: <3E7C4077.000008.31211@ariel.yandex.ru>
Message-ID: <200303221220.40745.giannozz@nest.sns.it>

HI

> I compiled new code used only efc (Intel) compiler and MKL library
> without fftw (I think, fftw include in MKL).

wrong: MKL has its own set of ftt routines, but they are not presently
used in PWscf. You need MKL _and_ FFTW, unless you write the 
drivers for MKL fft. You may also use the fortran routines that are
supplied with PWscf (define -DCERNFFT) but they are _very_ 
slow

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From wierzbom at tcd.ie  Sat Mar 22 14:03:41 2003
From: wierzbom at tcd.ie (Malgorzata Wierzbowska)
Date: Sat, 22 Mar 2003 13:03:41 +0000
Subject: [Pw_forum] Electron-phonon coupling
References: <F148oFL8UlQEaeis18z0000d9f1@hotmail.com>
Message-ID: <3E7C5F2D.4090203@tcd.ie>

Which version of the program and what pseudopotentials do you use?
If this is ultrasoft pseudopotetial then do as follows:
Edit the file phonon.F (or phonon.f90) in phlib (or PH).
Go to the end and you see the place when elph=.true..
Write "call dvanqq" as it is below and recompile the program.

if (elph) then
call dvanqq
if (.not.trans) call elphon
call elphsum
endif

If pseudo is normconserving and you have too big el-ph couplings
(with good phonon spectra) probably it happens at phonon vectors
which have small frequencies.
What exactly are the numbers? It would help to check from which
region at frequency axis it comes.
Which q-points are particularly bad?

Gosia



ma Yanming wrote:

> Dear Paolo,
>
> Thanks for your reply.I do choose q points using Monkhorst-Pack K
> mesh. But I am still upset. I already increased the K mesh to 48 48 48
> when I calculated the EP coupling. To test the performance in several
> high symmetry q if (elph) then points, I still got the results for
> phonon linewidth far away from the experimental data, despite I
> obtained the good results for phonon. :-(
> Any comments?
>
> Best Wishes!
>
> Yanming Ma
>
>
>> > I have been puzzled by the calculation of the electron-phonon (EP)
>> > coupling coefficient lambda using PWSCF
>>
>> me too...
>>
>> The calculation of the electron-phonon coupling coefficients
>> is presently done using a simple but not-so-smart algorithm:
>> for each phonon q one calculates \lambda(q), performing a
>> (slowly convergent) sum over k of electronic states.
>>
>> > My question is how to choose the q points properly in the first BZ?
>>
>> choose a uniform grid (Monkhorst-Pack, for instance) and pick q-points
>> in the irreducible BZ. Unless your \lambda(q) is strongly anisotropic
>> (this is the case of MgB_2, for instance: most of the contribution to
>> \lambda comes from a specific phonon branch), the convergence wrt
>> the q-grid shouldn't be a big problem.
>>
>> > So My question is what is the criterion for the EP coupling 
>
> convergency.
>
>>
>> it is more or less the same criterion that is used to check for
>> convergence in metals: you should try increasingly dense k-point
>> grids and a range of gaussian broadenings for each grid. You should
>> find a range of gaussian broadening and of k-point grids for which
>> the value of \lambda(q) is reasonably constant. Unfortunately this
>> usually happens with rather large grids.
>>
>> There is some ongoing work on a better algorithm for calculating
>> electron-phonon coupling coefficients using tetrahedra.
>>
>> Paolo
>> -- 
>> Paolo Giannozzi e-mail: giannozz at nest.sns.it
>> Scuola Normale Superiore Phone: +39/050509412
>> Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
>> I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> _________________________________________________________________
> ??????????????? MSN Hotmail? http://www.hotmail.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum






From eyvaz_isaev at yahoo.com  Sat Mar 22 17:18:56 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 22 Mar 2003 08:18:56 -0800 (PST)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <3E7C5F2D.4090203@tcd.ie>
Message-ID: <20030322161856.73898.qmail@web80408.mail.yahoo.com>

Dear Malgorzata,

Does it mean that adding these lines makes possible
calculation of electron-phonon coupling using
ultrasoft pseudopotentials? If yes, it is exciting!!!
Currently I am using norm-conserving PsP for this kind
of calculations. 

Regards,
Eyvaz.

--- Malgorzata Wierzbowska <wierzbom at tcd.ie> wrote:
> 
> Which version of the program and what
> pseudopotentials do you use?
> If this is ultrasoft pseudopotetial then do as
> follows:
> Edit the file phonon.F (or phonon.f90) in phlib (or
> PH).
> Go to the end and you see the place when
> elph=.true..
> Write "call dvanqq" as it is below and recompile the
> program.
> 
> if (elph) then
> call dvanqq
> if (.not.trans) call elphon
> call elphsum
> endif
> 
> If pseudo is normconserving and you have too big
> el-ph couplings
> (with good phonon spectra) probably it happens at
> phonon vectors
> which have small frequencies.
> What exactly are the numbers? It would help to check
> from which
> region at frequency axis it comes.
> Which q-points are particularly bad?
> 
> Gosia
> 
> 
> 
> ma Yanming wrote:
> 
> > Dear Paolo,
> >
> > Thanks for your reply.I do choose q points using
> Monkhorst-Pack K
> > mesh. But I am still upset. I already increased
> the K mesh to 48 48 48
> > when I calculated the EP coupling. To test the
> performance in several
> > high symmetry q if (elph) then points, I still got
> the results for
> > phonon linewidth far away from the experimental
> data, despite I
> > obtained the good results for phonon. :-(
> > Any comments?
> >
> > Best Wishes!
> >
> > Yanming Ma
> >
> >
> >> > I have been puzzled by the calculation of the
> electron-phonon (EP)
> >> > coupling coefficient lambda using PWSCF
> >>
> >> me too...
> >>
> >> The calculation of the electron-phonon coupling
> coefficients
> >> is presently done using a simple but not-so-smart
> algorithm:
> >> for each phonon q one calculates \lambda(q),
> performing a
> >> (slowly convergent) sum over k of electronic
> states.
> >>
> >> > My question is how to choose the q points
> properly in the first BZ?
> >>
> >> choose a uniform grid (Monkhorst-Pack, for
> instance) and pick q-points
> >> in the irreducible BZ. Unless your \lambda(q) is
> strongly anisotropic
> >> (this is the case of MgB_2, for instance: most of
> the contribution to
> >> \lambda comes from a specific phonon branch), the
> convergence wrt
> >> the q-grid shouldn't be a big problem.
> >>
> >> > So My question is what is the criterion for the
> EP coupling 
> >
> > convergency.
> >
> >>
> >> it is more or less the same criterion that is
> used to check for
> >> convergence in metals: you should try
> increasingly dense k-point
> >> grids and a range of gaussian broadenings for
> each grid. You should
> >> find a range of gaussian broadening and of
> k-point grids for which
> >> the value of \lambda(q) is reasonably constant.
> Unfortunately this
> >> usually happens with rather large grids.
> >>
> >> There is some ongoing work on a better algorithm
> for calculating
> >> electron-phonon coupling coefficients using
> tetrahedra.
> >>
> >> Paolo
> >> -- 
> >> Paolo Giannozzi e-mail: giannozz at nest.sns.it
> >> Scuola Normale Superiore Phone: +39/050509412
> >> Piazza dei Cavalieri 7 Fax: +39/050509417,
> 050563513
> >> I-56126 Pisa, Italy Office: Lab. NEST, Via della
> Faggiola 19
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >>
> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
>
_________________________________________________________________
> > ?????????????????????????????? MSN Hotmail??
> http://www.hotmail.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From giannozz at nest.sns.it  Sat Mar 22 22:25:18 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 22 Mar 2003 22:25:18 +0100
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <F148oFL8UlQEaeis18z0000d9f1@hotmail.com>
References: <F148oFL8UlQEaeis18z0000d9f1@hotmail.com>
Message-ID: <200303222225.18626.giannozz@nest.sns.it>

Hi Yanming

> To test the performance in several high symmetry q points, I still got
> the results for phonon linewidth far away  from the experimental data,
> despite I obtained the good results for phonon.

there can be 1001 reasons why your calculation does not reproduce
experimental results. First of all: don't assume that DFT calculations 
always reproduce experimental results! Are your results converged 
wrt k-points, broadening, etc., or not? Can you reproduce other 
theoretical results for the same systems, if available, for other or 
simpler systems, if not ? There are a few calculations of e-ph 
coefficients in the literature for simple metals. Have your PP's 
anything special? If they are ultrasoft, see the message from 
Malgorzata.

All I can guarantee about electron-phonon interaction coefficients 
in PWscf is that they give good-looking results in Al under pressure
and in MgB2. It is not (yet) a heavily tested part of the code. 

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From eyvaz_isaev at yahoo.com  Sun Mar 23 11:58:35 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 23 Mar 2003 02:58:35 -0800 (PST)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <3E7C5F2D.4090203@tcd.ie>
Message-ID: <20030323105835.36069.qmail@web80408.mail.yahoo.com>

Dear Malgorzata,

Thanks a lot for your comment. It works!!!

Right after editing phonon.f90 one has also to comment
173-174 lines in phq_readin.F90 before recompiling
phonon.

Regards 
Eyvaz.
--- Malgorzata Wierzbowska <wierzbom at tcd.ie> wrote:
> 
> Which version of the program and what
> pseudopotentials do you use?
> If this is ultrasoft pseudopotetial then do as
> follows:
> Edit the file phonon.F (or phonon.f90) in phlib (or
> PH).
> Go to the end and you see the place when
> elph=.true..
> Write "call dvanqq" as it is below and recompile the
> program.
> 
> if (elph) then
> call dvanqq
> if (.not.trans) call elphon
> call elphsum
> endif
> 
> If pseudo is normconserving and you have too big
> el-ph couplings
> (with good phonon spectra) probably it happens at
> phonon vectors
> which have small frequencies.
> What exactly are the numbers? It would help to check
> from which
> region at frequency axis it comes.
> Which q-points are particularly bad?
> 
> Gosia
> 
> 
> 
> ma Yanming wrote:
> 
> > Dear Paolo,
> >
> > Thanks for your reply.I do choose q points using
> Monkhorst-Pack K
> > mesh. But I am still upset. I already increased
> the K mesh to 48 48 48
> > when I calculated the EP coupling. To test the
> performance in several
> > high symmetry q if (elph) then points, I still got
> the results for
> > phonon linewidth far away from the experimental
> data, despite I
> > obtained the good results for phonon. :-(
> > Any comments?
> >
> > Best Wishes!
> >
> > Yanming Ma
> >
> >
> >> > I have been puzzled by the calculation of the
> electron-phonon (EP)
> >> > coupling coefficient lambda using PWSCF
> >>
> >> me too...
> >>
> >> The calculation of the electron-phonon coupling
> coefficients
> >> is presently done using a simple but not-so-smart
> algorithm:
> >> for each phonon q one calculates \lambda(q),
> performing a
> >> (slowly convergent) sum over k of electronic
> states.
> >>
> >> > My question is how to choose the q points
> properly in the first BZ?
> >>
> >> choose a uniform grid (Monkhorst-Pack, for
> instance) and pick q-points
> >> in the irreducible BZ. Unless your \lambda(q) is
> strongly anisotropic
> >> (this is the case of MgB_2, for instance: most of
> the contribution to
> >> \lambda comes from a specific phonon branch), the
> convergence wrt
> >> the q-grid shouldn't be a big problem.
> >>
> >> > So My question is what is the criterion for the
> EP coupling 
> >
> > convergency.
> >
> >>
> >> it is more or less the same criterion that is
> used to check for
> >> convergence in metals: you should try
> increasingly dense k-point
> >> grids and a range of gaussian broadenings for
> each grid. You should
> >> find a range of gaussian broadening and of
> k-point grids for which
> >> the value of \lambda(q) is reasonably constant.
> Unfortunately this
> >> usually happens with rather large grids.
> >>
> >> There is some ongoing work on a better algorithm
> for calculating
> >> electron-phonon coupling coefficients using
> tetrahedra.
> >>
> >> Paolo
> >> -- 
> >> Paolo Giannozzi e-mail: giannozz at nest.sns.it
> >> Scuola Normale Superiore Phone: +39/050509412
> >> Piazza dei Cavalieri 7 Fax: +39/050509417,
> 050563513
> >> I-56126 Pisa, Italy Office: Lab. NEST, Via della
> Faggiola 19
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >>
> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
>
_________________________________________________________________
> > ?????????????????????????????? MSN Hotmail??
> http://www.hotmail.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________________________
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Yahoo! Platinum - Watch CBS' NCAA March Madness, live on your desktop!
http://platinum.yahoo.com


From pushpa at jncasr.ac.in  Mon Mar 24 05:23:01 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Mon, 24 Mar 2003 09:53:01 +0530 (IST)
Subject: [Pw_forum] (no subject)
Message-ID: <Pine.LNX.4.44.0303240951470.19441-100000@jncasr.ac.in>

Dear users,

Could you please tell me, where can I get the pseudopotential for Ru atom 
from?

Thanks,
Pushpa


-- 



From degironc at sissa.it  Mon Mar 24 06:06:59 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 24 Mar 2003 06:06:59 +0100
Subject: [Pw_forum] (no subject)
References: <Pine.LNX.4.44.0303240951470.19441-100000@jncasr.ac.in>
Message-ID: <3E7E9273.305@sissa.it>

On the vanderbilt's US pseudopotential page (linked to from the PWSCF 
pseudopotential page) there is the input file to generate a 
pseudopotential for Ru (perdew-wang 91).
If you need another XC it should be rather straightforward to modify the 
input accordingly.
Don't forget to have a look to the provided tranferibility tests.

stefano

Raghani Pushpa wrote:

>Dear users,
>
>Could you please tell me, where can I get the pseudopotential for Ru atom 
>from?
>
>Thanks,
>Pushpa
>
>
>  
>





From patricia at fcq.unc.edu.ar  Mon Mar 24 17:51:32 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Mon, 24 Mar 2003 17:51:32
Subject: [Pw_forum] Re: [Pw_forum]
In-Reply-To: <Pine.LNX.4.44.0303212257340.17584-100000@shannon.02>
References: <3.0.1.32.20030321162958.011d8e08@mail.fcq.unc.edu.ar>
Message-ID: <3.0.1.32.20030324175132.011ed900@mail.fcq.unc.edu.ar>

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From giannozz at nest.sns.it  Mon Mar 24 22:31:37 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Mar 2003 22:31:37 +0100
Subject: [Pw_forum] segmentation fault
In-Reply-To: <3.0.1.32.20030324175132.011ed900@mail.fcq.unc.edu.ar>
References: <3.0.1.32.20030321162958.011d8e08@mail.fcq.unc.edu.ar> <3.0.1.32.20030324175132.011ed900@mail.fcq.unc.edu.ar>
Message-ID: <200303242231.37669.giannozz@nest.sns.it>

Hi

> How can I estimate the actual requirements of memory?? 

the code prints out a very rough estimate of the dinamical memory used
(if it manages to finish a calculation, of course)

> which one is the variable or the dimension associated with the size of the
> system??

one ? many of them ! look at the number of plane waves (npwx), the maximum
number of states (nbndx), the dimensions of the FFT grid (nr1, nr2, nr3, and
nr1s, nr2s, nr3s), the number of G-vectors (ngm). In the manual there is a
section with some information on memory requirements. 

> I'd dowloaded the new version, but when I run the ./configure I
> get the following message: [...]

it's harmless. If you are annoyed by the messages, just create empty
directories CPV/ FPMD/ flib/

> I guessed this message was related to the molecular dynamic codes

you guessed right

> But when I try to run an example file, I get a segmentation fault error....

always ?

if you are using the Portland Group compiler (pgf90) verify that you
have the latest compiler patches installed (available on their site).

Also: try to remove the limits on the stack (with commands
"limits stacksize unlimited", or "ulimit -s unlimited", or something
like this). 

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From patricia at fcq.unc.edu.ar  Mon Mar 24 18:39:25 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Mon, 24 Mar 2003 18:39:25
Subject: [Pw_forum] segmentation fault
In-Reply-To: <200303242231.37669.giannozz@nest.sns.it>
References: <3.0.1.32.20030324175132.011ed900@mail.fcq.unc.edu.ar>
 <3.0.1.32.20030321162958.011d8e08@mail.fcq.unc.edu.ar>
 <3.0.1.32.20030324175132.011ed900@mail.fcq.unc.edu.ar>
Message-ID: <3.0.1.32.20030324183925.011d8e08@mail.fcq.unc.edu.ar>

ejem... i was trying to ask if is anyway to estimate the requierements of
memory *before* the calculation gets stuck...
The new version always give the segmentation fault error, I'll check if
it's a new patch for pgi. Thanks!
Patricia.


A 10:31 PM 3/24/2003 +0100, ha escrito:
>Hi
>
>> How can I estimate the actual requirements of memory?? 
>
>the code prints out a very rough estimate of the dinamical memory used
>(if it manages to finish a calculation, of course)
>
>> which one is the variable or the dimension associated with the size of the
>> system??
>
>one ? many of them ! look at the number of plane waves (npwx), the maximum
>number of states (nbndx), the dimensions of the FFT grid (nr1, nr2, nr3, and
>nr1s, nr2s, nr3s), the number of G-vectors (ngm). In the manual there is a
>section with some information on memory requirements. 
>
>> I'd dowloaded the new version, but when I run the ./configure I
>> get the following message: [...]
>
>it's harmless. If you are annoyed by the messages, just create empty
>directories CPV/ FPMD/ flib/
>
>> I guessed this message was related to the molecular dynamic codes
>
>you guessed right
>
>> But when I try to run an example file, I get a segmentation fault error....
>
>always ?
>
>if you are using the Portland Group compiler (pgf90) verify that you
>have the latest compiler patches installed (available on their site).
>
>Also: try to remove the limits on the stack (with commands
>"limits stacksize unlimited", or "ulimit -s unlimited", or something
>like this). 
>
>Paolo
>
>-- 
>Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>Scuola Normale Superiore    Phone:   +39/050509412
>Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
>I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>


From zyli at 263.sina.com  Tue Mar 25 03:50:55 2003
From: zyli at 263.sina.com (zyli)
Date: Tue, 25 Mar 2003 10:50:55 +0800
Subject: [Pw_forum] a question about fortran
Message-ID: <20030325025055.18833.qmail@sina.com>

Dear PWSCF users:

   One of my program compiled by ifc output many question
marks '?' for me. I think that it should output star marks
'*' for format problem and nan 'not a number' for mathematic
problem. So what's the meaning of '?'

   I am sorry this question is not really about PWSCF, but I
think somebody in this group may be able to give me an answer 
or some references.

   Thanks.

Sincerely
zyli

===================================================================


From degironc at sissa.it  Tue Mar 25 11:43:52 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Tue, 25 Mar 2003 11:43:52 +0100
Subject: [Pw_forum] Re: [Pw_forum]
References: <3.0.1.32.20030321162958.011d8e08@mail.fcq.unc.edu.ar> <3.0.1.32.20030324175132.011ed900@mail.fcq.unc.edu.ar>
Message-ID: <3E8032E8.70909@sissa.it>

Patricia Paredes wrote:

> I guessed this message was related to the molecular dynamic codes, so 
> I compile pw code, without errors. But when I try to run an example 
> file, I get an segmentation fault error....
> what do I have to do??? 

There must be some problem with the library you are using.
check that the path for lapack and FFTW given in make.sys is correct
have you created a completely new directory for the pw120 version or
tried to upgrade the previous ? try starting from scratch.

stefano



From likedew at phys.ksu.edu  Wed Mar 26 00:13:05 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Tue, 25 Mar 2003 17:13:05 -0600
Subject: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
Message-ID: <DB9A941A04F3F4409228C0382CE4BC8145EE62@iris.phys.ksu.edu>

Dear PWSCF users, 
 
a couple of days ago I reported a problem with the anomaly in the bulk
Pt phonon dispersion,
but it was beautifully solved  according to the instruction suggested
below by Stefano de Gironcoli.
Really I could reproduce accurately the anomaly in the bulk Pt phonon
dispersion.
 
Just a small question: during a phonon calculation of a slab consisting
several layers, 
I'm seeing the following messages.  Could any of you explain why I'm
getting these messages?
Can this be a effect on the final result of phonons? 
 
(I say that most of the parameters I'm using are defaults.)
------------------------------------------------------------------------
---------------------------------  
   nbndx  =    56  nbnd   =    55  natomwfc =    56  npwx   =     696
     nelec  =   92.00 nkb   =   121  ngl    =    7557
 
Possibly too few bands at point    1    .00000    .00000    .00000
 
Possibly too few bands at point    2    .04167    .07217    .00000
 
Possibly too few bands at point    8    .08333    .00000    .00000
 
------------------------------------------------------------------------
--------------------------------
 
Thanks a lot.
 
Sampyo

	-----Original Message-----
	From: Stefano de Gironcoli [mailto:degironc at sissa.it] 
	Sent: Friday, March 21, 2003 2:49 AM
	To: pw_forum at pwscf.org
	Subject: Re: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
	
	
	Phonon anomalies in metals are related to Fermi surface nesting.

	You therefore need to describe correctly the Fermi surface. 
	This imply looking for the limit where degauss->0 (mantaining
good convergence 
	with respect BZ sampling) 
	I suggest you keep a reasonable cutoff (35 or less should be OK
for Pt) and  study 
	instead the phonon dispersion behaviour with respect the degauss
value. 
	Proceed as follow: 
	For each value of degauss you should increase the k point mesh
until frequencies are 
	stable. 
	Look for the behavior of the converged frequency as you reduce
degauss. 

	For not anomalous frequencies things should be rather
insensitive to these details but 
	for the anomalous ones you should see the difference. 

	Have a look to the following two references: 

	S. de Gironcoli, Lattice Dynamics of Metals from
Density-Functional Perturbation Theory,  Phys. Rev. B 51, 6773 (1995). 
	C. Bungaro, S. de Gironcoli, and S. Baroni, Theory of the
anomalous Rayleigh dispersion at H/W(110) surfaces,   Phys. Rev. Lett.
77, 2491 (1996). 

	all the best 

	stefano 

	"Hong, SamPyo" wrote: 

		Hello, dear PWSCF users 

		Recently I calculated the bulk phonons of Pt along
Gamma-K direction. 
		I attached the results in pdf format, where B,C and D
are the ones calculated using PWSCF 1.2.0 version. 
		The open circles are done by a mixed-basis code. The
comparison shows that the frequencies obtained by 
		PWSCF are showing some lowering of frequencies but
oveall it's failing to reproduce the experimentally-observed anomaly in
bulk Pt dispersion 

		along Gamma-K line while a mixed basis program is doing
good job. 
		I used  ecut of 35 ryd for H/Pt US potentials and 72
special k-points. I increased the ecut to 40 ryd but just very slight
changes in frequecies. 

		I also tried higher cut-off for charge density up to 10
times of ecut but just very small changes in frequencies. 

		What else can I try to get better frequencies for bulk
Pt? Could any of you give me some informations ? You will be very
appreciated. 

		Sampyo 

		<<ptbulk2.pdf>>

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From marzari at MIT.EDU  Wed Mar 26 00:47:16 2003
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 25 Mar 2003 18:47:16 -0500
Subject: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
References: <DB9A941A04F3F4409228C0382CE4BC8145EE62@iris.phys.ksu.edu>
Message-ID: <3E80EA84.4050406@mit.edu>


Dear Sampyo,


our experience with Ag(111) slabs was that:

1) you should play it really safe with the number of bands - make
sure that at every k-point the higher electronic eigenvalue is above
the Fermi energy by at least 3 times the smearing (do translate
degauss from Ry to eV)

2) you need tight tolerances both in the SCF calculation and
in the phonon calculation. We used 10^-17 in the SCF (might be overkill, 
but I woudln't go much lower), and 10^-14 / 10^-15 in the phonons. 
Remarkably, 10^-12 in the phonons was not tight enough for the slab 
calculations (I wish we had realized this earlier).

3) be conservative with the vacuum. We now use a little over
9 Angstrom - the scf and phonon runs (v 1.1.2) converge with much
less effort than using larger separations.

4) use inversion symmetry whenever possible - it kills
several "sloshing" modes and makes selfconsistency faster
(v 1.1.2).

5) use ngauss=-1 :-)

All the best,

				nicola

Hong, SamPyo wrote:
> Dear PWSCF users, 
>  
> a couple of days ago I reported a problem with the anomaly in the bulk 
> Pt phonon dispersion,
> but it was beautifully solved  according to the instruction suggested 
> below by Stefano de Gironcoli.
> Really I could reproduce accurately the anomaly in the bulk Pt phonon 
> dispersion.
>  
> Just a small question: during a phonon calculation of a slab consisting 
> several layers,
> I'm seeing the following messages.  Could any of you explain why I'm 
> getting these messages?
> Can this be a effect on the final result of phonons? 
>  
> (I say that most of the parameters I'm using are defaults.)
> ---------------------------------------------------------------------------------------------------------  
>    nbndx  =    56  nbnd   =    55  natomwfc =    56  npwx   =     696
>      nelec  =   92.00 nkb   =   121  ngl    =    7557
>  
> Possibly too few bands at point    1    .00000    .00000    .00000
>  
> Possibly too few bands at point    2    .04167    .07217    .00000
>  
> Possibly too few bands at point    8    .08333    .00000    .00000
>  
> --------------------------------------------------------------------------------------------------------
>  
> Thanks a lot.
>  
> Sampyo

---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758  fax 617.2586534  marzari at mit.edu  http://nnn.mit.edu



From giannozz at nest.sns.it  Wed Mar 26 09:43:09 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 26 Mar 2003 09:43:09 +0100
Subject: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
In-Reply-To: <3E80EA84.4050406@mit.edu>
References: <DB9A941A04F3F4409228C0382CE4BC8145EE62@iris.phys.ksu.edu> <3E80EA84.4050406@mit.edu>
Message-ID: <200303260943.09375.giannozz@nest.sns.it>

On Wednesday 26 March 2003 00:47, Nicola Marzari wrote:

> 2) you need tight tolerances both in the SCF calculation and
> in the phonon calculation. We used 10^-17 in the SCF (might be overkill,
> but I woudln't go much lower), and 10^-14 / 10^-15 in the phonons.

warning: 10^-17 for SCF convergence is valid for the "old-style"
self-consistency used in pw <1.2.0 . It should be roughly 
equivalent to 10^-9 - 10^-10 in pw 1.2.0 (where the threshold
is an estimate of the erro on the energy)


-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Thu Mar 27 22:22:21 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 27 Mar 2003 22:22:21 +0100
Subject: [Pw_forum] installation Error
In-Reply-To: <001301c1d5cc$b4f84a20$0801a8c0@ctpmseai>
References: <001301c1d5cc$b4f84a20$0801a8c0@ctpmseai>
Message-ID: <200303272222.21733.giannozz@nest.sns.it>

Hi

> ifc: Command line warning:
> ignoring unknown option '-nomodule'

you are using ifc version 5 or 6. Use this:
  MODULEFLAG= -cl,./intel.pcl
instead of this (for ifc version 7 only):
 MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
in make.sys. Files "intel.pcl" should be created during the "configure" step.
If you get messages saying that some intel.pcl file is missing, create it
and put these two lines inside:
./work.pc
../Modules/work.pc

> Warning 101 at (51:constants.f90) : Constant truncated -- precision too
> great

this is harmless

Please post from the same address you used to register to the list, 
otherwise your post has to be manually approved

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From mpayami at seai.neda.net.ir  Thu Mar 27 18:38:20 2003
From: mpayami at seai.neda.net.ir (Mahmoud Payami)
Date: Thu, 27 Mar 2003 22:08:20 +0430
Subject: [Pw_forum] installation Error
References: <001301c1d5cc$b4f84a20$0801a8c0@ctpmseai> <200303272222.21733.giannozz@nest.sns.it>
Message-ID: <002301c2f487$d12943e0$1001a8c0@ctpmseai>

Dear Paolo,
Thank you very much for the comments. The situation is greatly improved but,
still two Errors are remained:

=======================
28 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolextreme.f90
   external subroutine POOLEXTREME

98 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolrecover.f90
   external subroutine POOLRECOVER
   external subroutine IPOOLRECOVER

31 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolreduce.f90
   external subroutine POOLREDUCE

103 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolscatter.f90
   external subroutine POOLSCATTER

92 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c potinit.f90
   external subroutine POTINIT
Comment 1 : In program unit POTINIT label 20 is not referenced

222 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c print_clock_pw.f90
   external subroutine PRINT_CLOCK_PW

102 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c psymrho.f90
   external subroutine PSYMRHO

93 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c upf_to_internal.f90
   module UPF_TO_INTERNAL
     module subroutine SET_PSEUDO

111 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart.f90
   module RESTART_MODULE
     module subroutine WRITEFILE_NEW
     module subroutine READFILE_NEW
     module subroutine READFILE_CONFIG
     title = title_
             ^
Warning 141 at (629:restart.f90) : Character string truncated to length 75
on assignment
     crystal = crystal_
               ^
Warning 141 at (630:restart.f90) : Character string truncated to length 20
on assignment
     atm(1:ntyp) = atom_label(1:ntyp)
                   ^
Warning 141 at (742:restart.f90) : Character strings truncated to length 3
on assignment

1160 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c punch.f90
   external subroutine PUNCH
  filpun = trim(prefix)//'.pun'
           ^
Warning 141 at (103:punch.f90) : Character string truncated to length 14 on
assignment

85 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c pwscf.f90
   program PWSCF

55 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c qvan2.f90
   external subroutine QVAN2

211 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c random.f90
   external function RNDM
   external function RND
   external subroutine SET_RNDM_SEED

87 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_conf_from_file.f90
   external subroutine READ_CONFIG_FROM_FILE
   external subroutine READ_CONFIG_FROM_FILE_OLD

130 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_file.f90
   external subroutine READ_FILE

207 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c readin.f90
   external subroutine READPP
   external function PSEUDO_TYPE

192 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_ncpp.f90
   external subroutine READ_NCPP

144 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c readnewvan.f90
   external subroutine READNEWVAN

187 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_pseudo.f90
   external subroutine READ_PSEUDO

80 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c readvan.f90
   external subroutine READVAN
Comment 2 : In program unit READVAN format 1300 is not used
Comment 2 : In program unit READVAN format 1200 is not used
Comment 2 : In program unit READVAN format 1100 is not used
Comment 2 : In program unit READVAN format 1000 is not used
Comment 2 : In program unit READVAN format 900 is not used
Comment 2 : In program unit READVAN format 800 is not used
Comment 2 : In program unit READVAN format 700 is not used
Comment 2 : In program unit READVAN format 600 is not used
Comment 2 : In program unit READVAN format 500 is not used
Comment 2 : In program unit READVAN format 400 is not used
Comment 2 : In program unit READVAN format 300 is not used
Comment 2 : In program unit READVAN format 200 is not used

332 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c recips.f90
   external subroutine RECIPS

78 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c reduce.f90
   external subroutine REDUCE
   external subroutine IREDUCE

193 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c remove_atomic_rho.f90
   external subroutine REMOVE_ATOMIC_RHO

117 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart_from_file.f90
   external subroutine RESTART_FROM_FILE

52 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart_in_electrons.f90
   external subroutine RESTART_IN_ELECTRONS

78 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart_in_ions.f90
   external subroutine RESTART_IN_IONS

75 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c rgen.f90
   external subroutine RGEN

187 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c rho2zeta.f90
   external subroutine RHO2ZETA

71 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c rotate_wfc.f90
   external subroutine ROTATE_WFC

149 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c ruotaijk.f90
   external subroutine RUOTAIJK

69 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_1psi.f90
   external subroutine S_1PSI

28 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c saveall.f90
   external subroutine SAVEALL

83 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c save_in_cbands.f90
   external subroutine SAVE_IN_CBANDS

40 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c save_in_electrons.f90
   external subroutine SAVE_IN_ELECTRONS

58 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c save_in_ions.f90
   external subroutine SAVE_IN_IONS

45 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_axis_to_ca.f90
   external subroutine S_AXIS_TO_CART

52 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scala_cdiag.f90
   external subroutine SCALA_CDIAG

15 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scala_cdiaghg.f90
   external subroutine SCALA_CDIAGHG

15 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scala_utils.f90
   external subroutine SCALADUMMY

14 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scale_h.f90
   external subroutine SCALE_H

128 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scatter.f90
   external subroutine SCATTER

22 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scnds.f90
   external function SCNDS

40 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scopy_t3e.f90
   external subroutine DUMMY

16 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c seqopn.f90
   external subroutine SEQOPN

77 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_fft_dim.f90
   external subroutine SET_FFT_DIM

152 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_kplusq.f90
   external subroutine SET_KPLUSQ

72 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_kup_and_kdw.f90
   external subroutine SET_KUP_AND_KDW

56 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setlocal.f90
   external subroutine SETLOCAL
     vltot (ir) = dreal (aux (ir) )
                  ^
Warning 39 at (40:setlocal.f90) : This intrinsic function is an extension to
standard Fortran 95

119 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_pencils.f90
   external subroutine SET_PENCILS

135 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setqf.f90
   external subroutine SETQF

50 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_rhoc.f90
   external subroutine SET_RHOC
     rhoneg = rhoneg + min (0.d0, dreal (aux (ir) ) )
                                  ^
Warning 39 at (90:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95
     rhoima = rhoima + abs (dimag (aux (ir) ) )
                            ^
Warning 39 at (91:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95
     rhorea = max (dreal (aux (ir) ), eps)
                   ^
Warning 39 at (92:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95
     rho_core(ir) = dreal (aux(ir))
                    ^
Warning 39 at (93:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95

215 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setup.f90
   external subroutine SETUP
   external function N_ATOM_WFC

481 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setupkpt.f90
   external subroutine SETUPKPOINT
   external subroutine MODULO2
   external subroutine PRODOTTO3DK

259 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setv.f90
   external subroutine SETV

33 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_vrs.f90
   external subroutine SET_VRS

47 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sgama.f90
   external subroutine SGAMA
   external subroutine INVERSE_S

295 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sgam_at.f90
   external subroutine SGAM_AT

259 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sgam_ph.f90
   external subroutine SGAM_PH

167 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_gemm.f90
   external subroutine SGEMMDUMMY

14 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c show_memory.f90
   external subroutine SHOW_MEMORY

95 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c simpson.f90
   external subroutine SIMPSON

41 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c smallg_q.f90
   external subroutine SMALLG_Q

190 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sph_bes.f90
   external subroutine SPH_BES

107 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_psi.f90
   external subroutine S_PSI

160 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c startup.f90
   external subroutine STARTUP

49 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stop_pw.f90
   external subroutine STOP_PW
   external subroutine CLOSEFILE
   external subroutine CPFLUSH

83 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_cc.f90
   external subroutine STRES_CC

168 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_ewa.f90
   external subroutine STRES_EWA
        rhostar = rhostar + zv (ityp (na) ) * DCMPLX (cos (arg), sin (arg))
                                              ^
Warning 39 at (120:stres_ewa.f90) : This intrinsic function is an extension
to standard Fortran 95

183 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_gradcorr.f90
   external subroutine STRES_GRADCORR

204 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_har.f90
   external subroutine STRES_HAR

134 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_hub.f90
   external subroutine STRES_HUB

170 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_knl.f90
   external subroutine STRES_KNL
                      dreal (conjg (evc (i, ibnd) ) * evc (i, ibnd) )
                      ^
Warning 39 at (56:stres_knl.f90) : This intrinsic function is an extension
to standard Fortran 95

176 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_loc.f90
   external subroutine STRES_LOC
        evloc = evloc + dreal (conjg (psic (nl (ng) ) ) * strf (ng, nt) ) &
                        ^
Warning 39 at (45:stres_loc.f90) : This intrinsic function is an extension
to standard Fortran 95
              sigmaloc(l, m) = sigmaloc(l, m) +
dreal( conjg( psic(nl(ng) ) ) &
^
Warning 39 at (61:stres_loc.f90) : This intrinsic function is an extension
to standard Fortran 95

153 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stress.f90
   external subroutine STRESS

181 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_us.f90
   external subroutine STRES_US
Comment 1 : In program unit STRES_US label 100 is not referenced
                            dreal(conjg (becp (ikb,ibnd) ) * becp (jkb,
ibnd) )                             ^
Warning 39 at (80:stres_us.f90) : This intrinsic function is an extension to
standard Fortran 95

267 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c struct_fact.f90
   external subroutine STRUC_FACT
              strf (ng, nt) = strf (ng, nt) + dcmplx (cos (arg), -sin (arg))
                                              ^
Warning 39 at (69:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95
        eigts1 (n1, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (82:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95
        eigts2 (n2, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (86:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95
        eigts3 (n3, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (90:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95

169 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sum_band.f90
   external subroutine SUM_BAND
                w1 * (dreal (psic (ir) ) **2 + dimag (psic (ir) ) **2)
                      ^
Warning 39 at (109:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95
                                               ^
Warning 39 at (109:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95
                            w1 * dreal(conjg(becp (ikb,
ibnd))*becp(ikb,ibnd))
                                 ^
Warning 39 at (132:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95
                               dreal(conjg(becp(ikb,ibnd))*becp(jkb,ibnd) )
                               ^
Warning 39 at (138:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95

249 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sumkg.f90
   external function SUMKG

55 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sumkt.f90
   external function SUMKT
   external subroutine PIKSORT

99 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c summary.f90
   external subroutine SUMMARY

408 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c swap.f90
   external subroutine SWAP

38 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c symrho.f90
   external subroutine SYMRHO

162 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c symtns.f90
   external subroutine SYMTNS

117 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c symvect.f90
   external subroutine SYMVECT

135 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c tabd.f90
   external subroutine TABD

41 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c trntns.f90
   external subroutine TRNTNS

63 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c trnvecc.f90
   external subroutine TRNVECC

140 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c trnvect.f90
   external subroutine TRNVECT

62 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c tweights.f90
   external subroutine TWEIGHTS

147 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c update_pot.f90
   external subroutine UPDATE_POT
   external subroutine EXTRAPOLATE_CHARGE
   external subroutine EXTRAPOLATE_WFCS

469 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c updathes.f90
   external subroutine UPDATHES

120 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c usnldiag.f90
   external subroutine USNLDIAG

72 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vcsmd.f90
   external subroutine VCSMD
   external subroutine DELETE_IF_PRESENT

475 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vcsubs.f90
   external subroutine INIT
Comment 2 : In program unit INIT format 1001 is not used
   external subroutine MOVE

302 format(x,3e12.8)
           ^
Warning 29 at (876:vcsubs.f90) : This form of edit descriptor is an
extension to standard Fortran 95

109 format(x,'at quench alpha = ',f7.4,' nstep = ',i4,/)
           ^
Warning 29 at (877:vcsubs.f90) : This form of edit descriptor is an
extension to standard Fortran 95
Comment 2 : In program unit MOVE format 1001 is not used
Comment 2 : In program unit MOVE format 109 is not used
Comment 2 : In program unit MOVE format 302 is not used
  avu = acu / dfloat (nzero)
              ^
Warning 39 at (761:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
  avk = ack / dfloat (nzero)
              ^
Warning 39 at (762:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
  avp = acp / dfloat (nzero)
              ^
Warning 39 at (763:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
  avpv = acpv / dfloat (nzero)
                ^
Warning 39 at (764:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
     tnew = dois / tres / dfloat (natot + 1) * avk / boltz
                          ^
Warning 39 at (769:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
     tnew = dois / tres / dfloat (natot - 1) * avk / boltz
                          ^
Warning 39 at (771:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
   external subroutine RANV

1999 format(x,//)
            ^
Warning 29 at (1075:vcsubs.f90) : This form of edit descriptor is an
extension to standard Fortran 95
Comment 2 : In program unit RANV format 1999 is not used
Comment 2 : In program unit RANV format 901 is not used
Comment 2 : In program unit RANV format 801 is not used
        p (1) = p (1) / dfloat (natom)
                        ^
Warning 39 at (995:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        p (2) = p (2) / dfloat (natom)
                        ^
Warning 39 at (996:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        p (3) = p (3) / dfloat (natom)
                        ^
Warning 39 at (997:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
     atemp = dois * ekint / tres / dfloat (natot - 1) / boltz
                                   ^
Warning 39 at (1021:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vmean (nt) = vmean (nt) / dfloat (natom)
                                  ^
Warning 39 at (1050:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        rms (nt) = dsqrt ( (vx2 (nt) + vy2 (nt) + vz2 (nt) ) / dfloat ( &
                                                               ^
Warning 39 at (1051:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vx2 (nt) = dsqrt (vx2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1053:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vy2 (nt) = dsqrt (vy2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1054:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vz2 (nt) = dsqrt (vz2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1055:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
   external subroutine SIGP
   external subroutine UPDG

  parameter (pi = 3.141592653589793e0, twopi = 2.0e0 * pi)
                  ^
Warning 101 at (1256:vcsubs.f90) : Constant truncated -- precision too great
   external subroutine SETG
   external function RAN3

1418 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vhpsi.f90
   external subroutine VHPSI

149 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vloc_of_g.f90
   external subroutine VLOC_OF_G

259 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c v_of_rho.f90
   external subroutine V_OF_RHO
   external subroutine V_XC

410 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c volume.f90
   external subroutine VOLUME

63 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vpack.f90
   external subroutine VPACK

35 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c w0gauss.f90
   external function W0GAUSS

82 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c w1gauss.f90
   external function W1GAUSS

96 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c wfcinit.f90
   external subroutine WFCINIT
                 evc (ig, ibnd) = dcmplx (rr * cos (arg), rr * sin (arg) ) &
                                  ^
Warning 39 at (92:wfcinit.f90) : This intrinsic function is an extension to
standard Fortran 95
              evc (ig, ibnd) = dcmplx (rr * cos (arg), rr * sin (arg) ) &
                               ^
Warning 39 at (104:wfcinit.f90) : This intrinsic function is an extension to
standard Fortran 95

217 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c wgauss.f90
   external function WGAUSS

91 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c which_dft.f90
   external subroutine WHICH_DFT
   external subroutine SET_DFT_VALUE
   external function MATCHES
   external function CAPITAL

173 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c write_config_to_file.f90
   external subroutine WRITE_CONFIG_TO_FILE_OLD
   external subroutine WRITE_CONFIG_TO_FILE

65 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c write_ns.f90
   external subroutine WRITE_NS
                        m2,(dreal(vet(m1,m2)),m1=1,5)
                            ^
Warning 39 at (44:write_ns.f90) : This intrinsic function is an extension to
standard Fortran 95

56 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c ylmr2.f90
   external subroutine YLMR2
   external function FACT
   external function SEMIFACT

142 Lines Compiled
ifc -o pw.x pwcom.o para.o aainit.o addusdens.o addusforce.o addusstress.o
add_vuspsi.o allocate.o allocate_fft.o allocate_locpot.o allocate_nlpot.o
allocate_wfc.o allowed.o atomic_rho.o atomic_wfc.o bachel.o becmod.o bfgs.o
broadcast.o c_bands.o ccalbec.o ccgdiagg.o cdiagh.o cdiaghg.o cdiisg.o
cegterg.o cft_3.o cft3.o cft3s.o cft.o cft_fftw.o cfts_3.o cft_sgi.o
cft_sp.o cft_sun.o cft_t3e.o cgather_sym.o c_gemm.o cgramg1.o checkallsym.o
check.o checksym.o cinitcgg.o clocks.o constrain.o conv_to_num.o coset.o
cryst_to_car.o cubicsym.o data_structure.o date_and_tim.o davcio.o delta_e.o
deriv_drhoc.o diropn.o divide_et_impera.o divide.o d_matrix.o dndepsilon.o
dndtau.o dprojdepsilon.o dprojdtau.o dqvan2.o drhoc.o dsum.o dvloc_of_g.o
dylmr2.o dynamics.o efermig.o efermit.o electrons.o eqvect.o erf.o error.o
error_handler.o estimate.o ewald.o fft_scatter.o fftw.o force_cc.o
force_corr.o force_ew.o force_hub.o force_lc.o forces.o force_us.o funct.o
functionals.o gather.o gen_at_dj.o gen_at_dy.o gen_us_dj.o gen_us_dy.o
ggen.o gk_sort.o good_fft_dimension.o g_psi.o g_psi_mod.o gradcorr.o
gweights.o h_1psi.o hexsym.o hinit0.o hinit1.o h_psi.o hpsort.o init_ns.o
init_pool.o init_run.o init_us_1.o init_us_2.o init_vloc.o input.o
interpolate.o invmat.o io.o ions.o io_pot.o irrek.o iweights.o kpoint_grid.o
latgen.o lchk_tauxk.o linmin.o lsda_functionals.o maximum.o mix_pot.o
mix_rho.o mode_group.o move_ions.o multable.o newd.o new_ns.o
n_plane_waves.o openfil.o orthoatwfc.o ortho.o pencils.o poolbcast.o
poolextreme.o poolrecover.o poolreduce.o poolscatter.o potinit.o
print_clock_pw.o psymrho.o punch.o pwscf.o qvan2.o random.o
read_conf_from_file.o read_file.o readin.o read_ncpp.o readnewvan.o
read_pseudo.o readvan.o recips.o reduce.o remove_atomic_rho.o restart.o
restart_from_file.o restart_in_electrons.o restart_in_ions.o rgen.o
rho2zeta.o rotate_wfc.o ruotaijk.o s_1psi.o saveall.o save_in_cbands.o
save_in_electrons.o save_in_ions.o s_axis_to_ca.o scala_cdiag.o
scala_cdiaghg.o
scala_utils.o scale_h.o scatter.o scnds.o scopy_t3e.o seqopn.o set_fft_dim.o
set_kplusq.o set_kup_and_kdw.o setlocal.o set_pencils.o setqf.o set_rhoc.o
setup.o
setupkpt.o setv.o set_vrs.o sgama.o sgam_at.o sgam_ph.o s_gemm.o
show_memory.o simpson.o smallg_q.o sph_bes.o s_psi.o startup.o stop_pw.o
stres_cc.o stres_ewa.o stres_gradcorr.o stres_har.o stres_hub.o stres_knl.o
stres_loc.o stress.o stres_us.o struct_fact.o sum_band.o sumkg.o sumkt.o
summary.o swap.o symrho.o symtns.o symvect.o tabd.o trntns.o trnvecc.o
trnvect.o tweights.o update_pot.o updathes.o upf_to_internal.o usnldiag.o
vcsmd.o vcsubs.o vhpsi.o vloc_of_g.o v_of_rho.o
volume.o vpack.o w0gauss.o w1gauss.o wfcinit.o wgauss.o which_dft.o
write_config_to_file.o write_ns.o ylmr2.o
../Modules/*.o -Vaxlib -lfftw -lguide /opt/intel/mkl/lib/32/libmkl_lapack.a
/opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
ld: cannot find -lfftw
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/mahmoud/PWSCF/PW_root/PW'
make: *** [pw] Error 2
================================

Please help me to fix it.

Kind regards,
M. Payami


----- Original Message -----
From: Paolo Giannozzi <giannozz at nest.sns.it>
To: <pw_forum at pwscf.org>
Sent: Friday, March 28, 2003 1:52 AM
Subject: Re: [Pw_forum] installation Error


Hi

> ifc: Command line warning:
> ignoring unknown option '-nomodule'

you are using ifc version 5 or 6. Use this:
  MODULEFLAG= -cl,./intel.pcl
instead of this (for ifc version 7 only):
 MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
in make.sys. Files "intel.pcl" should be created during the "configure"
step.
If you get messages saying that some intel.pcl file is missing, create it
and put these two lines inside:
./work.pc
../Modules/work.pc

> Warning 101 at (51:constants.f90) : Constant truncated -- precision too
> great

this is harmless

Please post from the same address you used to register to the list,
otherwise your post has to be manually approved

Paolo

--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



From hslee at phya.snu.ac.kr  Fri Mar 28 08:59:54 2003
From: hslee at phya.snu.ac.kr (???)
Date: Fri, 28 Mar 2003 16:59:54 +0900
Subject: [Pw_forum] installation Error
In-Reply-To: <002301c2f487$d12943e0$1001a8c0@ctpmseai>
Message-ID: <HMEEKEOLKNKPIBIMECKNAELJCAAA.hslee@phya.snu.ac.kr>

Dear Payami, 

You need another library 'fftw'. You can get the source files of 'fftw' from www.fftw.org.
When you compile fftw, libfftw.a can be obtained in ($your fftw directory)/fftw/.lib/.

You may need to change config.h to define fortran header file with two underscore function.


Good Luck to U

Hosik Lee


-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org]On Behalf Of Mahmoud Payami
Sent: Friday, March 28, 2003 2:38 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] installation Error


Dear Paolo,
Thank you very much for the comments. The situation is greatly improved but,
still two Errors are remained:

=======================
28 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolextreme.f90
   external subroutine POOLEXTREME

98 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolrecover.f90
   external subroutine POOLRECOVER
   external subroutine IPOOLRECOVER

31 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolreduce.f90
   external subroutine POOLREDUCE

103 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c poolscatter.f90
   external subroutine POOLSCATTER

92 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c potinit.f90
   external subroutine POTINIT
Comment 1 : In program unit POTINIT label 20 is not referenced

222 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c print_clock_pw.f90
   external subroutine PRINT_CLOCK_PW

102 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c psymrho.f90
   external subroutine PSYMRHO

93 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c upf_to_internal.f90
   module UPF_TO_INTERNAL
     module subroutine SET_PSEUDO

111 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart.f90
   module RESTART_MODULE
     module subroutine WRITEFILE_NEW
     module subroutine READFILE_NEW
     module subroutine READFILE_CONFIG
     title = title_
             ^
Warning 141 at (629:restart.f90) : Character string truncated to length 75
on assignment
     crystal = crystal_
               ^
Warning 141 at (630:restart.f90) : Character string truncated to length 20
on assignment
     atm(1:ntyp) = atom_label(1:ntyp)
                   ^
Warning 141 at (742:restart.f90) : Character strings truncated to length 3
on assignment

1160 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c punch.f90
   external subroutine PUNCH
  filpun = trim(prefix)//'.pun'
           ^
Warning 141 at (103:punch.f90) : Character string truncated to length 14 on
assignment

85 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c pwscf.f90
   program PWSCF

55 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c qvan2.f90
   external subroutine QVAN2

211 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c random.f90
   external function RNDM
   external function RND
   external subroutine SET_RNDM_SEED

87 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_conf_from_file.f90
   external subroutine READ_CONFIG_FROM_FILE
   external subroutine READ_CONFIG_FROM_FILE_OLD

130 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_file.f90
   external subroutine READ_FILE

207 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c readin.f90
   external subroutine READPP
   external function PSEUDO_TYPE

192 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_ncpp.f90
   external subroutine READ_NCPP

144 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c readnewvan.f90
   external subroutine READNEWVAN

187 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c read_pseudo.f90
   external subroutine READ_PSEUDO

80 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c readvan.f90
   external subroutine READVAN
Comment 2 : In program unit READVAN format 1300 is not used
Comment 2 : In program unit READVAN format 1200 is not used
Comment 2 : In program unit READVAN format 1100 is not used
Comment 2 : In program unit READVAN format 1000 is not used
Comment 2 : In program unit READVAN format 900 is not used
Comment 2 : In program unit READVAN format 800 is not used
Comment 2 : In program unit READVAN format 700 is not used
Comment 2 : In program unit READVAN format 600 is not used
Comment 2 : In program unit READVAN format 500 is not used
Comment 2 : In program unit READVAN format 400 is not used
Comment 2 : In program unit READVAN format 300 is not used
Comment 2 : In program unit READVAN format 200 is not used

332 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c recips.f90
   external subroutine RECIPS

78 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c reduce.f90
   external subroutine REDUCE
   external subroutine IREDUCE

193 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c remove_atomic_rho.f90
   external subroutine REMOVE_ATOMIC_RHO

117 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart_from_file.f90
   external subroutine RESTART_FROM_FILE

52 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart_in_electrons.f90
   external subroutine RESTART_IN_ELECTRONS

78 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c restart_in_ions.f90
   external subroutine RESTART_IN_IONS

75 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c rgen.f90
   external subroutine RGEN

187 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c rho2zeta.f90
   external subroutine RHO2ZETA

71 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c rotate_wfc.f90
   external subroutine ROTATE_WFC

149 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c ruotaijk.f90
   external subroutine RUOTAIJK

69 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_1psi.f90
   external subroutine S_1PSI

28 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c saveall.f90
   external subroutine SAVEALL

83 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c save_in_cbands.f90
   external subroutine SAVE_IN_CBANDS

40 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c save_in_electrons.f90
   external subroutine SAVE_IN_ELECTRONS

58 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c save_in_ions.f90
   external subroutine SAVE_IN_IONS

45 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_axis_to_ca.f90
   external subroutine S_AXIS_TO_CART

52 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scala_cdiag.f90
   external subroutine SCALA_CDIAG

15 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scala_cdiaghg.f90
   external subroutine SCALA_CDIAGHG

15 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scala_utils.f90
   external subroutine SCALADUMMY

14 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scale_h.f90
   external subroutine SCALE_H

128 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scatter.f90
   external subroutine SCATTER

22 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scnds.f90
   external function SCNDS

40 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c scopy_t3e.f90
   external subroutine DUMMY

16 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c seqopn.f90
   external subroutine SEQOPN

77 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_fft_dim.f90
   external subroutine SET_FFT_DIM

152 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_kplusq.f90
   external subroutine SET_KPLUSQ

72 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_kup_and_kdw.f90
   external subroutine SET_KUP_AND_KDW

56 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setlocal.f90
   external subroutine SETLOCAL
     vltot (ir) = dreal (aux (ir) )
                  ^
Warning 39 at (40:setlocal.f90) : This intrinsic function is an extension to
standard Fortran 95

119 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_pencils.f90
   external subroutine SET_PENCILS

135 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setqf.f90
   external subroutine SETQF

50 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_rhoc.f90
   external subroutine SET_RHOC
     rhoneg = rhoneg + min (0.d0, dreal (aux (ir) ) )
                                  ^
Warning 39 at (90:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95
     rhoima = rhoima + abs (dimag (aux (ir) ) )
                            ^
Warning 39 at (91:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95
     rhorea = max (dreal (aux (ir) ), eps)
                   ^
Warning 39 at (92:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95
     rho_core(ir) = dreal (aux(ir))
                    ^
Warning 39 at (93:set_rhoc.f90) : This intrinsic function is an extension to
standard Fortran 95

215 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setup.f90
   external subroutine SETUP
   external function N_ATOM_WFC

481 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setupkpt.f90
   external subroutine SETUPKPOINT
   external subroutine MODULO2
   external subroutine PRODOTTO3DK

259 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c setv.f90
   external subroutine SETV

33 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c set_vrs.f90
   external subroutine SET_VRS

47 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sgama.f90
   external subroutine SGAMA
   external subroutine INVERSE_S

295 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sgam_at.f90
   external subroutine SGAM_AT

259 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sgam_ph.f90
   external subroutine SGAM_PH

167 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_gemm.f90
   external subroutine SGEMMDUMMY

14 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c show_memory.f90
   external subroutine SHOW_MEMORY

95 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c simpson.f90
   external subroutine SIMPSON

41 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c smallg_q.f90
   external subroutine SMALLG_Q

190 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sph_bes.f90
   external subroutine SPH_BES

107 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c s_psi.f90
   external subroutine S_PSI

160 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c startup.f90
   external subroutine STARTUP

49 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stop_pw.f90
   external subroutine STOP_PW
   external subroutine CLOSEFILE
   external subroutine CPFLUSH

83 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_cc.f90
   external subroutine STRES_CC

168 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_ewa.f90
   external subroutine STRES_EWA
        rhostar = rhostar + zv (ityp (na) ) * DCMPLX (cos (arg), sin (arg))
                                              ^
Warning 39 at (120:stres_ewa.f90) : This intrinsic function is an extension
to standard Fortran 95

183 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_gradcorr.f90
   external subroutine STRES_GRADCORR

204 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_har.f90
   external subroutine STRES_HAR

134 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_hub.f90
   external subroutine STRES_HUB

170 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_knl.f90
   external subroutine STRES_KNL
                      dreal (conjg (evc (i, ibnd) ) * evc (i, ibnd) )
                      ^
Warning 39 at (56:stres_knl.f90) : This intrinsic function is an extension
to standard Fortran 95

176 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_loc.f90
   external subroutine STRES_LOC
        evloc = evloc + dreal (conjg (psic (nl (ng) ) ) * strf (ng, nt) ) &
                        ^
Warning 39 at (45:stres_loc.f90) : This intrinsic function is an extension
to standard Fortran 95
              sigmaloc(l, m) = sigmaloc(l, m) +
dreal( conjg( psic(nl(ng) ) ) &
^
Warning 39 at (61:stres_loc.f90) : This intrinsic function is an extension
to standard Fortran 95

153 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stress.f90
   external subroutine STRESS

181 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c stres_us.f90
   external subroutine STRES_US
Comment 1 : In program unit STRES_US label 100 is not referenced
                            dreal(conjg (becp (ikb,ibnd) ) * becp (jkb,
ibnd) )                             ^
Warning 39 at (80:stres_us.f90) : This intrinsic function is an extension to
standard Fortran 95

267 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c struct_fact.f90
   external subroutine STRUC_FACT
              strf (ng, nt) = strf (ng, nt) + dcmplx (cos (arg), -sin (arg))
                                              ^
Warning 39 at (69:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95
        eigts1 (n1, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (82:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95
        eigts2 (n2, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (86:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95
        eigts3 (n3, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (90:struct_fact.f90) : This intrinsic function is an extension
to standard Fortran 95

169 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sum_band.f90
   external subroutine SUM_BAND
                w1 * (dreal (psic (ir) ) **2 + dimag (psic (ir) ) **2)
                      ^
Warning 39 at (109:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95
                                               ^
Warning 39 at (109:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95
                            w1 * dreal(conjg(becp (ikb,
ibnd))*becp(ikb,ibnd))
                                 ^
Warning 39 at (132:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95
                               dreal(conjg(becp(ikb,ibnd))*becp(jkb,ibnd) )
                               ^
Warning 39 at (138:sum_band.f90) : This intrinsic function is an extension
to standard Fortran 95

249 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sumkg.f90
   external function SUMKG

55 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c sumkt.f90
   external function SUMKT
   external subroutine PIKSORT

99 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c summary.f90
   external subroutine SUMMARY

408 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c swap.f90
   external subroutine SWAP

38 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c symrho.f90
   external subroutine SYMRHO

162 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c symtns.f90
   external subroutine SYMTNS

117 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c symvect.f90
   external subroutine SYMVECT

135 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c tabd.f90
   external subroutine TABD

41 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c trntns.f90
   external subroutine TRNTNS

63 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c trnvecc.f90
   external subroutine TRNVECC

140 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c trnvect.f90
   external subroutine TRNVECT

62 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c tweights.f90
   external subroutine TWEIGHTS

147 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c update_pot.f90
   external subroutine UPDATE_POT
   external subroutine EXTRAPOLATE_CHARGE
   external subroutine EXTRAPOLATE_WFCS

469 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c updathes.f90
   external subroutine UPDATHES

120 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c usnldiag.f90
   external subroutine USNLDIAG

72 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vcsmd.f90
   external subroutine VCSMD
   external subroutine DELETE_IF_PRESENT

475 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vcsubs.f90
   external subroutine INIT
Comment 2 : In program unit INIT format 1001 is not used
   external subroutine MOVE

302 format(x,3e12.8)
           ^
Warning 29 at (876:vcsubs.f90) : This form of edit descriptor is an
extension to standard Fortran 95

109 format(x,'at quench alpha = ',f7.4,' nstep = ',i4,/)
           ^
Warning 29 at (877:vcsubs.f90) : This form of edit descriptor is an
extension to standard Fortran 95
Comment 2 : In program unit MOVE format 1001 is not used
Comment 2 : In program unit MOVE format 109 is not used
Comment 2 : In program unit MOVE format 302 is not used
  avu = acu / dfloat (nzero)
              ^
Warning 39 at (761:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
  avk = ack / dfloat (nzero)
              ^
Warning 39 at (762:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
  avp = acp / dfloat (nzero)
              ^
Warning 39 at (763:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
  avpv = acpv / dfloat (nzero)
                ^
Warning 39 at (764:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
     tnew = dois / tres / dfloat (natot + 1) * avk / boltz
                          ^
Warning 39 at (769:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
     tnew = dois / tres / dfloat (natot - 1) * avk / boltz
                          ^
Warning 39 at (771:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
   external subroutine RANV

1999 format(x,//)
            ^
Warning 29 at (1075:vcsubs.f90) : This form of edit descriptor is an
extension to standard Fortran 95
Comment 2 : In program unit RANV format 1999 is not used
Comment 2 : In program unit RANV format 901 is not used
Comment 2 : In program unit RANV format 801 is not used
        p (1) = p (1) / dfloat (natom)
                        ^
Warning 39 at (995:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        p (2) = p (2) / dfloat (natom)
                        ^
Warning 39 at (996:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        p (3) = p (3) / dfloat (natom)
                        ^
Warning 39 at (997:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
     atemp = dois * ekint / tres / dfloat (natot - 1) / boltz
                                   ^
Warning 39 at (1021:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vmean (nt) = vmean (nt) / dfloat (natom)
                                  ^
Warning 39 at (1050:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        rms (nt) = dsqrt ( (vx2 (nt) + vy2 (nt) + vz2 (nt) ) / dfloat ( &
                                                               ^
Warning 39 at (1051:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vx2 (nt) = dsqrt (vx2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1053:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vy2 (nt) = dsqrt (vy2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1054:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
        vz2 (nt) = dsqrt (vz2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1055:vcsubs.f90) : This intrinsic function is an extension to
standard Fortran 95
   external subroutine SIGP
   external subroutine UPDG

  parameter (pi = 3.141592653589793e0, twopi = 2.0e0 * pi)
                  ^
Warning 101 at (1256:vcsubs.f90) : Constant truncated -- precision too great
   external subroutine SETG
   external function RAN3

1418 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vhpsi.f90
   external subroutine VHPSI

149 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vloc_of_g.f90
   external subroutine VLOC_OF_G

259 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c v_of_rho.f90
   external subroutine V_OF_RHO
   external subroutine V_XC

410 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c volume.f90
   external subroutine VOLUME

63 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c vpack.f90
   external subroutine VPACK

35 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c w0gauss.f90
   external function W0GAUSS

82 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c w1gauss.f90
   external function W1GAUSS

96 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c wfcinit.f90
   external subroutine WFCINIT
                 evc (ig, ibnd) = dcmplx (rr * cos (arg), rr * sin (arg) ) &
                                  ^
Warning 39 at (92:wfcinit.f90) : This intrinsic function is an extension to
standard Fortran 95
              evc (ig, ibnd) = dcmplx (rr * cos (arg), rr * sin (arg) ) &
                               ^
Warning 39 at (104:wfcinit.f90) : This intrinsic function is an extension to
standard Fortran 95

217 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c wgauss.f90
   external function WGAUSS

91 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c which_dft.f90
   external subroutine WHICH_DFT
   external subroutine SET_DFT_VALUE
   external function MATCHES
   external function CAPITAL

173 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c write_config_to_file.f90
   external subroutine WRITE_CONFIG_TO_FILE_OLD
   external subroutine WRITE_CONFIG_TO_FILE

65 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c write_ns.f90
   external subroutine WRITE_NS
                        m2,(dreal(vet(m1,m2)),m1=1,5)
                            ^
Warning 39 at (44:write_ns.f90) : This intrinsic function is an extension to
standard Fortran 95

56 Lines Compiled
ifc -Vaxlib -O2 -tpp7 -fpp -I/home/mahmoud/PWSCF/PW_root/include/ -DPC -DMKL
 -DFFTW -D"FFTWND_F77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f
77_create_plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_creat
e_plan" -cl,./intel.pcl -c ylmr2.f90
   external subroutine YLMR2
   external function FACT
   external function SEMIFACT

142 Lines Compiled
ifc -o pw.x pwcom.o para.o aainit.o addusdens.o addusforce.o addusstress.o
add_vuspsi.o allocate.o allocate_fft.o allocate_locpot.o allocate_nlpot.o
allocate_wfc.o allowed.o atomic_rho.o atomic_wfc.o bachel.o becmod.o bfgs.o
broadcast.o c_bands.o ccalbec.o ccgdiagg.o cdiagh.o cdiaghg.o cdiisg.o
cegterg.o cft_3.o cft3.o cft3s.o cft.o cft_fftw.o cfts_3.o cft_sgi.o
cft_sp.o cft_sun.o cft_t3e.o cgather_sym.o c_gemm.o cgramg1.o checkallsym.o
check.o checksym.o cinitcgg.o clocks.o constrain.o conv_to_num.o coset.o
cryst_to_car.o cubicsym.o data_structure.o date_and_tim.o davcio.o delta_e.o
deriv_drhoc.o diropn.o divide_et_impera.o divide.o d_matrix.o dndepsilon.o
dndtau.o dprojdepsilon.o dprojdtau.o dqvan2.o drhoc.o dsum.o dvloc_of_g.o
dylmr2.o dynamics.o efermig.o efermit.o electrons.o eqvect.o erf.o error.o
error_handler.o estimate.o ewald.o fft_scatter.o fftw.o force_cc.o
force_corr.o force_ew.o force_hub.o force_lc.o forces.o force_us.o funct.o
functionals.o gather.o gen_at_dj.o gen_at_dy.o gen_us_dj.o gen_us_dy.o
ggen.o gk_sort.o good_fft_dimension.o g_psi.o g_psi_mod.o gradcorr.o
gweights.o h_1psi.o hexsym.o hinit0.o hinit1.o h_psi.o hpsort.o init_ns.o
init_pool.o init_run.o init_us_1.o init_us_2.o init_vloc.o input.o
interpolate.o invmat.o io.o ions.o io_pot.o irrek.o iweights.o kpoint_grid.o
latgen.o lchk_tauxk.o linmin.o lsda_functionals.o maximum.o mix_pot.o
mix_rho.o mode_group.o move_ions.o multable.o newd.o new_ns.o
n_plane_waves.o openfil.o orthoatwfc.o ortho.o pencils.o poolbcast.o
poolextreme.o poolrecover.o poolreduce.o poolscatter.o potinit.o
print_clock_pw.o psymrho.o punch.o pwscf.o qvan2.o random.o
read_conf_from_file.o read_file.o readin.o read_ncpp.o readnewvan.o
read_pseudo.o readvan.o recips.o reduce.o remove_atomic_rho.o restart.o
restart_from_file.o restart_in_electrons.o restart_in_ions.o rgen.o
rho2zeta.o rotate_wfc.o ruotaijk.o s_1psi.o saveall.o save_in_cbands.o
save_in_electrons.o save_in_ions.o s_axis_to_ca.o scala_cdiag.o
scala_cdiaghg.o
scala_utils.o scale_h.o scatter.o scnds.o scopy_t3e.o seqopn.o set_fft_dim.o
set_kplusq.o set_kup_and_kdw.o setlocal.o set_pencils.o setqf.o set_rhoc.o
setup.o
setupkpt.o setv.o set_vrs.o sgama.o sgam_at.o sgam_ph.o s_gemm.o
show_memory.o simpson.o smallg_q.o sph_bes.o s_psi.o startup.o stop_pw.o
stres_cc.o stres_ewa.o stres_gradcorr.o stres_har.o stres_hub.o stres_knl.o
stres_loc.o stress.o stres_us.o struct_fact.o sum_band.o sumkg.o sumkt.o
summary.o swap.o symrho.o symtns.o symvect.o tabd.o trntns.o trnvecc.o
trnvect.o tweights.o update_pot.o updathes.o upf_to_internal.o usnldiag.o
vcsmd.o vcsubs.o vhpsi.o vloc_of_g.o v_of_rho.o
volume.o vpack.o w0gauss.o w1gauss.o wfcinit.o wgauss.o which_dft.o
write_config_to_file.o write_ns.o ylmr2.o
../Modules/*.o -Vaxlib -lfftw -lguide /opt/intel/mkl/lib/32/libmkl_lapack.a
/opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
ld: cannot find -lfftw
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/mahmoud/PWSCF/PW_root/PW'
make: *** [pw] Error 2
================================

Please help me to fix it.

Kind regards,
M. Payami


----- Original Message -----
From: Paolo Giannozzi <giannozz at nest.sns.it>
To: <pw_forum at pwscf.org>
Sent: Friday, March 28, 2003 1:52 AM
Subject: Re: [Pw_forum] installation Error


Hi

> ifc: Command line warning:
> ignoring unknown option '-nomodule'

you are using ifc version 5 or 6. Use this:
  MODULEFLAG= -cl,./intel.pcl
instead of this (for ifc version 7 only):
 MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
in make.sys. Files "intel.pcl" should be created during the "configure"
step.
If you get messages saying that some intel.pcl file is missing, create it
and put these two lines inside:
./work.pc
../Modules/work.pc

> Warning 101 at (51:constants.f90) : Constant truncated -- precision too
> great

this is harmless

Please post from the same address you used to register to the list,
otherwise your post has to be manually approved

Paolo

--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19

_______________________________________________
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Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

_______________________________________________
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Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

From giannozz at nest.sns.it  Fri Mar 28 14:46:32 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 28 Mar 2003 14:46:32 +0100
Subject: [Pw_forum] installation Error
In-Reply-To: <HMEEKEOLKNKPIBIMECKNAELJCAAA.hslee@phya.snu.ac.kr>
References: <HMEEKEOLKNKPIBIMECKNAELJCAAA.hslee@phya.snu.ac.kr>
Message-ID: <200303281446.34144.giannozz@nest.sns.it>

Hi

> You need another library 'fftw'. You can get the source files of 'fftw'
> from www.fftw.org. When you compile fftw, libfftw.a can be obtained in
> ($your fftw directory)/fftw/.lib/.

correct. Note that some Linux distributions (notably SuSe) may have
fftw available as "-ldfftw" (d = double precision version)

> You may need to change config.h to define fortran header file with two
> underscore function.

then you have to add one underscore to fftw function names
in CPPFLAGS (intel compiler adds one underscore)

To everybody: please keep message length under 40 Kb or so.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From yanming_ma at hotmail.com  Fri Mar 28 18:57:06 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Sat, 29 Mar 2003 01:57:06 +0800
Subject: [Pw_forum] Electron-phonon coupling
Message-ID: <F40WDJNxI5oAiTgr9v500013d82@hotmail.com>

Dear Gosia

Sorry for replying you so late. I'd already calculated the E_P coupling for 
most of possible q vectors to try to analyze the results. So It takes time. 
I use Norm-Conserving PPs. As what you said, for some q vectors with small 
phonon frequencies, the calculated E_P coupling is extremely large. I do 
not know why?

I use 16 16 16 Monkshort-Pack K mesh to generate q points for BCC Nb.
At q point (0 -0.0625 0.1875) the E_P coupling is worst. For q points as 
the following, the results are also bad
(0 -0.0625 0.4375)
(0 -0.125 0.5)
(0 -0.0625 0.3125)
(0 -0.125 0.375)
(0 -0.125 0.25)
(0 -0.1875 0.3125)
(-0.0625 -0.1875 0.25)
(-0.0625 -0.1875 0.375)
(-0.125 -0.1875 0.3125)  

So Can I just pick out these unusual q vectors and then make average over 
the left q points to get the E_P Coupling lambda. Or ...?

>It would help to check from which
>region at frequency axis it comes.

I do not quite understand the above sentence.Can you give me more 
explanation?
Thanks in advance.

Best Wishes!

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: Malgorzata Wierzbowska <wierzbom at tcd.ie>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Electron-phonon coupling
>Date: Sat, 22 Mar 2003 13:03:41 +0000
>
>
>Which version of the program and what pseudopotentials do you use?
>If this is ultrasoft pseudopotetial then do as follows:
>Edit the file phonon.F (or phonon.f90) in phlib (or PH).
>Go to the end and you see the place when elph=.true..
>Write "call dvanqq" as it is below and recompile the program.
>
>if (elph) then
>call dvanqq
>if (.not.trans) call elphon
>call elphsum
>endif
>
>If pseudo is normconserving and you have too big el-ph couplings
>(with good phonon spectra) probably it happens at phonon vectors
>which have small frequencies.
>What exactly are the numbers? It would help to check from which
>region at frequency axis it comes.
>Which q-points are particularly bad?
>
>Gosia
>
>
>
>ma Yanming wrote:
>
> > Dear Paolo,
> >
> > Thanks for your reply.I do choose q points using Monkhorst-Pack K
> > mesh. But I am still upset. I already increased the K mesh to 48 48 48
> > when I calculated the EP coupling. To test the performance in several
> > high symmetry q if (elph) then points, I still got the results for
> > phonon linewidth far away from the experimental data, despite I
> > obtained the good results for phonon. :-(
> > Any comments?
> >
> > Best Wishes!
> >
> > Yanming Ma
> >
> >
> >> > I have been puzzled by the calculation of the electron-phonon (EP)
> >> > coupling coefficient lambda using PWSCF
> >>
> >> me too...
> >>
> >> The calculation of the electron-phonon coupling coefficients
> >> is presently done using a simple but not-so-smart algorithm:
> >> for each phonon q one calculates \lambda(q), performing a
> >> (slowly convergent) sum over k of electronic states.
> >>
> >> > My question is how to choose the q points properly in the first BZ?
> >>
> >> choose a uniform grid (Monkhorst-Pack, for instance) and pick q-points
> >> in the irreducible BZ. Unless your \lambda(q) is strongly anisotropic
> >> (this is the case of MgB_2, for instance: most of the contribution to
> >> \lambda comes from a specific phonon branch), the convergence wrt
> >> the q-grid shouldn't be a big problem.
> >>
> >> > So My question is what is the criterion for the EP coupling
> >
> > convergency.
> >
> >>
> >> it is more or less the same criterion that is used to check for
> >> convergence in metals: you should try increasingly dense k-point
> >> grids and a range of gaussian broadenings for each grid. You should
> >> find a range of gaussian broadening and of k-point grids for which
> >> the value of \lambda(q) is reasonably constant. Unfortunately this
> >> usually happens with rather large grids.
> >>
> >> There is some ongoing work on a better algorithm for calculating
> >> electron-phonon coupling coefficients using tetrahedra.
> >>
> >> Paolo
> >> --
> >> Paolo Giannozzi e-mail: giannozz at nest.sns.it
> >> Scuola Normale Superiore Phone: +39/050509412
> >> Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
> >> I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > _________________________________________________________________
> > ??????????????? MSN Hotmail? http://www.hotmail.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum


_________________________________________________________________
??????????????? MSN Hotmail?  http://www.hotmail.com  



From yanming_ma at hotmail.com  Fri Mar 28 18:57:53 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Sat, 29 Mar 2003 01:57:53 +0800
Subject: [Pw_forum] Electron-phonon coupling
Message-ID: <F48w89kqZc38F6aXcBg00011682@hotmail.com>

Dear Gosia

Sorry for replying you so late. I'd already calculated the E_P coupling for 
most of possible q vectors to try to analyze the results. So It takes time. 
I use Norm-Conserving PPs. As what you said, for some q vectors with small 
phonon frequencies, the calculated E_P coupling is extremely large. I do 
not know why?

I use 16 16 16 Monkshort-Pack K mesh to generate q points for BCC Nb.
At q point (0 -0.0625 0.1875) the E_P coupling is worst. For q points as 
the following, the results are also bad
(0 -0.0625 0.4375)
(0 -0.125 0.5)
(0 -0.0625 0.3125)
(0 -0.125 0.375)
(0 -0.125 0.25)
(0 -0.1875 0.3125)
(-0.0625 -0.1875 0.25)
(-0.0625 -0.1875 0.375)
(-0.125 -0.1875 0.3125)  

So Can I just pick out these unusual q vectors and then make average over 
the left q points to get the E_P Coupling lambda. Or ...?

>It would help to check from which
>region at frequency axis it comes.

I do not quite understand the above sentence.Can you give me more 
explanation?
Thanks in advance.

Best Wishes!

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: Malgorzata Wierzbowska <wierzbom at tcd.ie>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Electron-phonon coupling
>Date: Sat, 22 Mar 2003 13:03:41 +0000
>
>
>Which version of the program and what pseudopotentials do you use?
>If this is ultrasoft pseudopotetial then do as follows:
>Edit the file phonon.F (or phonon.f90) in phlib (or PH).
>Go to the end and you see the place when elph=.true..
>Write "call dvanqq" as it is below and recompile the program.
>
>if (elph) then
>call dvanqq
>if (.not.trans) call elphon
>call elphsum
>endif
>
>If pseudo is normconserving and you have too big el-ph couplings
>(with good phonon spectra) probably it happens at phonon vectors
>which have small frequencies.
>What exactly are the numbers? It would help to check from which
>region at frequency axis it comes.
>Which q-points are particularly bad?
>
>Gosia
>
>
>
>ma Yanming wrote:
>
> > Dear Paolo,
> >
> > Thanks for your reply.I do choose q points using Monkhorst-Pack K
> > mesh. But I am still upset. I already increased the K mesh to 48 48 48
> > when I calculated the EP coupling. To test the performance in several
> > high symmetry q if (elph) then points, I still got the results for
> > phonon linewidth far away from the experimental data, despite I
> > obtained the good results for phonon. :-(
> > Any comments?
> >
> > Best Wishes!
> >
> > Yanming Ma
> >
> >
> >> > I have been puzzled by the calculation of the electron-phonon (EP)
> >> > coupling coefficient lambda using PWSCF
> >>
> >> me too...
> >>
> >> The calculation of the electron-phonon coupling coefficients
> >> is presently done using a simple but not-so-smart algorithm:
> >> for each phonon q one calculates \lambda(q), performing a
> >> (slowly convergent) sum over k of electronic states.
> >>
> >> > My question is how to choose the q points properly in the first BZ?
> >>
> >> choose a uniform grid (Monkhorst-Pack, for instance) and pick q-points
> >> in the irreducible BZ. Unless your \lambda(q) is strongly anisotropic
> >> (this is the case of MgB_2, for instance: most of the contribution to
> >> \lambda comes from a specific phonon branch), the convergence wrt
> >> the q-grid shouldn't be a big problem.
> >>
> >> > So My question is what is the criterion for the EP coupling
> >
> > convergency.
> >
> >>
> >> it is more or less the same criterion that is used to check for
> >> convergence in metals: you should try increasingly dense k-point
> >> grids and a range of gaussian broadenings for each grid. You should
> >> find a range of gaussian broadening and of k-point grids for which
> >> the value of \lambda(q) is reasonably constant. Unfortunately this
> >> usually happens with rather large grids.
> >>
> >> There is some ongoing work on a better algorithm for calculating
> >> electron-phonon coupling coefficients using tetrahedra.
> >>
> >> Paolo
> >> --
> >> Paolo Giannozzi e-mail: giannozz at nest.sns.it
> >> Scuola Normale Superiore Phone: +39/050509412
> >> Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
> >> I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > _________________________________________________________________
> > ??????????????? MSN Hotmail? http://www.hotmail.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum


_________________________________________________________________
??????????????? MSN Hotmail?  http://www.hotmail.com  



From wierzbom at tcd.ie  Fri Mar 28 20:07:48 2003
From: wierzbom at tcd.ie (Malgorzata Wierzbowska)
Date: Fri, 28 Mar 2003 19:07:48 +0000
Subject: [Pw_forum] Electron-phonon coupling
References: <F40WDJNxI5oAiTgr9v500013d82@hotmail.com>
Message-ID: <3E849D84.7070201@tcd.ie>



Dear Ma Yanming,

Find some of my results and look to attached files with Eliashberg function
calculated for Nb with norm conserving PP (KB) and ultrasoft (US).
Experimental total lambda is 1.04 or 1.22 (from refs in S.Y. Savrasov
PRB, vol 54, p. 16487 (1996)), calculated by Savrasov 1.26.

As you can see from attached files KB PP behaves correctly
but US gives too big total lambda. The reason is because
Eliashberg function, in case of US, doesn't fall down to zero for small
frequencies. Small frequencies are for phonon vectors close to Gamma point.
However for first sight we calculate different quantities we still can
make common
conclusions. You integrate only over k, leaving q-dependence (phonon).
I integrate over both k and q points, but with frequncy resolution (I
see the relations
between q-points and frequencies.).

The answer for the question whether you can just throw points is NO! It
is not so easy,
but we will get there. What I suggest is:
If you could write a file with q-points you calculated and corresponding
frequencies
and corresponding calculated el-ph couplings. And if you could send me
refs. to experimental
values which you refer. Maybe we will see that one needs to work a bit
more on generation of PP.
Especially concentrating attention to get gamma point very close to zero.

I am satisfied with the KB PP attached here (format for old version of
PWscf). And I was still
working on getting US PP better. But now I don't have enough computer
power to continue
because I lost an account in my previous place and here I work on a
different project.
Maybe you can generate better pseudos. If you decide to do this for US
PP, there is a parameter
called "rinner" in Vanderbilt's input. Phonons at gamma point are very
sensitive on that.

Good luck!
Gosia






ma Yanming wrote:

> Dear Gosia
>
> Sorry for replying you so late. I'd already calculated the E_P
> coupling for most of possible q vectors to try to analyze the results.
> So It takes time. I use Norm-Conserving PPs. As what you said, for
> some q vectors with small phonon frequencies, the calculated E_P
> coupling is extremely large. I do not know why?
>
> I use 16 16 16 Monkshort-Pack K mesh to generate q points for BCC Nb.
> At q point (0 -0.0625 0.1875) the E_P coupling is worst. For q points
> as the following, the results are also bad
> (0 -0.0625 0.4375)
> (0 -0.125 0.5)
> (0 -0.0625 0.3125)
> (0 -0.125 0.375)
> (0 -0.125 0.25)
> (0 -0.1875 0.3125)
> (-0.0625 -0.1875 0.25)
> (-0.0625 -0.1875 0.375)
> (-0.125 -0.1875 0.3125)
> So Can I just pick out these unusual q vectors and then make average
> over the left q points to get the E_P Coupling lambda. Or ...?

>
>> It would help to check from which
>> region at frequency axis it comes.
>
>
> I do not quite understand the above sentence.Can you give me more
> explanation?
> Thanks in advance. 

>
> Best Wishes!
>
> Yanming Ma PhD
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada.
> 100 Sussex
> K1A 0R6
>
>
>
>
>
>> From: Malgorzata Wierzbowska <wierzbom at tcd.ie>
>> Reply-To: pw_forum at pwscf.org
>> To: pw_forum at pwscf.org
>> Subject: Re: [Pw_forum] Electron-phonon coupling
>> Date: Sat, 22 Mar 2003 13:03:41 +0000
>>
>>
>> Which version of the program and what pseudopotentials do you use?
>> If this is ultrasoft pseudopotetial then do as follows:
>> Edit the file phonon.F (or phonon.f90) in phlib (or PH).
>> Go to the end and you see the place when elph=.true..
>> Write "call dvanqq" as it is below and recompile the program.
>>
>> if (elph) then
>> call dvanqq
>> if (.not.trans) call elphon
>> call elphsum
>> endif
>>
>> If pseudo is normconserving and you have too big el-ph couplings
>> (with good phonon spectra) probably it happens at phonon vectors
>> which have small frequencies.
>> What exactly are the numbers? It would help to check from which
>> region at frequency axis it comes.
>> Which q-points are particularly bad?
>>
>> Gosia
>>
>>
>>
>> ma Yanming wrote:
>>
>> > Dear Paolo,
>> >
>> > Thanks for your reply.I do choose q points using Monkhorst-Pack K
>> > mesh. But I am still upset. I already increased the K mesh to 48 48 48
>> > when I calculated the EP coupling. To test the performance in several
>> > high symmetry q if (elph) then points, I still got the results for
>> > phonon linewidth far away from the experimental data, despite I
>> > obtained the good results for phonon. :-(
>> > Any comments?
>> >
>> > Best Wishes!
>> >
>> > Yanming Ma
>> >
>> >
>> >> > I have been puzzled by the calculation of the electron-phonon (EP)
>> >> > coupling coefficient lambda using PWSCF
>> >>
>> >> me too...
>> >>
>> >> The calculation of the electron-phonon coupling coefficients
>> >> is presently done using a simple but not-so-smart algorithm:
>> >> for each phonon q one calculates \lambda(q), performing a
>> >> (slowly convergent) sum over k of electronic states.
>> >>
>> >> > My question is how to choose the q points properly in the first BZ?
>> >>
>> >> choose a uniform grid (Monkhorst-Pack, for instance) and pick
>> q-points
>> >> in the irreducible BZ. Unless your \lambda(q) is strongly anisotropic
>> >> (this is the case of MgB_2, for instance: most of the contribution to
>> >> \lambda comes from a specific phonon branch), the convergence wrt
>> >> the q-grid shouldn't be a big problem.
>> >>
>> >> > So My question is what is the criterion for the EP coupling
>> >
>> > convergency.
>> >
>> >>
>> >> it is more or less the same criterion that is used to check for
>> >> convergence in metals: you should try increasingly dense k-point
>> >> grids and a range of gaussian broadenings for each grid. You should
>> >> find a range of gaussian broadening and of k-point grids for which
>> >> the value of \lambda(q) is reasonably constant. Unfortunately this
>> >> usually happens with rather large grids.
>> >>
>> >> There is some ongoing work on a better algorithm for calculating
>> >> electron-phonon coupling coefficients using tetrahedra.
>> >>
>> >> Paolo
>> >> --
>> >> Paolo Giannozzi e-mail: giannozz at nest.sns.it
>> >> Scuola Normale Superiore Phone: +39/050509412
>> >> Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
>> >> I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
>> >>
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> > _________________________________________________________________
>> > ??????????????? MSN Hotmail? http://www.hotmail.com
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> _________________________________________________________________
> ??????????????? MSN Hotmail? http://www.hotmail.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


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From mpayami at seai.neda.net.ir  Fri Mar 28 21:43:43 2003
From: mpayami at seai.neda.net.ir (Mahmoud Payami)
Date: Sat, 29 Mar 2003 01:13:43 +0430
Subject: [Pw_forum] installation Error
References: <HMEEKEOLKNKPIBIMECKNAELJCAAA.hslee@phya.snu.ac.kr>
Message-ID: <001801c2f56a$dd6ad5e0$0601a8c0@ctpmseai>

Dear Paolo and Hosik,
Thank you very much for your helps. I have downloaded the fftw3
and installed. The location of the "libfftw3.a" file is "/usr/local/lib"
In "make.sys", I have changed the "-lfftw" to "/usr/local/lib/libfftw3.a".
(Some other "fft" also exists at "/opt/intel/mkl/tests/fftf/source" with
name "libtestfft32.a".)
I did "make pw" with these new settings and obtained the following results
 I have only brought the warnings):
=======================================
Comment 1 : In program unit POTINIT label 20 is not referenced
     title = title_
             ^
Warning 141 at (629:restart.f90) : Character string truncated to length 75
on as
signment
     crystal = crystal_
               ^
Warning 141 at (630:restart.f90) : Character string truncated to length 20
on as
signment
     atm(1:ntyp) = atom_label(1:ntyp)
                   ^
Warning 141 at (742:restart.f90) : Character strings truncated to length 3
on as
signment

  filpun = trim(prefix)//'.pun'
           ^
Warning 141 at (103:punch.f90) : Character string truncated to length 14 on
assi
gnment

Comment 2 : In program unit READVAN format 1300 is not used
Comment 2 : In program unit READVAN format 1200 is not used
Comment 2 : In program unit READVAN format 1100 is not used
Comment 2 : In program unit READVAN format 1000 is not used
Comment 2 : In program unit READVAN format 900 is not used
Comment 2 : In program unit READVAN format 800 is not used
Comment 2 : In program unit READVAN format 700 is not used
Comment 2 : In program unit READVAN format 600 is not used
Comment 2 : In program unit READVAN format 500 is not used
Comment 2 : In program unit READVAN format 400 is not used
Comment 2 : In program unit READVAN format 300 is not used
Comment 2 : In program unit READVAN format 200 is not used

   external subroutine SETLOCAL
     vltot (ir) = dreal (aux (ir) )
                  ^
Warning 39 at (40:setlocal.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95

   external subroutine SET_RHOC
     rhoneg = rhoneg + min (0.d0, dreal (aux (ir) ) )
                                  ^
Warning 39 at (90:set_rhoc.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
     rhoima = rhoima + abs (dimag (aux (ir) ) )
                            ^
Warning 39 at (91:set_rhoc.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
     rhorea = max (dreal (aux (ir) ), eps)
                   ^
Warning 39 at (92:set_rhoc.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
     rho_core(ir) = dreal (aux(ir))
                    ^
Warning 39 at (93:set_rhoc.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95

   external subroutine STRES_EWA
        rhostar = rhostar + zv (ityp (na) ) * DCMPLX (cos (arg), sin (arg))
                                              ^
Warning 39 at (120:stres_ewa.f90) : This intrinsic function is an extension
to s
tandard Fortran 95

   external subroutine STRES_KNL
                      dreal (conjg (evc (i, ibnd) ) * evc (i, ibnd) )
                      ^
Warning 39 at (56:stres_knl.f90) : This intrinsic function is an extension
to st
andard Fortran 95

   external subroutine STRES_LOC
        evloc = evloc + dreal (conjg (psic (nl (ng) ) ) * strf (ng, nt) ) &
                        ^
Warning 39 at (45:stres_loc.f90) : This intrinsic function is an extension
to st
andard Fortran 95
              sigmaloc(l, m) = sigmaloc(l, m) +
dreal( conjg( psic(nl(ng) ) ) &
                                                ^
Warning 39 at (61:stres_loc.f90) : This intrinsic function is an extension
to st
andard Fortran 95

   external subroutine STRES_US
Comment 1 : In program unit STRES_US label 100 is not referenced
                            dreal(conjg (becp (ikb,ibnd) ) * becp (jkb,
ibnd) )
                            ^
Warning 39 at (80:stres_us.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95

   external subroutine STRUC_FACT
              strf (ng, nt) = strf (ng, nt) + dcmplx (cos (arg), -sin (arg))
                                              ^
Warning 39 at (69:struct_fact.f90) : This intrinsic function is an extension
to
standard Fortran 95
        eigts1 (n1, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (82:struct_fact.f90) : This intrinsic function is an extension
to
standard Fortran 95
        eigts2 (n2, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (86:struct_fact.f90) : This intrinsic function is an extension
to
standard Fortran 95
        eigts3 (n3, na) = dcmplx (cos (arg), - sin (arg) )
                          ^
Warning 39 at (90:struct_fact.f90) : This intrinsic function is an extension
to
standard Fortran 95

   external subroutine SUM_BAND
                w1 * (dreal (psic (ir) ) **2 + dimag (psic (ir) ) **2)
                      ^
Warning 39 at (109:sum_band.f90) : This intrinsic function is an extension
to st
andard Fortran 95
                                               ^
Warning 39 at (109:sum_band.f90) : This intrinsic function is an extension
to st
andard Fortran 95
                            w1 * dreal(conjg(becp (ikb,
ibnd))*becp(ikb,ibnd))
                                 ^
Warning 39 at (132:sum_band.f90) : This intrinsic function is an extension
to st
andard Fortran 95
                               dreal(conjg(becp(ikb,ibnd))*becp(jkb,ibnd) )
                               ^
Warning 39 at (138:sum_band.f90) : This intrinsic function is an extension
to st
andard Fortran 95

   external subroutine INIT
Comment 2 : In program unit INIT format 1001 is not used
   external subroutine MOVE

302 format(x,3e12.8)
           ^
Warning 29 at (876:vcsubs.f90) : This form of edit descriptor is an
extension to
 standard Fortran 95

109 format(x,'at quench alpha = ',f7.4,' nstep = ',i4,/)
           ^
Warning 29 at (877:vcsubs.f90) : This form of edit descriptor is an
extension to
 standard Fortran 95
Comment 2 : In program unit MOVE format 1001 is not used
Comment 2 : In program unit MOVE format 109 is not used
Comment 2 : In program unit MOVE format 302 is not used
  avu = acu / dfloat (nzero)
              ^
Warning 39 at (761:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
  avk = ack / dfloat (nzero)
              ^
Warning 39 at (762:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
  avp = acp / dfloat (nzero)
              ^
Warning 39 at (763:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
  avpv = acpv / dfloat (nzero)
                ^
Warning 39 at (764:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
     tnew = dois / tres / dfloat (natot + 1) * avk / boltz
                          ^
Warning 39 at (769:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
     tnew = dois / tres / dfloat (natot - 1) * avk / boltz
                          ^
Warning 39 at (771:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
   external subroutine RANV

1999 format(x,//)
            ^
Warning 29 at (1075:vcsubs.f90) : This form of edit descriptor is an
extension t
o standard Fortran 95
Comment 2 : In program unit RANV format 1999 is not used
Comment 2 : In program unit RANV format 901 is not used
Comment 2 : In program unit RANV format 801 is not used
        p (1) = p (1) / dfloat (natom)
                        ^
Warning 39 at (995:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
        p (2) = p (2) / dfloat (natom)
                        ^
Warning 39 at (996:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
        p (3) = p (3) / dfloat (natom)
                        ^
Warning 39 at (997:vcsubs.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
     atemp = dois * ekint / tres / dfloat (natot - 1) / boltz
                                   ^
Warning 39 at (1021:vcsubs.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
        vmean (nt) = vmean (nt) / dfloat (natom)
                                  ^
Warning 39 at (1050:vcsubs.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
        rms (nt) = dsqrt ( (vx2 (nt) + vy2 (nt) + vz2 (nt) ) / dfloat ( &
                                                               ^
Warning 39 at (1051:vcsubs.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
        vx2 (nt) = dsqrt (vx2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1053:vcsubs.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
        vy2 (nt) = dsqrt (vy2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1054:vcsubs.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
        vz2 (nt) = dsqrt (vz2 (nt) / dfloat (natom) )
                                     ^
Warning 39 at (1055:vcsubs.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95
   external subroutine SIGP
   external subroutine UPDG

  parameter (pi = 3.141592653589793e0, twopi = 2.0e0 * pi)
                  ^
Warning 101 at (1256:vcsubs.f90) : Constant truncated -- precision too great
   external subroutine SETG
   external function RAN3

   external subroutine WFCINIT
                 evc (ig, ibnd) = dcmplx (rr * cos (arg), rr * sin (arg) ) &
                                  ^
Warning 39 at (92:wfcinit.f90) : This intrinsic function is an extension to
stan
dard Fortran 95
              evc (ig, ibnd) = dcmplx (rr * cos (arg), rr * sin (arg) ) &
                               ^
Warning 39 at (104:wfcinit.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95

   external subroutine WRITE_NS
                        m2,(dreal(vet(m1,m2)),m1=1,5)
                            ^
Warning 39 at (44:write_ns.f90) : This intrinsic function is an extension to
sta
ndard Fortran 95

cft_3.o: In function `cft_3_':
cft_3.o(.text+0xe4): undefined reference to `fftw3d_f77_create_plan_'
cft_3.o(.text+0x10d): undefined reference to `fftwnd_f77_one_'
cft_fftw.o: In function `cft_1_':
cft_fftw.o(.text+0x5d): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x80): undefined reference to `fftw_f77_'
cft_fftw.o: In function `cft_1s_':
cft_fftw.o(.text+0x167): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x186): undefined reference to `fftw_f77_'
cft_fftw.o: In function `cft_2_':
cft_fftw.o(.text+0x2f1): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x328): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x355): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x3b2): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x458): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x4b1): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x4f0): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x527): undefined reference to `fftw_f77_'
cft_fftw.o: In function `cft_2s_':
cft_fftw.o(.text+0x6bc): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x6f4): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x721): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x78c): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x829): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x89d): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x8dc): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x914): undefined reference to `fftw_f77_'
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/mahmoud/PWSCF/PW_root/PW'
make: *** [pw] Error 2
[mahmoud at localhost PW_root]$
plan" -D"FFTW_F77=fftw_f77" -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan" -c
l,
Unmatched ".
[mahmoud at localhost PW_root]$ ./intel.pcl -c stres_hub.f90
./intel.pcl: Command not found.
[mahmoud at localhost PW_root]$
============================================

I do not understand the "underscore" story. Would anybody write the exact
syntax which should be changed in "make.sys" file.

With best regards,
Mahmoud Payami



From eyvaz_isaev at yahoo.com  Sat Mar 29 21:03:40 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 29 Mar 2003 12:03:40 -0800 (PST)
Subject: [Pw_forum] installation Error
In-Reply-To: <001801c2f56a$dd6ad5e0$0601a8c0@ctpmseai>
Message-ID: <20030329200340.52755.qmail@web80407.mail.yahoo.com>

Dear Mahmoud,

The "-w" flag should be added to compiler options
(FFLAGS) in order to avoid warning messages. What
concerns underscores, you can try add the

-DADD_BLAS_ONE_UNDERSCORE

flag to CPPFLAGS. Besides, your FFTW library should be
linked before the MKL-one.

Hope it works.

Regards,
Eyvaz Isaev
Theoretical Physics Department
Moscow Steel and Alloys Institute

--- Mahmoud Payami <mpayami at seai.neda.net.ir> wrote:
> Dear Paolo and Hosik,
> Thank you very much for your helps. I have
> downloaded the fftw3
> and installed. The location of the "libfftw3.a" file
> is "/usr/local/lib"
> In "make.sys", I have changed the "-lfftw" to
> "/usr/local/lib/libfftw3.a".
> (Some other "fft" also exists at
> "/opt/intel/mkl/tests/fftf/source" with
> name "libtestfft32.a".)
> I did "make pw" with these new settings and obtained
> the following results
>  I have only brought the warnings):
> =======================================
> Comment 1 : In program unit POTINIT label 20 is not
> referenced
>      title = title_
>              ^
> Warning 141 at (629:restart.f90) : Character string
> truncated to length 75
> on as
> signment
>      crystal = crystal_
>                ^
> Warning 141 at (630:restart.f90) : Character string
> truncated to length 20
> on as
> signment
>      atm(1:ntyp) = atom_label(1:ntyp)
>                    ^
> Warning 141 at (742:restart.f90) : Character strings
> truncated to length 3
> on as
> signment
> 
>   filpun = trim(prefix)//'.pun'
>            ^
> Warning 141 at (103:punch.f90) : Character string
> truncated to length 14 on
> assi
> gnment
> 
> Comment 2 : In program unit READVAN format 1300 is
> not used
> Comment 2 : In program unit READVAN format 1200 is
> not used
> Comment 2 : In program unit READVAN format 1100 is
> not used
> Comment 2 : In program unit READVAN format 1000 is
> not used
> Comment 2 : In program unit READVAN format 900 is
> not used
> Comment 2 : In program unit READVAN format 800 is
> not used
> Comment 2 : In program unit READVAN format 700 is
> not used
> Comment 2 : In program unit READVAN format 600 is
> not used
> Comment 2 : In program unit READVAN format 500 is
> not used
> Comment 2 : In program unit READVAN format 400 is
> not used
> Comment 2 : In program unit READVAN format 300 is
> not used
> Comment 2 : In program unit READVAN format 200 is
> not used
> 
>    external subroutine SETLOCAL
>      vltot (ir) = dreal (aux (ir) )
>                   ^
> Warning 39 at (40:setlocal.f90) : This intrinsic
> function is an extension to
> sta
> ndard Fortran 95
> 
>    external subroutine SET_RHOC
>      rhoneg = rhoneg + min (0.d0, dreal (aux (ir) )
> )
>                                   ^
> Warning 39 at (90:set_rhoc.f90) : This intrinsic
> function is an extension to
> sta
> ndard Fortran 95
>      rhoima = rhoima + abs (dimag (aux (ir) ) )
>                             ^
> Warning 39 at (91:set_rhoc.f90) : This intrinsic
> function is an extension to
> sta
> ndard Fortran 95
>      rhorea = max (dreal (aux (ir) ), eps)
>                    ^
> Warning 39 at (92:set_rhoc.f90) : This intrinsic
> function is an extension to
> sta
> ndard Fortran 95
>      rho_core(ir) = dreal (aux(ir))
>                     ^
> Warning 39 at (93:set_rhoc.f90) : This intrinsic
> function is an extension to
> sta
> ndard Fortran 95
> 
>    external subroutine STRES_EWA
>         rhostar = rhostar + zv (ityp (na) ) * DCMPLX
> (cos (arg), sin (arg))
>                                               ^
> Warning 39 at (120:stres_ewa.f90) : This intrinsic
> function is an extension
> to s
> tandard Fortran 95
> 
>    external subroutine STRES_KNL
>                       dreal (conjg (evc (i, ibnd) )
> * evc (i, ibnd) )
>                       ^
> Warning 39 at (56:stres_knl.f90) : This intrinsic
> function is an extension
> to st
> andard Fortran 95
> 
>    external subroutine STRES_LOC
>         evloc = evloc + dreal (conjg (psic (nl (ng)
> ) ) * strf (ng, nt) ) &
>                         ^
> Warning 39 at (45:stres_loc.f90) : This intrinsic
> function is an extension
> to st
> andard Fortran 95
>               sigmaloc(l, m) = sigmaloc(l, m) +
> dreal( conjg( psic(nl(ng) ) ) &
>                                                 ^
> Warning 39 at (61:stres_loc.f90) : This intrinsic
> function is an extension
> to st
> andard Fortran 95
> 
>    external subroutine STRES_US
> Comment 1 : In program unit STRES_US label 100 is
> not referenced
>                             dreal(conjg (becp
> (ikb,ibnd) ) * becp (jkb,
> ibnd) )
>                             ^
> Warning 39 at (80:stres_us.f90) : This intrinsic
> function is an extension to
> sta
> ndard Fortran 95
> 
>    external subroutine STRUC_FACT
>               strf (ng, nt) = strf (ng, nt) + dcmplx
> (cos (arg), -sin (arg))
>                                               ^
> Warning 39 at (69:struct_fact.f90) : This intrinsic
> function is an extension
> to
> standard Fortran 95
>         eigts1 (n1, na) = dcmplx (cos (arg), - sin
> (arg) )
>                           ^
> Warning 39 at (82:struct_fact.f90) : This intrinsic
> function is an extension
> to
> standard Fortran 95
>         eigts2 (n2, na) = dcmplx (cos (arg), - sin
> (arg) )
>                           ^
> Warning 39 at (86:struct_fact.f90) : This intrinsic
> function is an extension
> to
> standard Fortran 95
>         eigts3 (n3, na) = dcmplx (cos (arg), - sin
> (arg) )
>                           ^
> Warning 39 at (90:struct_fact.f90) : This intrinsic
> function is an extension
> to
> standard Fortran 95
> 
>    external subroutine SUM_BAND
>                 w1 * (dreal (psic (ir) ) **2 + dimag
> (psic (ir) ) **2)
>                       ^
> Warning 39 at (109:sum_band.f90) : This intrinsic
> function is an extension
> to st
> andard Fortran 95
>                                                ^
> Warning 39 at (109:sum_band.f90) : This intrinsic
> function is an extension
> to st
> andard Fortran 95
>                             w1 * dreal(conjg(becp
> (ikb,
> ibnd))*becp(ikb,ibnd))
>                                  ^
> Warning 39 at (132:sum_band.f90) : This intrinsic
> function is an extension
> to st
> andard Fortran 95
>                               
> dreal(conjg(becp(ikb,ibnd))*becp(jkb,ibnd) )
> 
=== message truncated ===


__________________________________________________
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From eyvaz_isaev at yahoo.com  Sun Mar 30 09:34:16 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 29 Mar 2003 23:34:16 -0800 (PST)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <3E849D84.7070201@tcd.ie>
Message-ID: <20030330073416.98704.qmail@web80402.mail.yahoo.com>

Dear all,

Now I am  trying to calculate the electron-phonon
coupling constant. According to the 7-th example the
code is able to calculate the EPC constant for an
arbitrary  k-point in the BZ (\lambda_{nk}).  I
followed this example and now I am calculating
\lambda_{nk} for a number of k-points in the 1/48 part
of the IBZ for FCC lattice (k-points are vertex of
small tetrahedra). Then I am going to integrate
\lambda_{nk} using the tetrahedron method.

So, I would like to ask you is this procedure correct?
If no, what should be done for this kind of
calculations?

Regards,
Eyvaz.  

    
--- Malgorzata Wierzbowska <wierzbom at tcd.ie> wrote:
> 
> 
> Dear Ma Yanming,
> 
> Find some of my results and look to attached files
> with Eliashberg function
> calculated for Nb with norm conserving PP (KB) and
> ultrasoft (US).
> Experimental total lambda is 1.04 or 1.22 (from refs
> in S.Y. Savrasov
> PRB, vol 54, p. 16487 (1996)), calculated by
> Savrasov 1.26.
> 
> As you can see from attached files KB PP behaves
> correctly
> but US gives too big total lambda. The reason is
> because
> Eliashberg function, in case of US, doesn't fall
> down to zero for small
> frequencies. Small frequencies are for phonon
> vectors close to Gamma point.
> However for first sight we calculate different
> quantities we still can
> make common
> conclusions. You integrate only over k, leaving
> q-dependence (phonon).
> I integrate over both k and q points, but with
> frequncy resolution (I
> see the relations
> between q-points and frequencies.).
> 
> The answer for the question whether you can just
> throw points is NO! It
> is not so easy,
> but we will get there. What I suggest is:
> If you could write a file with q-points you
> calculated and corresponding
> frequencies
> and corresponding calculated el-ph couplings. And if
> you could send me
> refs. to experimental
> values which you refer. Maybe we will see that one
> needs to work a bit
> more on generation of PP.
> Especially concentrating attention to get gamma
> point very close to zero.
> 
> I am satisfied with the KB PP attached here (format
> for old version of
> PWscf). And I was still
> working on getting US PP better. But now I don't
> have enough computer
> power to continue
> because I lost an account in my previous place and
> here I work on a
> different project.
> Maybe you can generate better pseudos. If you decide
> to do this for US
> PP, there is a parameter
> called "rinner" in Vanderbilt's input. Phonons at
> gamma point are very
> sensitive on that.
> 
> Good luck!
> Gosia
> 
> 
> 
> 
> 
> 
> ma Yanming wrote:
> 
> > Dear Gosia
> >
> > Sorry for replying you so late. I'd already
> calculated the E_P
> > coupling for most of possible q vectors to try to
> analyze the results.
> > So It takes time. I use Norm-Conserving PPs. As
> what you said, for
> > some q vectors with small phonon frequencies, the
> calculated E_P
> > coupling is extremely large. I do not know why?
> >
> > I use 16 16 16 Monkshort-Pack K mesh to generate q
> points for BCC Nb.
> > At q point (0 -0.0625 0.1875) the E_P coupling is
> worst. For q points
> > as the following, the results are also bad
> > (0 -0.0625 0.4375)
> > (0 -0.125 0.5)
> > (0 -0.0625 0.3125)
> > (0 -0.125 0.375)
> > (0 -0.125 0.25)
> > (0 -0.1875 0.3125)
> > (-0.0625 -0.1875 0.25)
> > (-0.0625 -0.1875 0.375)
> > (-0.125 -0.1875 0.3125)
> > So Can I just pick out these unusual q vectors and
> then make average
> > over the left q points to get the E_P Coupling
> lambda. Or ...?
> 
> >
> >> It would help to check from which
> >> region at frequency axis it comes.
> >
> >
> > I do not quite understand the above sentence.Can
> you give me more
> > explanation?
> > Thanks in advance. 
> 
> >
> > Best Wishes!
> >
> > Yanming Ma PhD
> > Steacie Institute for Molecular Sciences,
> > National Research Councils of Canada.
> > 100 Sussex
> > K1A 0R6
> >
> >
> >
> >
> >
> >> From: Malgorzata Wierzbowska <wierzbom at tcd.ie>
> >> Reply-To: pw_forum at pwscf.org
> >> To: pw_forum at pwscf.org
> >> Subject: Re: [Pw_forum] Electron-phonon coupling
> >> Date: Sat, 22 Mar 2003 13:03:41 +0000
> >>
> >>
> >> Which version of the program and what
> pseudopotentials do you use?
> >> If this is ultrasoft pseudopotetial then do as
> follows:
> >> Edit the file phonon.F (or phonon.f90) in phlib
> (or PH).
> >> Go to the end and you see the place when
> elph=.true..
> >> Write "call dvanqq" as it is below and recompile
> the program.
> >>
> >> if (elph) then
> >> call dvanqq
> >> if (.not.trans) call elphon
> >> call elphsum
> >> endif
> >>
> >> If pseudo is normconserving and you have too big
> el-ph couplings
> >> (with good phonon spectra) probably it happens at
> phonon vectors
> >> which have small frequencies.
> >> What exactly are the numbers? It would help to
> check from which
> >> region at frequency axis it comes.
> >> Which q-points are particularly bad?
> >>
> >> Gosia
> >>
> >>
> >>
> >> ma Yanming wrote:
> >>
> >> > Dear Paolo,
> >> >
> >> > Thanks for your reply.I do choose q points
> using Monkhorst-Pack K
> >> > mesh. But I am still upset. I already increased
> the K mesh to 48 48 48
> >> > when I calculated the EP coupling. To test the
> performance in several
> >> > high symmetry q if (elph) then points, I still
> got the results for
> >> > phonon linewidth far away from the experimental
> data, despite I
> >> > obtained the good results for phonon. :-(
> >> > Any comments?
> >> >
> >> > Best Wishes!
> >> >
> >> > Yanming Ma
> >> >
> >> >
> >> >> > I have been puzzled by the calculation of
> the electron-phonon (EP)
> >> >> > coupling coefficient lambda using PWSCF
> >> >>
> >> >> me too...
> >> >>
> >> >> The calculation of the electron-phonon
> coupling coefficients
> >> >> is presently done using a simple but
> not-so-smart algorithm:
> >> >> for each phonon q one calculates \lambda(q),
> performing a
> >> >> (slowly convergent) sum over k of electronic
> states.
> 
=== message truncated ===> 
>                     freq au                freq. THz
>                  a2F(freq)
> 
>             1  1.0198717373890380E-003  
> 3.355202476562948         2.237529515947500
>             2  1.0596152121671143E-003  
> 3.485951667970094         1.499468581009689
>             3  1.0993586869451901E-003  
> 3.616700859377241         1.350706089637660
>             4  1.1391021617232664E-003  
> 3.747450050784387         1.787859730300818
>             5  1.1788456365013427E-003  
> 3.878199242191533         1.633521655247258
>             6  1.2185891112794187E-003  
> 4.008948433598680         2.422545868169372
>             7  1.2583325860574948E-003  
> 4.139697625005826         3.181579657060079
>             8  1.2980760608355710E-003  
> 4.270446816412972         4.775643794216762
>             9  1.3378195356136473E-003  
> 4.401196007820118         3.455151971299109
>            10  1.3775630103917234E-003  
> 4.531945199227264         3.660159841903176
>            11  1.4173064851697994E-003  
> 4.662694390634410         3.331080505617703
>            12  1.4570499599478756E-003  
> 4.793443582041556         2.385202990990981
>            13  1.4967934347259517E-003  
> 4.924192773448703         1.500343357387741
>            14  1.5365369095040275E-003  
> 5.054941964855849         1.361790472536797
>            15  1.5762803842821040E-003  
> 5.185691156262996         1.169814309637568
>            16  1.6160238590601801E-003  
> 5.316440347670142        0.9833931057291112
>            17  1.6557673338382564E-003  
> 5.447189539077288        0.9990683722507322
>            18  1.6955108086163322E-003  
> 5.577938730484434         1.020410393873696
>            19  1.7352542833944085E-003  
> 5.708687921891580         1.048469785644035
>            20  1.7749977581724847E-003  
> 5.839437113298726         2.040019807863810
>            21  1.8147412329505608E-003  
> 5.970186304705873         3.944271859907947
>            22  1.8544847077286368E-003  
> 6.100935496113019         3.898784584719331
>            23  1.8942281825067131E-003  
> 6.231684687520165         2.593718329665633
>            24  1.9339716572847889E-003  
> 6.362433878927312         1.059836321559148
>            25  1.9737151320628655E-003  
> 6.493183070334458        0.3946383516817085
>            26  2.0134586068409415E-003  
> 6.623932261741603        0.2963668772225613
>            27  2.0532020816190180E-003  
> 6.754681453148750        0.1797051121084532
>            28  2.0929455563970940E-003  
> 6.885430644555897        8.5976271291996138E-002
>            29  2.1326890311751696E-003  
> 7.016179835963042        6.8222080457730936E-002
>            30  2.1724325059532461E-003  
> 7.146929027370189        0.0000000000000000E+000
> 
>                Total lambda 2.98
> 
> 
> > 
>                     freq au                freq. THz
>                  a2F(freq)
> 
>             1  1.2438515240158456E-004 
> 0.4092057423356754        2.8869733143880708E-002
>             2  1.7315545720475367E-004 
> 0.5696516508351509        2.3385781074569358E-002
>             3  2.2192576200792278E-004 
> 0.7300975593346266        3.1993707502021920E-002
>             4  2.7069606681109186E-004 
> 0.8905434678341022        3.5713934152708573E-002
>             5  3.1946637161426099E-004  
> 1.050989376333578        6.1944858809984709E-002
>             6  3.6823667641743008E-004  
> 1.211435284833054        5.2590079578703453E-002
>             7  4.1700698122059920E-004  
> 1.371881193332529        7.4231431621878619E-002
>             8  4.6577728602376833E-004  
> 1.532327101832005        9.1897992378171267E-002
>             9  5.1454759082693746E-004  
> 1.692773010331480        9.6819575939830322E-002
>            10  5.6331789563010650E-004  
> 1.853218918830956        0.1076133627499602
>            11  6.1208820043327572E-004  
> 2.013664827330432        0.1174886803214625
>            12  6.6085850523644476E-004  
> 2.174110735829907        0.1334868819605516
>            13  7.0962881003961398E-004  
> 2.334556644329383        0.1172762277885431
>            14  7.5839911484278293E-004  
> 2.495002552828858        0.1601624697992450
>            15  8.0716941964595197E-004  
> 2.655448461328334        0.1496093643983267
>            16  8.5593972444912119E-004  
> 2.815894369827810        0.1926870865091957
>            17  9.0471002925229040E-004  
> 2.976340278327286        0.2265583611652895
>            18  9.5348033405545944E-004  
> 3.136786186826761        0.2342125536731038
>            19  1.0022506388586285E-003  
> 3.297232095326236        0.2536025477932173
>            20  1.0510209436617977E-003  
> 3.457678003825713        0.2969967638092281
>            21  1.0997912484649668E-003  
> 3.618123912325188        0.3988061602289276
>            22  1.1485615532681359E-003  
> 3.778569820824664        0.7690110504535764
>            23  1.1973318580713050E-003  
> 3.939015729324139        0.8837328494542188
>            24  1.2461021628744742E-003  
> 4.099461637823615         1.071354565294684
>            25  1.2948724676776433E-003  
> 4.259907546323091        0.7903395888522454
>            26  1.3436427724808127E-003  
> 4.420353454822566        0.5783290412553221
>            27  1.3924130772839816E-003  
> 4.580799363322042        0.5451969602494918
>            28  1.4411833820871505E-003  
> 4.741245271821517        0.6573407717215089
>            29  1.4899536868903196E-003  
> 4.901691180320993        0.4927796721997354
>            30  1.5387239916934887E-003  
> 5.062137088820468        0.4898505017287321
>            31  1.5874942964966579E-003  
> 5.222582997319944        0.4815007364165790
>            32  1.6362646012998272E-003  
> 5.383028905819420        0.4951156582318729
>            33  1.6850349061029959E-003  
> 5.543474814318896        0.6488168419863590
>            34  1.7338052109061652E-003  
> 5.703920722818371        0.9696502950376715
>            35  1.7825755157093339E-003  
> 5.864366631317846        0.9959555280125480
>            36  1.8313458205125034E-003  
> 6.024812539817323         1.016992835820577
>            37  1.8801161253156726E-003  
> 6.185258448316798        0.4001474208086026
>            38  1.9288864301188418E-003  
> 6.345704356816274        0.1898949853003984
>            39  1.9776567349220107E-003  
> 6.506150265315750        9.8287516753835096E-002
>            40  2.0264270397251796E-003  
> 6.666596173815225        0.0000000000000000E+000
> 
>            total lambda 1.178
> 
> 
> 
> > PZ                                                
> 'Nb' 5.0  2  2  3 .F.   0 .T.  ! **  41.0  Niobio
> transformed from BHS 
>  2.410000 0.820000 3.741900 -2.741900
>     0.830000    1.690000    2.010000
>   -0.721060000000000E+01  -0.373700000000000E+00 
> -0.185600000000000E+00
>    0.776000000000000E-01   0.762000000000000E-01  
> 0.198000000000000E-01
>     0.680000    1.030000    1.350000
>   -0.660260000000000E+01  -0.864000000000000E+00 
> -0.545200000000000E+00
>    0.161000000000000E-01   0.149000000000000E-01  
> 0.212000000000000E-01
>     3.620000    4.740000    5.570000
>   -0.238090000000000E+01   0.260200000000000E+00  
> 0.288000000000000E-01
>   -0.238000000000000E-01  -0.757000000000000E-01 
> -0.479000000000000E-01
>  41.00  -4.00000   0.06250  189    3
>  Wavefunction 5s
>     0  2.00
>   0.26558108E-04  0.28270959E-04  0.30094279E-04 
> 0.32035194E-04
>   0.34101287E-04  0.36300632E-04  0.38641823E-04 
> 0.41134008E-04
>   0.43786926E-04  0.46610943E-04  0.49617094E-04 
> 0.52817125E-04
>   0.56223542E-04  0.59849655E-04  0.63709632E-04 
> 0.67818559E-04
>   0.72192490E-04  0.76848517E-04  0.81804835E-04 
> 0.87080810E-04
>   0.92697060E-04  0.98675532E-04  0.10503959E-03 
> 0.11181409E-03
>   0.11902552E-03  0.12670206E-03  0.13487370E-03 
> 0.14357238E-03
>   0.15283209E-03  0.16268902E-03  0.17318169E-03 
> 0.18435110E-03
>   0.19624091E-03  0.20889758E-03  0.22237058E-03 
> 0.23671257E-03
>   0.25197961E-03  0.26823136E-03  0.28553136E-03 
> 0.30394722E-03
>   0.32355095E-03  0.34441917E-03  0.36663348E-03 
> 0.39028073E-03
>   0.41545339E-03  0.44224990E-03  0.47077506E-03 
> 0.50114045E-03
>   0.53346486E-03  0.56787476E-03  0.60450480E-03 
> 0.64349837E-03
>   0.68500811E-03  0.72919658E-03  0.77623687E-03 
> 0.82631328E-03
>   0.87962213E-03  0.93637243E-03  0.99678685E-03 
> 0.10611025E-02
>   0.11295721E-02  0.12024646E-02  0.12800668E-02 
> 0.13626842E-02
>   0.14506424E-02  0.15442884E-02  0.16439921E-02 
> 0.17501479E-02
>   0.18631765E-02  0.19835265E-02  0.21116766E-02 
> 0.22481379E-02
>   0.23934558E-02  0.25482131E-02  0.27130324E-02 
> 0.28885793E-02
>   0.30755660E-02  0.32747545E-02  0.34869613E-02 
> 0.37130613E-02
>   0.39539934E-02  0.42107658E-02  0.44844624E-02 
> 0.47762501E-02
>   0.50873863E-02  0.54192285E-02  0.57732446E-02 
> 0.61510242E-02
>   0.65542930E-02  0.69849276E-02  0.74449743E-02 
> 0.79366695E-02
>   0.84624643E-02  0.90250533E-02  0.96274074E-02 
> 0.10272813E-01
>   0.10964920E-01  0.11707793E-01  0.12505979E-01 
> 0.13364582E-01
>   0.14289356E-01  0.15286815E-01  0.16364359E-01 
> 0.17530436E-01
>   0.18794730E-01  0.20168383E-01  0.21664278E-01 
> 0.23297367E-01
>   0.25085075E-01  0.27047797E-01  0.29209494E-01 
> 0.31598425E-01
>   0.34248048E-01  0.37198109E-01  0.40495979E-01 
> 0.44198285E-01
>   0.48372884E-01  0.53101244E-01  0.58481297E-01 
> 0.64630783E-01
>   0.71691119E-01  0.79831726E-01  0.89254641E-01 
> 0.10019903E+00
>   0.11294490E+00  0.12781473E+00  0.14517091E+00 
> 0.16540587E+00
>   0.18892001E+00  0.21608170E+00  0.24716264E+00 
> 0.28224441E+00
>   0.32109894E+00  0.36305988E+00  0.40692163E+00 
> 0.45091914E+00
>   0.49283953E+00  0.53027893E+00  0.56099250E+00 
> 0.58322637E+00
>   0.59591709E+00  0.59871013E+00  0.59183987E+00 
> 0.57596317E+00
>   0.55202083E+00  0.52114959E+00  0.48462794E+00 
> 0.44383131E+00
>   0.40018329E+00  0.35510151E+00  0.30994084E+00 
> 0.26593959E+00
>   0.22417154E+00  0.18550756E+00  0.15058983E+00 
> 0.11982118E+00
>   0.93370566E-01  0.71193969E-01  0.53068182E-01 
> 0.38633497E-01
>   0.27440353E-01  0.18994996E-01  0.12799866E-01 
> 0.83857028E-02
>   0.53338812E-02  0.32889959E-02  0.19627937E-02 
> 0.11316214E-02
>   0.62882186E-03  0.33603430E-03  0.17237553E-03 
> 0.84683462E-04
>   0.39729852E-04  0.17746346E-04  0.75224748E-05 
> 0.30155030E-05
>   0.11389082E-05  0.40366301E-06  0.13369256E-06 
> 0.41189222E-07
>   0.11748275E-07  0.30861089E-08  0.74291650E-09 
> 0.16221986E-09
>   0.31184030E-10  0.00000000E+00  0.00000000E+00 
> 0.00000000E+00
>   0.00000000E+00
>  Wavefunction 5p
>     1  0.00
>   0.80423491E-08  0.91131754E-08  0.10326581E-07 
> 0.11701549E-07
>   0.13259602E-07  0.15025108E-07  0.17025690E-07 
> 0.19292649E-07
>   0.21861451E-07  0.24772288E-07  0.28070700E-07 
> 0.31808294E-07
>   0.36043545E-07  0.40842718E-07  0.46280897E-07 
> 0.52443165E-07
>   0.59425936E-07  0.67338458E-07  0.76304528E-07 
> 0.86464423E-07
>   0.97977103E-07  0.11102269E-06  0.12580529E-06 
> 0.14255618E-06
>   0.16153745E-06  0.18304606E-06  0.20741853E-06 
> 0.23503618E-06
>   0.26633112E-06  0.30179296E-06  0.34197654E-06 
> 0.38751055E-06
>   0.43910741E-06  0.49757438E-06  0.56382622E-06 
> 0.63889950E-06
>   0.72396880E-06  0.82036511E-06  0.92959661E-06 
> 0.10533724E-05
>   0.11936289E-05  0.13525608E-05  0.15326546E-05 
> 0.17367282E-05
>   0.19679746E-05  0.22300118E-05  0.25269399E-05 
> 0.28634049E-05
>   0.32446712E-05  0.36767046E-05  0.41662652E-05 
> 0.47210133E-05
>   0.53496293E-05  0.60619498E-05  0.68691213E-05 
> 0.77837749E-05
>   0.88202239E-05  0.99946882E-05  0.11325548E-04 
> 0.12833632E-04
>   0.14542543E-04  0.16479030E-04  0.18673403E-04 
> 0.21160012E-04
>   0.23977786E-04  0.27170839E-04  0.30789166E-04 
> 0.34889427E-04
>   0.39535836E-04  0.44801168E-04  0.50767906E-04 
> 0.57529536E-04
>   0.65192018E-04  0.73875454E-04  0.83715984E-04 
> 0.94867930E-04
>   0.10750623E-03  0.12182922E-03  0.13806176E-03 
> 0.15645879E-03
>   0.17730942E-03  0.20094148E-03  0.22772679E-03 
> 0.25808712E-03
>   0.29250090E-03  0.33151098E-03  0.37573338E-03 
> 0.42586727E-03
>   0.48270641E-03  0.54715211E-03  0.62022814E-03 
> 0.70309766E-03
>   0.79708271E-03  0.90368648E-03  0.10246188E-02 
> 0.11618257E-02
>   0.13175229E-02  0.14942348E-02  0.16948397E-02 
> 0.19226214E-02
>   0.21813295E-02  0.24752495E-02  0.28092839E-02 
> 0.31890472E-02
>   0.36209773E-02  0.41124651E-02  0.46720082E-02 
> 0.53093911E-02
>   0.60358981E-02  0.68645666E-02  0.78104858E-02 
> 0.88911540E-02
>   0.10126902E-01  0.11541398E-01  0.13162250E-01 
> 0.15021723E-01
>   0.17157585E-01  0.19614118E-01  0.22443298E-01 
> 0.25706184E-01
>   0.29474520E-01  0.33832571E-01  0.38879185E-01 
> 0.44730046E-01
>   0.51520032E-01  0.59405487E-01  0.68566075E-01 
> 0.79205661E-01
>   0.91551344E-01  0.10584939E+00  0.12235633E+00 
> 0.14132302E+00
>   0.16296880E+00  0.18744332E+00  0.21477410E+00 
> 0.24480202E+00
>   0.27711315E+00  0.31098503E+00  0.34537397E+00 
> 0.37896943E+00
>   0.41032452E+00  0.43803812E+00  0.46093204E+00 
> 0.47816152E+00
>   0.48923152E+00  0.49394180E+00  0.49231313E+00 
> 0.48453536E+00
>   0.47094573E+00  0.45202351E+00  0.42838471E+00 
> 0.40076901E+00
>   0.37001725E+00  0.33704027E+00  0.30278093E+00 
> 0.26817164E+00
>   0.23409069E+00  0.20132254E+00  0.17052492E+00 
> 0.14220639E+00
>   0.11671571E+00  0.94243430E-01  0.74834207E-01 
> 0.58407430E-01
> 
=== message truncated ===


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From wierzbom at tcd.ie  Sun Mar 30 11:37:39 2003
From: wierzbom at tcd.ie (Malgorzata Wierzbowska)
Date: Sun, 30 Mar 2003 10:37:39 +0100
Subject: [Pw_forum] Electron-phonon coupling
References: <20030330073416.98704.qmail@web80402.mail.yahoo.com>
Message-ID: <3E86BAE3.5010400@tcd.ie>

No, it is not not correct. Look to the definition of el-ph
in one of Savrasov's papers and you will see that that there is
double delta on Fermi surface. You can split the integration over
phonon vectors (q-points) and over electron momentum (k-points)
if you first  integrate over phonons and later over electrons.
Not the other way around. Just because there is delta_k+q delta_k .

You try to integrate delta_k * delta_q  or delta_k+q * delta_q
if I understand correctly your e-mail.
If you start from the integration over k first then at q=0 you meet
the problem of delta_k*delta_k+0 which is mathematically not defined.

Gosia


Eyvaz Isaev wrote:

>Dear all,
>
>Now I am  trying to calculate the electron-phonon
>coupling constant. According to the 7-th example the
>code is able to calculate the EPC constant for an
>arbitrary  k-point in the BZ (\lambda_{nk}).  I
>followed this example and now I am calculating
>\lambda_{nk} for a number of k-points in the 1/48 part
>of the IBZ for FCC lattice (k-points are vertex of
>small tetrahedra). Then I am going to integrate
>\lambda_{nk} using the tetrahedron method.
>
>So, I would like to ask you is this procedure correct?
>If no, what should be done for this kind of
>calculations?
>
>Regards,
>Eyvaz.  
>
>    
>--- Malgorzata Wierzbowska <wierzbom at tcd.ie> wrote:
>
>>
>>Dear Ma Yanming,
>>
>>Find some of my results and look to attached files
>>with Eliashberg function
>>calculated for Nb with norm conserving PP (KB) and
>>ultrasoft (US).
>>Experimental total lambda is 1.04 or 1.22 (from refs
>>in S.Y. Savrasov
>>PRB, vol 54, p. 16487 (1996)), calculated by
>>Savrasov 1.26.
>>
>>As you can see from attached files KB PP behaves
>>correctly
>>but US gives too big total lambda. The reason is
>>because
>>Eliashberg function, in case of US, doesn't fall
>>down to zero for small
>>frequencies. Small frequencies are for phonon
>>vectors close to Gamma point.
>>However for first sight we calculate different
>>quantities we still can
>>make common
>>conclusions. You integrate only over k, leaving
>>q-dependence (phonon).
>>I integrate over both k and q points, but with
>>frequncy resolution (I
>>see the relations
>>between q-points and frequencies.).
>>
>>The answer for the question whether you can just
>>throw points is NO! It
>>is not so easy,
>>but we will get there. What I suggest is:
>>If you could write a file with q-points you
>>calculated and corresponding
>>frequencies
>>and corresponding calculated el-ph couplings. And if
>>you could send me
>>refs. to experimental
>>values which you refer. Maybe we will see that one
>>needs to work a bit
>>more on generation of PP.
>>Especially concentrating attention to get gamma
>>point very close to zero.
>>
>>I am satisfied with the KB PP attached here (format
>>for old version of
>>PWscf). And I was still
>>working on getting US PP better. But now I don't
>>have enough computer
>>power to continue
>>because I lost an account in my previous place and
>>here I work on a
>>different project.
>>Maybe you can generate better pseudos. If you decide
>>to do this for US
>>PP, there is a parameter
>>called "rinner" in Vanderbilt's input. Phonons at
>>gamma point are very
>>sensitive on that.
>>
>>Good luck!
>>Gosia
>>
>>
>>
>>
>>
>>
>>ma Yanming wrote:
>>
>>>Dear Gosia
>>>
>>>Sorry for replying you so late. I'd already
>>>
>>calculated the E_P
>>
>>>coupling for most of possible q vectors to try to
>>>
>>analyze the results.
>>
>>>So It takes time. I use Norm-Conserving PPs. As
>>>
>>what you said, for
>>
>>>some q vectors with small phonon frequencies, the
>>>
>>calculated E_P
>>
>>>coupling is extremely large. I do not know why?
>>>
>>>I use 16 16 16 Monkshort-Pack K mesh to generate q
>>>
>>points for BCC Nb.
>>
>>>At q point (0 -0.0625 0.1875) the E_P coupling is
>>>
>>worst. For q points
>>
>>>as the following, the results are also bad
>>>(0 -0.0625 0.4375)
>>>(0 -0.125 0.5)
>>>(0 -0.0625 0.3125)
>>>(0 -0.125 0.375)
>>>(0 -0.125 0.25)
>>>(0 -0.1875 0.3125)
>>>(-0.0625 -0.1875 0.25)
>>>(-0.0625 -0.1875 0.375)
>>>(-0.125 -0.1875 0.3125)
>>>So Can I just pick out these unusual q vectors and
>>>
>>then make average
>>
>>>over the left q points to get the E_P Coupling
>>>
>>lambda. Or ...?
>>
>>>>It would help to check from which
>>>>region at frequency axis it comes.
>>>>
>>>
>>>I do not quite understand the above sentence.Can
>>>
>>you give me more
>>
>>>explanation?
>>>Thanks in advance. 
>>>
>>>Best Wishes!
>>>
>>>Yanming Ma PhD
>>>Steacie Institute for Molecular Sciences,
>>>National Research Councils of Canada.
>>>100 Sussex
>>>K1A 0R6
>>>
>>>
>>>
>>>
>>>
>>>>From: Malgorzata Wierzbowska <wierzbom at tcd.ie>
>>>>Reply-To: pw_forum at pwscf.org
>>>>To: pw_forum at pwscf.org
>>>>Subject: Re: [Pw_forum] Electron-phonon coupling
>>>>Date: Sat, 22 Mar 2003 13:03:41 +0000
>>>>
>>>>
>>>>Which version of the program and what
>>>>
>>pseudopotentials do you use?
>>
>>>>If this is ultrasoft pseudopotetial then do as
>>>>
>>follows:
>>
>>>>Edit the file phonon.F (or phonon.f90) in phlib
>>>>
>>(or PH).
>>
>>>>Go to the end and you see the place when
>>>>
>>elph=.true..
>>
>>>>Write "call dvanqq" as it is below and recompile
>>>>
>>the program.
>>
>>>>if (elph) then
>>>>call dvanqq
>>>>if (.not.trans) call elphon
>>>>call elphsum
>>>>endif
>>>>
>>>>If pseudo is normconserving and you have too big
>>>>
>>el-ph couplings
>>
>>>>(with good phonon spectra) probably it happens at
>>>>
>>phonon vectors
>>
>>>>which have small frequencies.
>>>>What exactly are the numbers? It would help to
>>>>
>>check from which
>>
>>>>region at frequency axis it comes.
>>>>Which q-points are particularly bad?
>>>>
>>>>Gosia
>>>>
>>>>
>>>>
>>>>ma Yanming wrote:
>>>>
>>>>>Dear Paolo,
>>>>>
>>>>>Thanks for your reply.I do choose q points
>>>>>
>>using Monkhorst-Pack K
>>
>>>>>mesh. But I am still upset. I already increased
>>>>>
>>the K mesh to 48 48 48
>>
>>>>>when I calculated the EP coupling. To test the
>>>>>
>>performance in several
>>
>>>>>high symmetry q if (elph) then points, I still
>>>>>
>>got the results for
>>
>>>>>phonon linewidth far away from the experimental
>>>>>
>>data, despite I
>>
>>>>>obtained the good results for phonon. :-(
>>>>>Any comments?
>>>>>
>>>>>Best Wishes!
>>>>>
>>>>>Yanming Ma
>>>>>
>>>>>
>>>>>>>I have been puzzled by the calculation of
>>>>>>>
>>the electron-phonon (EP)
>>
>>>>>>>coupling coefficient lambda using PWSCF
>>>>>>>
>>>>>>me too...
>>>>>>
>>>>>>The calculation of the electron-phonon
>>>>>>
>>coupling coefficients
>>
>>>>>>is presently done using a simple but
>>>>>>
>>not-so-smart algorithm:
>>
>>>>>>for each phonon q one calculates \lambda(q),
>>>>>>
>>performing a
>>
>>>>>>(slowly convergent) sum over k of electronic
>>>>>>
>>states.
>>
>=== message truncated ===> 
>
>>                    freq au                freq. THz
>>                 a2F(freq)
>>
>>            1  1.0198717373890380E-003  
>>3.355202476562948         2.237529515947500
>>            2  1.0596152121671143E-003  
>>3.485951667970094         1.499468581009689
>>            3  1.0993586869451901E-003  
>>3.616700859377241         1.350706089637660
>>            4  1.1391021617232664E-003  
>>3.747450050784387         1.787859730300818
>>            5  1.1788456365013427E-003  
>>3.878199242191533         1.633521655247258
>>            6  1.2185891112794187E-003  
>>4.008948433598680         2.422545868169372
>>            7  1.2583325860574948E-003  
>>4.139697625005826         3.181579657060079
>>            8  1.2980760608355710E-003  
>>4.270446816412972         4.775643794216762
>>            9  1.3378195356136473E-003  
>>4.401196007820118         3.455151971299109
>>           10  1.3775630103917234E-003  
>>4.531945199227264         3.660159841903176
>>           11  1.4173064851697994E-003  
>>4.662694390634410         3.331080505617703
>>           12  1.4570499599478756E-003  
>>4.793443582041556         2.385202990990981
>>           13  1.4967934347259517E-003  
>>4.924192773448703         1.500343357387741
>>           14  1.5365369095040275E-003  
>>5.054941964855849         1.361790472536797
>>           15  1.5762803842821040E-003  
>>5.185691156262996         1.169814309637568
>>           16  1.6160238590601801E-003  
>>5.316440347670142        0.9833931057291112
>>           17  1.6557673338382564E-003  
>>5.447189539077288        0.9990683722507322
>>           18  1.6955108086163322E-003  
>>5.577938730484434         1.020410393873696
>>           19  1.7352542833944085E-003  
>>5.708687921891580         1.048469785644035
>>           20  1.7749977581724847E-003  
>>5.839437113298726         2.040019807863810
>>           21  1.8147412329505608E-003  
>>5.970186304705873         3.944271859907947
>>           22  1.8544847077286368E-003  
>>6.100935496113019         3.898784584719331
>>           23  1.8942281825067131E-003  
>>6.231684687520165         2.593718329665633
>>           24  1.9339716572847889E-003  
>>6.362433878927312         1.059836321559148
>>           25  1.9737151320628655E-003  
>>6.493183070334458        0.3946383516817085
>>           26  2.0134586068409415E-003  
>>6.623932261741603        0.2963668772225613
>>           27  2.0532020816190180E-003  
>>6.754681453148750        0.1797051121084532
>>           28  2.0929455563970940E-003  
>>6.885430644555897        8.5976271291996138E-002
>>           29  2.1326890311751696E-003  
>>7.016179835963042        6.8222080457730936E-002
>>           30  2.1724325059532461E-003  
>>7.146929027370189        0.0000000000000000E+000
>>
>>               Total lambda 2.98
>>
>>
>>                    freq au                freq. THz
>>                 a2F(freq)
>>
>>            1  1.2438515240158456E-004 
>>0.4092057423356754        2.8869733143880708E-002
>>            2  1.7315545720475367E-004 
>>0.5696516508351509        2.3385781074569358E-002
>>            3  2.2192576200792278E-004 
>>0.7300975593346266        3.1993707502021920E-002
>>            4  2.7069606681109186E-004 
>>0.8905434678341022        3.5713934152708573E-002
>>            5  3.1946637161426099E-004  
>>1.050989376333578        6.1944858809984709E-002
>>            6  3.6823667641743008E-004  
>>1.211435284833054        5.2590079578703453E-002
>>            7  4.1700698122059920E-004  
>>1.371881193332529        7.4231431621878619E-002
>>            8  4.6577728602376833E-004  
>>1.532327101832005        9.1897992378171267E-002
>>            9  5.1454759082693746E-004  
>>1.692773010331480        9.6819575939830322E-002
>>           10  5.6331789563010650E-004  
>>1.853218918830956        0.1076133627499602
>>           11  6.1208820043327572E-004  
>>2.013664827330432        0.1174886803214625
>>           12  6.6085850523644476E-004  
>>2.174110735829907        0.1334868819605516
>>           13  7.0962881003961398E-004  
>>2.334556644329383        0.1172762277885431
>>           14  7.5839911484278293E-004  
>>2.495002552828858        0.1601624697992450
>>           15  8.0716941964595197E-004  
>>2.655448461328334        0.1496093643983267
>>           16  8.5593972444912119E-004  
>>2.815894369827810        0.1926870865091957
>>           17  9.0471002925229040E-004  
>>2.976340278327286        0.2265583611652895
>>           18  9.5348033405545944E-004  
>>3.136786186826761        0.2342125536731038
>>           19  1.0022506388586285E-003  
>>3.297232095326236        0.2536025477932173
>>           20  1.0510209436617977E-003  
>>3.457678003825713        0.2969967638092281
>>           21  1.0997912484649668E-003  
>>3.618123912325188        0.3988061602289276
>>           22  1.1485615532681359E-003  
>>3.778569820824664        0.7690110504535764
>>           23  1.1973318580713050E-003  
>>3.939015729324139        0.8837328494542188
>>           24  1.2461021628744742E-003  
>>4.099461637823615         1.071354565294684
>>           25  1.2948724676776433E-003  
>>4.259907546323091        0.7903395888522454
>>           26  1.3436427724808127E-003  
>>4.420353454822566        0.5783290412553221
>>           27  1.3924130772839816E-003  
>>4.580799363322042        0.5451969602494918
>>           28  1.4411833820871505E-003  
>>4.741245271821517        0.6573407717215089
>>           29  1.4899536868903196E-003  
>>4.901691180320993        0.4927796721997354
>>           30  1.5387239916934887E-003  
>>5.062137088820468        0.4898505017287321
>>           31  1.5874942964966579E-003  
>>5.222582997319944        0.4815007364165790
>>           32  1.6362646012998272E-003  
>>5.383028905819420        0.4951156582318729
>>           33  1.6850349061029959E-003  
>>5.543474814318896        0.6488168419863590
>>           34  1.7338052109061652E-003  
>>5.703920722818371        0.9696502950376715
>>           35  1.7825755157093339E-003  
>>5.864366631317846        0.9959555280125480
>>           36  1.8313458205125034E-003  
>>6.024812539817323         1.016992835820577
>>           37  1.8801161253156726E-003  
>>6.185258448316798        0.4001474208086026
>>           38  1.9288864301188418E-003  
>>6.345704356816274        0.1898949853003984
>>           39  1.9776567349220107E-003  
>>6.506150265315750        9.8287516753835096E-002
>>           40  2.0264270397251796E-003  
>>6.666596173815225        0.0000000000000000E+000
>>
>>           total lambda 1.178
>>
>>
>>
>>>PZ                                                
>>>
>>'Nb' 5.0  2  2  3 .F.   0 .T.  ! **  41.0  Niobio
>>transformed from BHS 
>> 2.410000 0.820000 3.741900 -2.741900
>>    0.830000    1.690000    2.010000
>>  -0.721060000000000E+01  -0.373700000000000E+00 
>>-0.185600000000000E+00
>>   0.776000000000000E-01   0.762000000000000E-01  
>>0.198000000000000E-01
>>    0.680000    1.030000    1.350000
>>  -0.660260000000000E+01  -0.864000000000000E+00 
>>-0.545200000000000E+00
>>   0.161000000000000E-01   0.149000000000000E-01  
>>0.212000000000000E-01
>>    3.620000    4.740000    5.570000
>>  -0.238090000000000E+01   0.260200000000000E+00  
>>0.288000000000000E-01
>>  -0.238000000000000E-01  -0.757000000000000E-01 
>>-0.479000000000000E-01
>> 41.00  -4.00000   0.06250  189    3
>> Wavefunction 5s
>>    0  2.00
>>  0.26558108E-04  0.28270959E-04  0.30094279E-04 
>>0.32035194E-04
>>  0.34101287E-04  0.36300632E-04  0.38641823E-04 
>>0.41134008E-04
>>  0.43786926E-04  0.46610943E-04  0.49617094E-04 
>>0.52817125E-04
>>  0.56223542E-04  0.59849655E-04  0.63709632E-04 
>>0.67818559E-04
>>  0.72192490E-04  0.76848517E-04  0.81804835E-04 
>>0.87080810E-04
>>  0.92697060E-04  0.98675532E-04  0.10503959E-03 
>>0.11181409E-03
>>  0.11902552E-03  0.12670206E-03  0.13487370E-03 
>>0.14357238E-03
>>  0.15283209E-03  0.16268902E-03  0.17318169E-03 
>>0.18435110E-03
>>  0.19624091E-03  0.20889758E-03  0.22237058E-03 
>>0.23671257E-03
>>  0.25197961E-03  0.26823136E-03  0.28553136E-03 
>>0.30394722E-03
>>  0.32355095E-03  0.34441917E-03  0.36663348E-03 
>>0.39028073E-03
>>  0.41545339E-03  0.44224990E-03  0.47077506E-03 
>>0.50114045E-03
>>  0.53346486E-03  0.56787476E-03  0.60450480E-03 
>>0.64349837E-03
>>  0.68500811E-03  0.72919658E-03  0.77623687E-03 
>>0.82631328E-03
>>  0.87962213E-03  0.93637243E-03  0.99678685E-03 
>>0.10611025E-02
>>  0.11295721E-02  0.12024646E-02  0.12800668E-02 
>>0.13626842E-02
>>  0.14506424E-02  0.15442884E-02  0.16439921E-02 
>>0.17501479E-02
>>  0.18631765E-02  0.19835265E-02  0.21116766E-02 
>>0.22481379E-02
>>  0.23934558E-02  0.25482131E-02  0.27130324E-02 
>>0.28885793E-02
>>  0.30755660E-02  0.32747545E-02  0.34869613E-02 
>>0.37130613E-02
>>  0.39539934E-02  0.42107658E-02  0.44844624E-02 
>>0.47762501E-02
>>  0.50873863E-02  0.54192285E-02  0.57732446E-02 
>>0.61510242E-02
>>  0.65542930E-02  0.69849276E-02  0.74449743E-02 
>>0.79366695E-02
>>  0.84624643E-02  0.90250533E-02  0.96274074E-02 
>>0.10272813E-01
>>  0.10964920E-01  0.11707793E-01  0.12505979E-01 
>>0.13364582E-01
>>  0.14289356E-01  0.15286815E-01  0.16364359E-01 
>>0.17530436E-01
>>  0.18794730E-01  0.20168383E-01  0.21664278E-01 
>>0.23297367E-01
>>  0.25085075E-01  0.27047797E-01  0.29209494E-01 
>>0.31598425E-01
>>  0.34248048E-01  0.37198109E-01  0.40495979E-01 
>>0.44198285E-01
>>  0.48372884E-01  0.53101244E-01  0.58481297E-01 
>>0.64630783E-01
>>  0.71691119E-01  0.79831726E-01  0.89254641E-01 
>>0.10019903E+00
>>  0.11294490E+00  0.12781473E+00  0.14517091E+00 
>>0.16540587E+00
>>  0.18892001E+00  0.21608170E+00  0.24716264E+00 
>>0.28224441E+00
>>  0.32109894E+00  0.36305988E+00  0.40692163E+00 
>>0.45091914E+00
>>  0.49283953E+00  0.53027893E+00  0.56099250E+00 
>>0.58322637E+00
>>  0.59591709E+00  0.59871013E+00  0.59183987E+00 
>>0.57596317E+00
>>  0.55202083E+00  0.52114959E+00  0.48462794E+00 
>>0.44383131E+00
>>  0.40018329E+00  0.35510151E+00  0.30994084E+00 
>>0.26593959E+00
>>  0.22417154E+00  0.18550756E+00  0.15058983E+00 
>>0.11982118E+00
>>  0.93370566E-01  0.71193969E-01  0.53068182E-01 
>>0.38633497E-01
>>  0.27440353E-01  0.18994996E-01  0.12799866E-01 
>>0.83857028E-02
>>  0.53338812E-02  0.32889959E-02  0.19627937E-02 
>>0.11316214E-02
>>  0.62882186E-03  0.33603430E-03  0.17237553E-03 
>>0.84683462E-04
>>  0.39729852E-04  0.17746346E-04  0.75224748E-05 
>>0.30155030E-05
>>  0.11389082E-05  0.40366301E-06  0.13369256E-06 
>>0.41189222E-07
>>  0.11748275E-07  0.30861089E-08  0.74291650E-09 
>>0.16221986E-09
>>  0.31184030E-10  0.00000000E+00  0.00000000E+00 
>>0.00000000E+00
>>  0.00000000E+00
>> Wavefunction 5p
>>    1  0.00
>>  0.80423491E-08  0.91131754E-08  0.10326581E-07 
>>0.11701549E-07
>>  0.13259602E-07  0.15025108E-07  0.17025690E-07 
>>0.19292649E-07
>>  0.21861451E-07  0.24772288E-07  0.28070700E-07 
>>0.31808294E-07
>>  0.36043545E-07  0.40842718E-07  0.46280897E-07 
>>0.52443165E-07
>>  0.59425936E-07  0.67338458E-07  0.76304528E-07 
>>0.86464423E-07
>>  0.97977103E-07  0.11102269E-06  0.12580529E-06 
>>0.14255618E-06
>>  0.16153745E-06  0.18304606E-06  0.20741853E-06 
>>0.23503618E-06
>>  0.26633112E-06  0.30179296E-06  0.34197654E-06 
>>0.38751055E-06
>>  0.43910741E-06  0.49757438E-06  0.56382622E-06 
>>0.63889950E-06
>>  0.72396880E-06  0.82036511E-06  0.92959661E-06 
>>0.10533724E-05
>>  0.11936289E-05  0.13525608E-05  0.15326546E-05 
>>0.17367282E-05
>>  0.19679746E-05  0.22300118E-05  0.25269399E-05 
>>0.28634049E-05
>>  0.32446712E-05  0.36767046E-05  0.41662652E-05 
>>0.47210133E-05
>>  0.53496293E-05  0.60619498E-05  0.68691213E-05 
>>0.77837749E-05
>>  0.88202239E-05  0.99946882E-05  0.11325548E-04 
>>0.12833632E-04
>>  0.14542543E-04  0.16479030E-04  0.18673403E-04 
>>0.21160012E-04
>>  0.23977786E-04  0.27170839E-04  0.30789166E-04 
>>0.34889427E-04
>>  0.39535836E-04  0.44801168E-04  0.50767906E-04 
>>0.57529536E-04
>>  0.65192018E-04  0.73875454E-04  0.83715984E-04 
>>0.94867930E-04
>>  0.10750623E-03  0.12182922E-03  0.13806176E-03 
>>0.15645879E-03
>>  0.17730942E-03  0.20094148E-03  0.22772679E-03 
>>0.25808712E-03
>>  0.29250090E-03  0.33151098E-03  0.37573338E-03 
>>0.42586727E-03
>>  0.48270641E-03  0.54715211E-03  0.62022814E-03 
>>0.70309766E-03
>>  0.79708271E-03  0.90368648E-03  0.10246188E-02 
>>0.11618257E-02
>>  0.13175229E-02  0.14942348E-02  0.16948397E-02 
>>0.19226214E-02
>>  0.21813295E-02  0.24752495E-02  0.28092839E-02 
>>0.31890472E-02
>>  0.36209773E-02  0.41124651E-02  0.46720082E-02 
>>0.53093911E-02
>>  0.60358981E-02  0.68645666E-02  0.78104858E-02 
>>0.88911540E-02
>>  0.10126902E-01  0.11541398E-01  0.13162250E-01 
>>0.15021723E-01
>>  0.17157585E-01  0.19614118E-01  0.22443298E-01 
>>0.25706184E-01
>>  0.29474520E-01  0.33832571E-01  0.38879185E-01 
>>0.44730046E-01
>>  0.51520032E-01  0.59405487E-01  0.68566075E-01 
>>0.79205661E-01
>>  0.91551344E-01  0.10584939E+00  0.12235633E+00 
>>0.14132302E+00
>>  0.16296880E+00  0.18744332E+00  0.21477410E+00 
>>0.24480202E+00
>>  0.27711315E+00  0.31098503E+00  0.34537397E+00 
>>0.37896943E+00
>>  0.41032452E+00  0.43803812E+00  0.46093204E+00 
>>0.47816152E+00
>>  0.48923152E+00  0.49394180E+00  0.49231313E+00 
>>0.48453536E+00
>>  0.47094573E+00  0.45202351E+00  0.42838471E+00 
>>0.40076901E+00
>>  0.37001725E+00  0.33704027E+00  0.30278093E+00 
>>0.26817164E+00
>>  0.23409069E+00  0.20132254E+00  0.17052492E+00 
>>0.14220639E+00
>>  0.11671571E+00  0.94243430E-01  0.74834207E-01 
>>0.58407430E-01
>>
>=== message truncated ===
>
>
>__________________________________________________
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From yanming_ma at hotmail.com  Sun Mar 30 19:10:57 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Mon, 31 Mar 2003 01:10:57 +0800
Subject: [Pw_forum] Electron-phonon coupling
Message-ID: <F920QzBxhJTANZwwPcM00019ace@hotmail.com>

Dear Gosia,


>Find some of my results and look to attached files with Eliashberg 
function
>calculated for Nb with norm conserving PP (KB) and ultrasoft (US).

> You integrate only over k, leaving q-dependence (phonon).
>I integrate over both k and q points, but with frequncy resolution


As I know, PWSCF integrate only over K for a certain q point. Did you use 
PWSCF for this Calculation?If so, can you teach me how can I calcualte E_P 
Coupling in this way,i.e., integrate both q and k vectors.
 

> Maybe we will see that one needs to work a bit
>more on generation of PP.
>Especially concentrating attention to get gamma point very close to zero.

I made the Norm-Conserving PP by myself using FHI98 code. I got pretty good 
EOS and phonon dispersion curve using this PP. The calculated phonon value 
at Gamma point is around 0.10 THz. I think it is very reasonable.


>I am satisfied with the KB PP attached here (format for old version of
>PWscf).  If you decide to do this for US
>PP, there is a parameter
>called "rinner" in Vanderbilt's input. Phonons at gamma point are very
>sensitive on that.

By the way, I am not familar with the PP format in the very old PWSCF 
version.The Nb electronic configuration for valence electrons is 4d4 5s1.
But in your KB PP, it seems that there are 2 s electrons and 3 d electrons 
in the valence electrons as you can see in your PP. 

Wavefunction 5s
     0  2.00   --------should be 0 1.00
...

Wavefunction 4d
    2  3.00    --------should be 2 4.00

Concerning the US PP, did you use the parameters provided by David 
Vanderbilt's group at http://www.physics.rutgers.edu/~dhv/uspp/index.html. 
If you don't, it may help if you use these parameters. I did not try to use 
US PP becasuse I am interested in High pressure research. It may have some 
disadvantage using US PP for high pressure study.

Yours

Yanming Ma


>ma Yanming wrote:
>
> > Dear Gosia
> >
> > Sorry for replying you so late. I'd already calculated the E_P
> > coupling for most of possible q vectors to try to analyze the results.
> > So It takes time. I use Norm-Conserving PPs. As what you said, for
> > some q vectors with small phonon frequencies, the calculated E_P
> > coupling is extremely large. I do not know why?
> >
> > I use 16 16 16 Monkshort-Pack K mesh to generate q points for BCC Nb.
> > At q point (0 -0.0625 0.1875) the E_P coupling is worst. For q points
> > as the following, the results are also bad
> > (0 -0.0625 0.4375)
> > (0 -0.125 0.5)
> > (0 -0.0625 0.3125)
> > (0 -0.125 0.375)
> > (0 -0.125 0.25)
> > (0 -0.1875 0.3125)
> > (-0.0625 -0.1875 0.25)
> > (-0.0625 -0.1875 0.375)
> > (-0.125 -0.1875 0.3125)
> > So Can I just pick out these unusual q vectors and then make average
> > over the left q points to get the E_P Coupling lambda. Or ...?
>
> >
> >> It would help to check from which
> >> region at frequency axis it comes.
> >
> >
> > I do not quite understand the above sentence.Can you give me more
> > explanation?
> > Thanks in advance.
>
> >
> > Best Wishes!
> >
> > Yanming Ma PhD
> > Steacie Institute for Molecular Sciences,
> > National Research Councils of Canada.
> > 100 Sussex
> > K1A 0R6
> >
> >
> >
> >
> >
> >> From: Malgorzata Wierzbowska <wierzbom at tcd.ie>
> >> Reply-To: pw_forum at pwscf.org
> >> To: pw_forum at pwscf.org
> >> Subject: Re: [Pw_forum] Electron-phonon coupling
> >> Date: Sat, 22 Mar 2003 13:03:41 +0000
> >>
> >>
> >> Which version of the program and what pseudopotentials do you use?
> >> If this is ultrasoft pseudopotetial then do as follows:
> >> Edit the file phonon.F (or phonon.f90) in phlib (or PH).
> >> Go to the end and you see the place when elph=.true..
> >> Write "call dvanqq" as it is below and recompile the program.
> >>
> >> if (elph) then
> >> call dvanqq
> >> if (.not.trans) call elphon
> >> call elphsum
> >> endif
> >>
> >> If pseudo is normconserving and you have too big el-ph couplings
> >> (with good phonon spectra) probably it happens at phonon vectors
> >> which have small frequencies.
> >> What exactly are the numbers? It would help to check from which
> >> region at frequency axis it comes.
> >> Which q-points are particularly bad?
> >>
> >> Gosia
> >>
> >>
> >>
> >> ma Yanming wrote:
> >>
> >> > Dear Paolo,
> >> >
> >> > Thanks for your reply.I do choose q points using Monkhorst-Pack K
> >> > mesh. But I am still upset. I already increased the K mesh to 48 48 
48
> >> > when I calculated the EP coupling. To test the performance in 
several
> >> > high symmetry q if (elph) then points, I still got the results for
> >> > phonon linewidth far away from the experimental data, despite I
> >> > obtained the good results for phonon. :-(
> >> > Any comments?
> >> >
> >> > Best Wishes!
> >> >
> >> > Yanming Ma
> >> >
> >> >
> >> >> > I have been puzzled by the calculation of the electron-phonon 
(EP)
> >> >> > coupling coefficient lambda using PWSCF
> >> >>
> >> >> me too...
> >> >>
> >> >> The calculation of the electron-phonon coupling coefficients
> >> >> is presently done using a simple but not-so-smart algorithm:
> >> >> for each phonon q one calculates \lambda(q), performing a
> >> >> (slowly convergent) sum over k of electronic states.
> >> >>
> >> >> > My question is how to choose the q points properly in the first 
BZ?
> >> >>
> >> >> choose a uniform grid (Monkhorst-Pack, for instance) and pick
> >> q-points
> >> >> in the irreducible BZ. Unless your \lambda(q) is strongly 
anisotropic
> >> >> (this is the case of MgB_2, for instance: most of the contribution 
to
> >> >> \lambda comes from a specific phonon branch), the convergence wrt
> >> >> the q-grid shouldn't be a big problem.
> >> >>
> >> >> > So My question is what is the criterion for the EP coupling
> >> >
> >> > convergency.
> >> >
> >> >>
> >> >> it is more or less the same criterion that is used to check for
> >> >> convergence in metals: you should try increasingly dense k-point
> >> >> grids and a range of gaussian broadenings for each grid. You should
> >> >> find a range of gaussian broadening and of k-point grids for which
> >> >> the value of \lambda(q) is reasonably constant. Unfortunately this
> >> >> usually happens with rather large grids.
> >> >>
> >> >> There is some ongoing work on a better algorithm for calculating
> >> >> electron-phonon coupling coefficients using tetrahedra.
> >> >>
> >> >> Paolo
> >> >> --
> >> >> Paolo Giannozzi e-mail: giannozz at nest.sns.it
> >> >> Scuola Normale Superiore Phone: +39/050509412
> >> >> Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
> >> >> I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
> >> >>
> >> >> _______________________________________________
> >> >> Pw_forum mailing list
> >> >> Pw_forum at pwscf.org
> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >> >
> >> >
> >> > _________________________________________________________________
> >> > ??????????????? MSN Hotmail? http://www.hotmail.com
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > _________________________________________________________________
> > ??????????????? MSN Hotmail? http://www.hotmail.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>                     freq au                freq. THz                  
a2F(freq)
>
>             1  1.0198717373890380E-003   3.355202476562948         
2.237529515947500
>             2  1.0596152121671143E-003   3.485951667970094         
1.499468581009689
>             3  1.0993586869451901E-003   3.616700859377241         
1.350706089637660
>             4  1.1391021617232664E-003   3.747450050784387         
1.787859730300818
>             5  1.1788456365013427E-003   3.878199242191533         
1.633521655247258
>             6  1.2185891112794187E-003   4.008948433598680         
2.422545868169372
>             7  1.2583325860574948E-003   4.139697625005826         
3.181579657060079
>             8  1.2980760608355710E-003   4.270446816412972         
4.775643794216762
>             9  1.3378195356136473E-003   4.401196007820118         
3.455151971299109
>            10  1.3775630103917234E-003   4.531945199227264         
3.660159841903176
>            11  1.4173064851697994E-003   4.662694390634410         
3.331080505617703
>            12  1.4570499599478756E-003   4.793443582041556         
2.385202990990981
>            13  1.4967934347259517E-003   4.924192773448703         
1.500343357387741
>            14  1.5365369095040275E-003   5.054941964855849         
1.361790472536797
>            15  1.5762803842821040E-003   5.185691156262996         
1.169814309637568
>            16  1.6160238590601801E-003   5.316440347670142        
0.9833931057291112
>            17  1.6557673338382564E-003   5.447189539077288        
0.9990683722507322
>            18  1.6955108086163322E-003   5.577938730484434         
1.020410393873696
>            19  1.7352542833944085E-003   5.708687921891580         
1.048469785644035
>            20  1.7749977581724847E-003   5.839437113298726         
2.040019807863810
>            21  1.8147412329505608E-003   5.970186304705873         
3.944271859907947
>            22  1.8544847077286368E-003   6.100935496113019         
3.898784584719331
>            23  1.8942281825067131E-003   6.231684687520165         
2.593718329665633
>            24  1.9339716572847889E-003   6.362433878927312         
1.059836321559148
>            25  1.9737151320628655E-003   6.493183070334458        
0.3946383516817085
>            26  2.0134586068409415E-003   6.623932261741603        
0.2963668772225613
>            27  2.0532020816190180E-003   6.754681453148750        
0.1797051121084532
>            28  2.0929455563970940E-003   6.885430644555897        
8.5976271291996138E-002
>            29  2.1326890311751696E-003   7.016179835963042        
6.8222080457730936E-002
>            30  2.1724325059532461E-003   7.146929027370189        
0.0000000000000000E+000
>
>                Total lambda 2.98
>
>
>
>                     freq au                freq. THz                  
a2F(freq)
>
>             1  1.2438515240158456E-004  0.4092057423356754        
2.8869733143880708E-002
>             2  1.7315545720475367E-004  0.5696516508351509        
2.3385781074569358E-002
>             3  2.2192576200792278E-004  0.7300975593346266        
3.1993707502021920E-002
>             4  2.7069606681109186E-004  0.8905434678341022        
3.5713934152708573E-002
>             5  3.1946637161426099E-004   1.050989376333578        
6.1944858809984709E-002
>             6  3.6823667641743008E-004   1.211435284833054        
5.2590079578703453E-002
>             7  4.1700698122059920E-004   1.371881193332529        
7.4231431621878619E-002
>             8  4.6577728602376833E-004   1.532327101832005        
9.1897992378171267E-002
>             9  5.1454759082693746E-004   1.692773010331480        
9.6819575939830322E-002
>            10  5.6331789563010650E-004   1.853218918830956        
0.1076133627499602
>            11  6.1208820043327572E-004   2.013664827330432        
0.1174886803214625
>            12  6.6085850523644476E-004   2.174110735829907        
0.1334868819605516
>            13  7.0962881003961398E-004   2.334556644329383        
0.1172762277885431
>            14  7.5839911484278293E-004   2.495002552828858        
0.1601624697992450
>            15  8.0716941964595197E-004   2.655448461328334        
0.1496093643983267
>            16  8.5593972444912119E-004   2.815894369827810        
0.1926870865091957
>            17  9.0471002925229040E-004   2.976340278327286        
0.2265583611652895
>            18  9.5348033405545944E-004   3.136786186826761        
0.2342125536731038
>            19  1.0022506388586285E-003   3.297232095326236        
0.2536025477932173
>            20  1.0510209436617977E-003   3.457678003825713        
0.2969967638092281
>            21  1.0997912484649668E-003   3.618123912325188        
0.3988061602289276
>            22  1.1485615532681359E-003   3.778569820824664        
0.7690110504535764
>            23  1.1973318580713050E-003   3.939015729324139        
0.8837328494542188
>            24  1.2461021628744742E-003   4.099461637823615         
1.071354565294684
>            25  1.2948724676776433E-003   4.259907546323091        
0.7903395888522454
>            26  1.3436427724808127E-003   4.420353454822566        
0.5783290412553221
>            27  1.3924130772839816E-003   4.580799363322042        
0.5451969602494918
>            28  1.4411833820871505E-003   4.741245271821517        
0.6573407717215089
>            29  1.4899536868903196E-003   4.901691180320993        
0.4927796721997354
>            30  1.5387239916934887E-003   5.062137088820468        
0.4898505017287321
>            31  1.5874942964966579E-003   5.222582997319944        
0.4815007364165790
>            32  1.6362646012998272E-003   5.383028905819420        
0.4951156582318729
>            33  1.6850349061029959E-003   5.543474814318896        
0.6488168419863590
>            34  1.7338052109061652E-003   5.703920722818371        
0.9696502950376715
>            35  1.7825755157093339E-003   5.864366631317846        
0.9959555280125480
>            36  1.8313458205125034E-003   6.024812539817323         
1.016992835820577
>            37  1.8801161253156726E-003   6.185258448316798        
0.4001474208086026
>            38  1.9288864301188418E-003   6.345704356816274        
0.1898949853003984
>            39  1.9776567349220107E-003   6.506150265315750        
9.8287516753835096E-002
>            40  2.0264270397251796E-003   6.666596173815225        
0.0000000000000000E+000
>
>            total lambda 1.178
>
>
>
>PZ
>'Nb' 5.0  2  2  3 .F.   0 .T.  ! **  41.0  Niobio transformed from BHS
>  2.410000 0.820000 3.741900 -2.741900
>     0.830000    1.690000    2.010000
>   -0.721060000000000E+01  -0.373700000000000E+00  -0.185600000000000E+00
>    0.776000000000000E-01   0.762000000000000E-01   0.198000000000000E-01
>     0.680000    1.030000    1.350000
>   -0.660260000000000E+01  -0.864000000000000E+00  -0.545200000000000E+00
>    0.161000000000000E-01   0.149000000000000E-01   0.212000000000000E-01
>     3.620000    4.740000    5.570000
>   -0.238090000000000E+01   0.260200000000000E+00   0.288000000000000E-01
>   -0.238000000000000E-01  -0.757000000000000E-01  -0.479000000000000E-01
>  41.00  -4.00000   0.06250  189    3
>  c
>   0.26558108E-04  0.28270959E-04  0.30094279E-04  0.32035194E-04
>   0.34101287E-04  0.36300632E-04  0.38641823E-04  0.41134008E-04
>   0.43786926E-04  0.46610943E-04  0.49617094E-04  0.52817125E-04
>   0.56223542E-04  0.59849655E-04  0.63709632E-04  0.67818559E-04
>   0.72192490E-04  0.76848517E-04  0.81804835E-04  0.87080810E-04
>   0.92697060E-04  0.98675532E-04  0.10503959E-03  0.11181409E-03
>   0.11902552E-03  0.12670206E-03  0.13487370E-03  0.14357238E-03
>   0.15283209E-03  0.16268902E-03  0.17318169E-03  0.18435110E-03
>   0.19624091E-03  0.20889758E-03  0.22237058E-03  0.23671257E-03
>   0.25197961E-03  0.26823136E-03  0.28553136E-03  0.30394722E-03
>   0.32355095E-03  0.34441917E-03  0.36663348E-03  0.39028073E-03
>   0.41545339E-03  0.44224990E-03  0.47077506E-03  0.50114045E-03
>   0.53346486E-03  0.56787476E-03  0.60450480E-03  0.64349837E-03
>   0.68500811E-03  0.72919658E-03  0.77623687E-03  0.82631328E-03
>   0.87962213E-03  0.93637243E-03  0.99678685E-03  0.10611025E-02
>   0.11295721E-02  0.12024646E-02  0.12800668E-02  0.13626842E-02
>   0.14506424E-02  0.15442884E-02  0.16439921E-02  0.17501479E-02
>   0.18631765E-02  0.19835265E-02  0.21116766E-02  0.22481379E-02
>   0.23934558E-02  0.25482131E-02  0.27130324E-02  0.28885793E-02
>   0.30755660E-02  0.32747545E-02  0.34869613E-02  0.37130613E-02
>   0.39539934E-02  0.42107658E-02  0.44844624E-02  0.47762501E-02
>   0.50873863E-02  0.54192285E-02  0.57732446E-02  0.61510242E-02
>   0.65542930E-02  0.69849276E-02  0.74449743E-02  0.79366695E-02
>   0.84624643E-02  0.90250533E-02  0.96274074E-02  0.10272813E-01
>   0.10964920E-01  0.11707793E-01  0.12505979E-01  0.13364582E-01
>   0.14289356E-01  0.15286815E-01  0.16364359E-01  0.17530436E-01
>   0.18794730E-01  0.20168383E-01  0.21664278E-01  0.23297367E-01
>   0.25085075E-01  0.27047797E-01  0.29209494E-01  0.31598425E-01
>   0.34248048E-01  0.37198109E-01  0.40495979E-01  0.44198285E-01
>   0.48372884E-01  0.53101244E-01  0.58481297E-01  0.64630783E-01
>   0.71691119E-01  0.79831726E-01  0.89254641E-01  0.10019903E+00
>   0.11294490E+00  0.12781473E+00  0.14517091E+00  0.16540587E+00
>   0.18892001E+00  0.21608170E+00  0.24716264E+00  0.28224441E+00
>   0.32109894E+00  0.36305988E+00  0.40692163E+00  0.45091914E+00
>   0.49283953E+00  0.53027893E+00  0.56099250E+00  0.58322637E+00
>   0.59591709E+00  0.59871013E+00  0.59183987E+00  0.57596317E+00
>   0.55202083E+00  0.52114959E+00  0.48462794E+00  0.44383131E+00
>   0.40018329E+00  0.35510151E+00  0.30994084E+00  0.26593959E+00
>   0.22417154E+00  0.18550756E+00  0.15058983E+00  0.11982118E+00
>   0.93370566E-01  0.71193969E-01  0.53068182E-01  0.38633497E-01
>   0.27440353E-01  0.18994996E-01  0.12799866E-01  0.83857028E-02
>   0.53338812E-02  0.32889959E-02  0.19627937E-02  0.11316214E-02
>   0.62882186E-03  0.33603430E-03  0.17237553E-03  0.84683462E-04
>   0.39729852E-04  0.17746346E-04  0.75224748E-05  0.30155030E-05
>   0.11389082E-05  0.40366301E-06  0.13369256E-06  0.41189222E-07
>   0.11748275E-07  0.30861089E-08  0.74291650E-09  0.16221986E-09
>   0.31184030E-10  0.00000000E+00  0.00000000E+00  0.00000000E+00
>   0.00000000E+00
>  Wavefunction 5p
>     1  0.00
>   0.80423491E-08  0.91131754E-08  0.10326581E-07  0.11701549E-07
>   0.13259602E-07  0.15025108E-07  0.17025690E-07  0.19292649E-07
>   0.21861451E-07  0.24772288E-07  0.28070700E-07  0.31808294E-07
>   0.36043545E-07  0.40842718E-07  0.46280897E-07  0.52443165E-07
>   0.59425936E-07  0.67338458E-07  0.76304528E-07  0.86464423E-07
>   0.97977103E-07  0.11102269E-06  0.12580529E-06  0.14255618E-06
>   0.16153745E-06  0.18304606E-06  0.20741853E-06  0.23503618E-06
>   0.26633112E-06  0.30179296E-06  0.34197654E-06  0.38751055E-06
>   0.43910741E-06  0.49757438E-06  0.56382622E-06  0.63889950E-06
>   0.72396880E-06  0.82036511E-06  0.92959661E-06  0.10533724E-05
>   0.11936289E-05  0.13525608E-05  0.15326546E-05  0.17367282E-05
>   0.19679746E-05  0.22300118E-05  0.25269399E-05  0.28634049E-05
>   0.32446712E-05  0.36767046E-05  0.41662652E-05  0.47210133E-05
>   0.53496293E-05  0.60619498E-05  0.68691213E-05  0.77837749E-05
>   0.88202239E-05  0.99946882E-05  0.11325548E-04  0.12833632E-04
>   0.14542543E-04  0.16479030E-04  0.18673403E-04  0.21160012E-04
>   0.23977786E-04  0.27170839E-04  0.30789166E-04  0.34889427E-04
>   0.39535836E-04  0.44801168E-04  0.50767906E-04  0.57529536E-04
>   0.65192018E-04  0.73875454E-04  0.83715984E-04  0.94867930E-04
>   0.10750623E-03  0.12182922E-03  0.13806176E-03  0.15645879E-03
>   0.17730942E-03  0.20094148E-03  0.22772679E-03  0.25808712E-03
>   0.29250090E-03  0.33151098E-03  0.37573338E-03  0.42586727E-03
>   0.48270641E-03  0.54715211E-03  0.62022814E-03  0.70309766E-03
>   0.79708271E-03  0.90368648E-03  0.10246188E-02  0.11618257E-02
>   0.13175229E-02  0.14942348E-02  0.16948397E-02  0.19226214E-02
>   0.21813295E-02  0.24752495E-02  0.28092839E-02  0.31890472E-02
>   0.36209773E-02  0.41124651E-02  0.46720082E-02  0.53093911E-02
>   0.60358981E-02  0.68645666E-02  0.78104858E-02  0.88911540E-02
>   0.10126902E-01  0.11541398E-01  0.13162250E-01  0.15021723E-01
>   0.17157585E-01  0.19614118E-01  0.22443298E-01  0.25706184E-01
>   0.29474520E-01  0.33832571E-01  0.38879185E-01  0.44730046E-01
>   0.51520032E-01  0.59405487E-01  0.68566075E-01  0.79205661E-01
>   0.91551344E-01  0.10584939E+00  0.12235633E+00  0.14132302E+00
>   0.16296880E+00  0.18744332E+00  0.21477410E+00  0.24480202E+00
>   0.27711315E+00  0.31098503E+00  0.34537397E+00  0.37896943E+00
>   0.41032452E+00  0.43803812E+00  0.46093204E+00  0.47816152E+00
>   0.48923152E+00  0.49394180E+00  0.49231313E+00  0.48453536E+00
>   0.47094573E+00  0.45202351E+00  0.42838471E+00  0.40076901E+00
>   0.37001725E+00  0.33704027E+00  0.30278093E+00  0.26817164E+00
>   0.23409069E+00  0.20132254E+00  0.17052492E+00  0.14220639E+00
>   0.11671571E+00  0.94243430E-01  0.74834207E-01  0.58407430E-01
>   0.44783107E-01  0.33709870E-01  0.24891743E-01  0.18015526E-01
>   0.12760914E-01  0.88380761E-02  0.59821813E-02  0.39525332E-02
>   0.25451067E-02  0.15944333E-02  0.97002682E-03  0.57199680E-03
>   0.32623901E-03  0.17957709E-03  0.95173253E-04  0.48443393E-04
>   0.23617994E-04  0.10997284E-04  0.48756322E-05  0.20506394E-05
>   0.81455411E-06  0.00000000E+00  0.00000000E+00  0.00000000E+00
>   0.00000000E+00
>  Wavefunction 4d
>     2  3.00
>   0.12106738E-09  0.14603513E-09  0.17615200E-09  0.21247987E-09
>   0.25630097E-09  0.30915961E-09  0.37291960E-09  0.44982922E-09
>   0.54260040E-09  0.65450437E-09  0.78948699E-09  0.95230794E-09
>   0.11487085E-08  0.13856139E-08  0.16713779E-08  0.20160767E-08
>   0.24318649E-08  0.29334038E-08  0.35383781E-08  0.42681200E-08
>   0.51483611E-08  0.62101396E-08  0.74908952E-08  0.90357888E-08
>   0.10899295E-07  0.13147123E-07  0.15858534E-07  0.19129135E-07
>   0.23074251E-07  0.27832990E-07  0.33573150E-07  0.40497134E-07
>   0.48849088E-07  0.58923508E-07  0.71075625E-07  0.85733931E-07
>   0.10341529E-06  0.12474314E-06  0.15046953E-06  0.18150156E-06
>   0.21893342E-06  0.26408497E-06  0.31854823E-06  0.38424355E-06
>   0.46348729E-06  0.55907352E-06  0.67437248E-06  0.81344941E-06
>   0.98120788E-06  0.11835626E-05  0.14276481E-05  0.17220698E-05
>   0.20772079E-05  0.25055828E-05  0.30222964E-05  0.36455646E-05
>   0.43973590E-05  0.53041810E-05  0.63979957E-05  0.77173580E-05
>   0.93087704E-05  0.11228321E-04  0.13543659E-04  0.16336375E-04
>   0.19704875E-04  0.23767842E-04  0.28668411E-04  0.34579208E-04
>   0.41708412E-04  0.50307077E-04  0.60677953E-04  0.73186113E-04
>   0.88271766E-04  0.10646570E-03  0.12840788E-03  0.15486986E-03
>   0.18678177E-03  0.22526485E-03  0.27167055E-03  0.32762766E-03
>   0.39509901E-03  0.47644965E-03  0.57452886E-03  0.69276870E-03
>   0.83530246E-03  0.10071068E-02  0.12141723E-02  0.14637082E-02
>   0.17643870E-02  0.21266382E-02  0.25629982E-02  0.30885287E-02
>   0.37213151E-02  0.44830586E-02  0.53997790E-02  0.65026455E-02
>   0.78289556E-02  0.94232827E-02  0.11338816E-01  0.13638908E-01
>   0.16398856E-01  0.19707915E-01  0.23671547E-01  0.28413874E-01
>   0.34080275E-01  0.40840011E-01  0.48888685E-01  0.58450250E-01
>   0.69778129E-01  0.83154849E-01  0.98889373E-01  0.11731111E+00
>   0.13875933E+00  0.16356641E+00  0.19203341E+00  0.22439605E+00
>   0.26077988E+00  0.30114398E+00  0.34521490E+00  0.39241712E+00
>   0.44181325E+00  0.49207705E+00  0.54152887E+00  0.58826010E+00
>   0.63034947E+00  0.66613074E+00  0.69442746E+00  0.71466095E+00
>   0.72678932E+00  0.73112594E+00  0.72815165E+00  0.71841618E+00
>   0.70253756E+00  0.68123129E+00  0.65530135E+00  0.62558345E+00
>   0.59287831E+00  0.55791038E+00  0.52131883E+00  0.48366897E+00
>   0.44547075E+00  0.40719309E+00  0.36927281E+00  0.33211726E+00
>   0.29610235E+00  0.26156820E+00  0.22881436E+00  0.19809541E+00
>   0.16961747E+00  0.14353542E+00  0.11995106E+00  0.98911980E-01
>   0.80411652E-01  0.64390999E-01  0.50741867E-01  0.39312643E-01
>   0.29916004E-01  0.22338450E-01  0.16350958E-01  0.11719900E-01
>   0.82172747E-02  0.56294389E-02  0.37637187E-02  0.24526153E-02
>   0.15556211E-02  0.95894085E-03  0.57355942E-03  0.33227849E-03
>   0.18602211E-03  0.10042006E-03  0.52180064E-04  0.26039697E-04
>   0.12443422E-04  0.56732349E-05  0.00000000E+00  0.00000000E+00
>   0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
>   0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
>   0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
>   0.00000000E+00


_________________________________________________________________
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From wierzbom at tcd.ie  Mon Mar 31 10:16:42 2003
From: wierzbom at tcd.ie (Malgorzata Wierzbowska)
Date: Mon, 31 Mar 2003 09:16:42 +0100
Subject: [Pw_forum] Electron-phonon coupling
References: <F920QzBxhJTANZwwPcM00019ace@hotmail.com>
Message-ID: <3E87F96A.6010607@tcd.ie>

Dear Ma

I am still developing the integration you want me to teach you.
I hope to finish it soon. About the pseudo for Nb, mine has a diffrent
valence configuration but anyway it works for phonons and electron-phonon
coupling. You can try it for some of your "bad" points.
Regards,
Gosia



ma Yanming wrote:

> Dear Gosia,
>
>
>> Find some of my results and look to attached files with Eliashberg 
>
> function
>
>> calculated for Nb with norm conserving PP (KB) and ultrasoft (US).
>
>
>> You integrate only over k, leaving q-dependence (phonon).
>> I integrate over both k and q points, but with frequncy resolution
>
>
>
> As I know, PWSCF integrate only over K for a certain q point. Did you
> use PWSCF for this Calculation?If so, can you teach me how can I
> calcualte E_P Coupling in this way,i.e., integrate both q and k vectors.
>
>
>> Maybe we will see that one needs to work a bit
>> more on generation of PP.
>> Especially concentrating attention to get gamma point very close to
>> zero.
>
>
> I made the Norm-Conserving PP by myself using FHI98 code. I got pretty
> good EOS and phonon dispersion curve using this PP. The calculated
> phonon value at Gamma point is around 0.10 THz. I think it is very
> reasonable.
>
>
>> I am satisfied with the KB PP attached here (format for old version of
>> PWscf). If you decide to do this for US
>> PP, there is a parameter
>> called "rinner" in Vanderbilt's input. Phonons at gamma point are very
>> sensitive on that.
>
>
> By the way, I am not familar with the PP format in the very old PWSCF
> version.The Nb electronic configuration for valence electrons is 4d4 5s1.
> But in your KB PP, it seems that there are 2 s electrons and 3 d
> electrons in the valence electrons as you can see in your PP.
> Wavefunction 5s
> 0 2.00 --------should be 0 1.00
> ...
>
> Wavefunction 4d
> 2 3.00 --------should be 2 4.00
>
> Concerning the US PP, did you use the parameters provided by David
> Vanderbilt's group at
> http://www.physics.rutgers.edu/~dhv/uspp/index.html. If you don't, it
> may help if you use these parameters. I did not try to use US PP
> becasuse I am interested in High pressure research. It may have some
> disadvantage using US PP for high pressure study.
>
> Yours
>
> Yanming Ma
>
>
>> ma Yanming wrote:
>>
>> > Dear Gosia
>> >
>> > Sorry for replying you so late. I'd already calculated the E_P
>> > coupling for most of possible q vectors to try to analyze the results.
>> > So It takes time. I use Norm-Conserving PPs. As what you said, for
>> > some q vectors with small phonon frequencies, the calculated E_P
>> > coupling is extremely large. I do not know why?
>> >
>> > I use 16 16 16 Monkshort-Pack K mesh to generate q points for BCC Nb.
>> > At q point (0 -0.0625 0.1875) the E_P coupling is worst. For q points
>> > as the following, the results are also bad
>> > (0 -0.0625 0.4375)
>> > (0 -0.125 0.5)
>> > (0 -0.0625 0.3125)
>> > (0 -0.125 0.375)
>> > (0 -0.125 0.25)
>> > (0 -0.1875 0.3125)
>> > (-0.0625 -0.1875 0.25)
>> > (-0.0625 -0.1875 0.375)
>> > (-0.125 -0.1875 0.3125)
>> > So Can I just pick out these unusual q vectors and then make average
>> > over the left q points to get the E_P Coupling lambda. Or ...?
>>
>> >
>> >> It would help to check from which
>> >> region at frequency axis it comes.
>> >
>> >
>> > I do not quite understand the above sentence.Can you give me more
>> > explanation?
>> > Thanks in advance.
>>
>> >
>> > Best Wishes!
>> >
>> > Yanming Ma PhD
>> > Steacie Institute for Molecular Sciences,
>> > National Research Councils of Canada.
>> > 100 Sussex
>> > K1A 0R6
>> >
>> >
>> >
>> >
>> >
>> >> From: Malgorzata Wierzbowska <wierzbom at tcd.ie>
>> >> Reply-To: pw_forum at pwscf.org
>> >> To: pw_forum at pwscf.org
>> >> Subject: Re: [Pw_forum] Electron-phonon coupling
>> >> Date: Sat, 22 Mar 2003 13:03:41 +0000
>> >>
>> >>
>> >> Which version of the program and what pseudopotentials do you use?
>> >> If this is ultrasoft pseudopotetial then do as follows:
>> >> Edit the file phonon.F (or phonon.f90) in phlib (or PH).
>> >> Go to the end and you see the place when elph=.true..
>> >> Write "call dvanqq" as it is below and recompile the program.
>> >>
>> >> if (elph) then
>> >> call dvanqq
>> >> if (.not.trans) call elphon
>> >> call elphsum
>> >> endif
>> >>
>> >> If pseudo is normconserving and you have too big el-ph couplings
>> >> (with good phonon spectra) probably it happens at phonon vectors
>> >> which have small frequencies.
>> >> What exactly are the numbers? It would help to check from which
>> >> region at frequency axis it comes.
>> >> Which q-points are particularly bad?
>> >>
>> >> Gosia
>> >>
>> >>
>> >>
>> >> ma Yanming wrote:
>> >>
>> >> > Dear Paolo,
>> >> >
>> >> > Thanks for your reply.I do choose q points using Monkhorst-Pack K
>> >> > mesh. But I am still upset. I already increased the K mesh to 48 48 
>
> 48
>
>> >> > when I calculated the EP coupling. To test the performance in 
>
> several
>
>> >> > high symmetry q if (elph) then points, I still got the results for
>> >> > phonon linewidth far away from the experimental data, despite I
>> >> > obtained the good results for phonon. :-(
>> >> > Any comments?
>> >> >
>> >> > Best Wishes!
>> >> >
>> >> > Yanming Ma
>> >> >
>> >> >
>> >> >> > I have been puzzled by the calculation of the electron-phonon 
>
> (EP)
>
>> >> >> > coupling coefficient lambda using PWSCF
>> >> >>
>> >> >> me too...
>> >> >>
>> >> >> The calculation of the electron-phonon coupling coefficients
>> >> >> is presently done using a simple but not-so-smart algorithm:
>> >> >> for each phonon q one calculates \lambda(q), performing a
>> >> >> (slowly convergent) sum over k of electronic states.
>> >> >>
>> >> >> > My question is how to choose the q points properly in the first 
>
> BZ?
>
>> >> >>
>> >> >> choose a uniform grid (Monkhorst-Pack, for instance) and pick
>> >> q-points
>> >> >> in the irreducible BZ. Unless your \lambda(q) is strongly 
>
> anisotropic
>
>> >> >> (this is the case of MgB_2, for instance: most of the contribution 
>
> to
>
>> >> >> \lambda comes from a specific phonon branch), the convergence wrt
>> >> >> the q-grid shouldn't be a big problem.
>> >> >>
>> >> >> > So My question is what is the criterion for the EP coupling
>> >> >
>> >> > convergency.
>> >> >
>> >> >>
>> >> >> it is more or less the same criterion that is used to check for
>> >> >> convergence in metals: you should try increasingly dense k-point
>> >> >> grids and a range of gaussian broadenings for each grid. You
>> should
>> >> >> find a range of gaussian broadening and of k-point grids for which
>> >> >> the value of \lambda(q) is reasonably constant. Unfortunately this
>> >> >> usually happens with rather large grids.
>> >> >>
>> >> >> There is some ongoing work on a better algorithm for calculating
>> >> >> electron-phonon coupling coefficients using tetrahedra.
>> >> >>
>> >> >> Paolo
>> >> >> --
>> >> >> Paolo Giannozzi e-mail: giannozz at nest.sns.it
>> >> >> Scuola Normale Superiore Phone: +39/050509412
>> >> >> Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
>> >> >> I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
>> >> >>
>> >> >> _______________________________________________
>> >> >> Pw_forum mailing list
>> >> >> Pw_forum at pwscf.org
>> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >> >
>> >> >
>> >> >
>> >> > _________________________________________________________________
>> >> > ??????????????? MSN Hotmail? http://www.hotmail.com
>> >> > _______________________________________________
>> >> > Pw_forum mailing list
>> >> > Pw_forum at pwscf.org
>> >> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >>
>> >>
>> >>
>> >>
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> > _________________________________________________________________
>> > ??????????????? MSN Hotmail? http://www.hotmail.com
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> freq au freq. THz 
>
> a2F(freq)
>
>>
>> 1 1.0198717373890380E-003 3.355202476562948 
>
> 2.237529515947500
>
>> 2 1.0596152121671143E-003 3.485951667970094 
>
> 1.499468581009689
>
>> 3 1.0993586869451901E-003 3.616700859377241 
>
> 1.350706089637660
>
>> 4 1.1391021617232664E-003 3.747450050784387 
>
> 1.787859730300818
>
>> 5 1.1788456365013427E-003 3.878199242191533 
>
> 1.633521655247258
>
>> 6 1.2185891112794187E-003 4.008948433598680 
>
> 2.422545868169372
>
>> 7 1.2583325860574948E-003 4.139697625005826 
>
> 3.181579657060079
>
>> 8 1.2980760608355710E-003 4.270446816412972 
>
> 4.775643794216762
>
>> 9 1.3378195356136473E-003 4.401196007820118 
>
> 3.455151971299109
>
>> 10 1.3775630103917234E-003 4.531945199227264 
>
> 3.660159841903176
>
>> 11 1.4173064851697994E-003 4.662694390634410 
>
> 3.331080505617703
>
>> 12 1.4570499599478756E-003 4.793443582041556 
>
> 2.385202990990981
>
>> 13 1.4967934347259517E-003 4.924192773448703 
>
> 1.500343357387741
>
>> 14 1.5365369095040275E-003 5.054941964855849 
>
> 1.361790472536797
>
>> 15 1.5762803842821040E-003 5.185691156262996 
>
> 1.169814309637568
>
>> 16 1.6160238590601801E-003 5.316440347670142 
>
> 0.9833931057291112
>
>> 17 1.6557673338382564E-003 5.447189539077288 
>
> 0.9990683722507322
>
>> 18 1.6955108086163322E-003 5.577938730484434 
>
> 1.020410393873696
>
>> 19 1.7352542833944085E-003 5.708687921891580 
>
> 1.048469785644035
>
>> 20 1.7749977581724847E-003 5.839437113298726 
>
> 2.040019807863810
>
>> 21 1.8147412329505608E-003 5.970186304705873 
>
> 3.944271859907947
>
>> 22 1.8544847077286368E-003 6.100935496113019 
>
> 3.898784584719331
>
>> 23 1.8942281825067131E-003 6.231684687520165 
>
> 2.593718329665633
>
>> 24 1.9339716572847889E-003 6.362433878927312 
>
> 1.059836321559148
>
>> 25 1.9737151320628655E-003 6.493183070334458 
>
> 0.3946383516817085
>
>> 26 2.0134586068409415E-003 6.623932261741603 
>
> 0.2963668772225613
>
>> 27 2.0532020816190180E-003 6.754681453148750 
>
> 0.1797051121084532
>
>> 28 2.0929455563970940E-003 6.885430644555897 
>
> 8.5976271291996138E-002
>
>> 29 2.1326890311751696E-003 7.016179835963042 
>
> 6.8222080457730936E-002
>
>> 30 2.1724325059532461E-003 7.146929027370189 
>
> 0.0000000000000000E+000
>
>>
>> Total lambda 2.98
>>
>>
>>
>> freq au freq. THz 
>
> a2F(freq)
>
>>
>> 1 1.2438515240158456E-004 0.4092057423356754 
>
> 2.8869733143880708E-002
>
>> 2 1.7315545720475367E-004 0.5696516508351509 
>
> 2.3385781074569358E-002
>
>> 3 2.2192576200792278E-004 0.7300975593346266 
>
> 3.1993707502021920E-002
>
>> 4 2.7069606681109186E-004 0.8905434678341022 
>
> 3.5713934152708573E-002
>
>> 5 3.1946637161426099E-004 1.050989376333578 
>
> 6.1944858809984709E-002
>
>> 6 3.6823667641743008E-004 1.211435284833054 
>
> 5.2590079578703453E-002
>
>> 7 4.1700698122059920E-004 1.371881193332529 
>
> 7.4231431621878619E-002
>
>> 8 4.6577728602376833E-004 1.532327101832005 
>
> 9.1897992378171267E-002
>
>> 9 5.1454759082693746E-004 1.692773010331480 
>
> 9.6819575939830322E-002
>
>> 10 5.6331789563010650E-004 1.853218918830956 
>
> 0.1076133627499602
>
>> 11 6.1208820043327572E-004 2.013664827330432 
>
> 0.1174886803214625
>
>> 12 6.6085850523644476E-004 2.174110735829907 
>
> 0.1334868819605516
>
>> 13 7.0962881003961398E-004 2.334556644329383 
>
> 0.1172762277885431
>
>> 14 7.5839911484278293E-004 2.495002552828858 
>
> 0.1601624697992450
>
>> 15 8.0716941964595197E-004 2.655448461328334 
>
> 0.1496093643983267
>
>> 16 8.5593972444912119E-004 2.815894369827810 
>
> 0.1926870865091957
>
>> 17 9.0471002925229040E-004 2.976340278327286 
>
> 0.2265583611652895
>
>> 18 9.5348033405545944E-004 3.136786186826761 
>
> 0.2342125536731038
>
>> 19 1.0022506388586285E-003 3.297232095326236 
>
> 0.2536025477932173
>
>> 20 1.0510209436617977E-003 3.457678003825713 
>
> 0.2969967638092281
>
>> 21 1.0997912484649668E-003 3.618123912325188 
>
> 0.3988061602289276
>
>> 22 1.1485615532681359E-003 3.778569820824664 
>
> 0.7690110504535764
>
>> 23 1.1973318580713050E-003 3.939015729324139 
>
> 0.8837328494542188
>
>> 24 1.2461021628744742E-003 4.099461637823615 
>
> 1.071354565294684
>
>> 25 1.2948724676776433E-003 4.259907546323091 
>
> 0.7903395888522454
>
>> 26 1.3436427724808127E-003 4.420353454822566 
>
> 0.5783290412553221
>
>> 27 1.3924130772839816E-003 4.580799363322042 
>
> 0.5451969602494918
>
>> 28 1.4411833820871505E-003 4.741245271821517 
>
> 0.6573407717215089
>
>> 29 1.4899536868903196E-003 4.901691180320993 
>
> 0.4927796721997354
>
>> 30 1.5387239916934887E-003 5.062137088820468 
>
> 0.4898505017287321
>
>> 31 1.5874942964966579E-003 5.222582997319944 
>
> 0.4815007364165790
>
>> 32 1.6362646012998272E-003 5.383028905819420 
>
> 0.4951156582318729
>
>> 33 1.6850349061029959E-003 5.543474814318896 
>
> 0.6488168419863590
>
>> 34 1.7338052109061652E-003 5.703920722818371 
>
> 0.9696502950376715
>
>> 35 1.7825755157093339E-003 5.864366631317846 
>
> 0.9959555280125480
>
>> 36 1.8313458205125034E-003 6.024812539817323 
>
> 1.016992835820577
>
>> 37 1.8801161253156726E-003 6.185258448316798 
>
> 0.4001474208086026
>
>> 38 1.9288864301188418E-003 6.345704356816274 
>
> 0.1898949853003984
>
>> 39 1.9776567349220107E-003 6.506150265315750 
>
> 9.8287516753835096E-002
>
>> 40 2.0264270397251796E-003 6.666596173815225 
>
> 0.0000000000000000E+000
>
>>
>> total lambda 1.178
>>
>>
>>
>> PZ
>> 'Nb' 5.0 2 2 3 .F. 0 .T. ! ** 41.0 Niobio transformed from BHS
>> 2.410000 0.820000 3.741900 -2.741900
>> 0.830000 1.690000 2.010000
>> -0.721060000000000E+01 -0.373700000000000E+00 -0.185600000000000E+00
>> 0.776000000000000E-01 0.762000000000000E-01 0.198000000000000E-01
>> 0.680000 1.030000 1.350000
>> -0.660260000000000E+01 -0.864000000000000E+00 -0.545200000000000E+00
>> 0.161000000000000E-01 0.149000000000000E-01 0.212000000000000E-01
>> 3.620000 4.740000 5.570000
>> -0.238090000000000E+01 0.260200000000000E+00 0.288000000000000E-01
>> -0.238000000000000E-01 -0.757000000000000E-01 -0.479000000000000E-01
>> 41.00 -4.00000 0.06250 189 3
>> c
>> 0.26558108E-04 0.28270959E-04 0.30094279E-04 0.32035194E-04
>> 0.34101287E-04 0.36300632E-04 0.38641823E-04 0.41134008E-04
>> 0.43786926E-04 0.46610943E-04 0.49617094E-04 0.52817125E-04
>> 0.56223542E-04 0.59849655E-04 0.63709632E-04 0.67818559E-04
>> 0.72192490E-04 0.76848517E-04 0.81804835E-04 0.87080810E-04
>> 0.92697060E-04 0.98675532E-04 0.10503959E-03 0.11181409E-03
>> 0.11902552E-03 0.12670206E-03 0.13487370E-03 0.14357238E-03
>> 0.15283209E-03 0.16268902E-03 0.17318169E-03 0.18435110E-03
>> 0.19624091E-03 0.20889758E-03 0.22237058E-03 0.23671257E-03
>> 0.25197961E-03 0.26823136E-03 0.28553136E-03 0.30394722E-03
>> 0.32355095E-03 0.34441917E-03 0.36663348E-03 0.39028073E-03
>> 0.41545339E-03 0.44224990E-03 0.47077506E-03 0.50114045E-03
>> 0.53346486E-03 0.56787476E-03 0.60450480E-03 0.64349837E-03
>> 0.68500811E-03 0.72919658E-03 0.77623687E-03 0.82631328E-03
>> 0.87962213E-03 0.93637243E-03 0.99678685E-03 0.10611025E-02
>> 0.11295721E-02 0.12024646E-02 0.12800668E-02 0.13626842E-02
>> 0.14506424E-02 0.15442884E-02 0.16439921E-02 0.17501479E-02
>> 0.18631765E-02 0.19835265E-02 0.21116766E-02 0.22481379E-02
>> 0.23934558E-02 0.25482131E-02 0.27130324E-02 0.28885793E-02
>> 0.30755660E-02 0.32747545E-02 0.34869613E-02 0.37130613E-02
>> 0.39539934E-02 0.42107658E-02 0.44844624E-02 0.47762501E-02
>> 0.50873863E-02 0.54192285E-02 0.57732446E-02 0.61510242E-02
>> 0.65542930E-02 0.69849276E-02 0.74449743E-02 0.79366695E-02
>> 0.84624643E-02 0.90250533E-02 0.96274074E-02 0.10272813E-01
>> 0.10964920E-01 0.11707793E-01 0.12505979E-01 0.13364582E-01
>> 0.14289356E-01 0.15286815E-01 0.16364359E-01 0.17530436E-01
>> 0.18794730E-01 0.20168383E-01 0.21664278E-01 0.23297367E-01
>> 0.25085075E-01 0.27047797E-01 0.29209494E-01 0.31598425E-01
>> 0.34248048E-01 0.37198109E-01 0.40495979E-01 0.44198285E-01
>> 0.48372884E-01 0.53101244E-01 0.58481297E-01 0.64630783E-01
>> 0.71691119E-01 0.79831726E-01 0.89254641E-01 0.10019903E+00
>> 0.11294490E+00 0.12781473E+00 0.14517091E+00 0.16540587E+00
>> 0.18892001E+00 0.21608170E+00 0.24716264E+00 0.28224441E+00
>> 0.32109894E+00 0.36305988E+00 0.40692163E+00 0.45091914E+00
>> 0.49283953E+00 0.53027893E+00 0.56099250E+00 0.58322637E+00
>> 0.59591709E+00 0.59871013E+00 0.59183987E+00 0.57596317E+00
>> 0.55202083E+00 0.52114959E+00 0.48462794E+00 0.44383131E+00
>> 0.40018329E+00 0.35510151E+00 0.30994084E+00 0.26593959E+00
>> 0.22417154E+00 0.18550756E+00 0.15058983E+00 0.11982118E+00
>> 0.93370566E-01 0.71193969E-01 0.53068182E-01 0.38633497E-01
>> 0.27440353E-01 0.18994996E-01 0.12799866E-01 0.83857028E-02
>> 0.53338812E-02 0.32889959E-02 0.19627937E-02 0.11316214E-02
>> 0.62882186E-03 0.33603430E-03 0.17237553E-03 0.84683462E-04
>> 0.39729852E-04 0.17746346E-04 0.75224748E-05 0.30155030E-05
>> 0.11389082E-05 0.40366301E-06 0.13369256E-06 0.41189222E-07
>> 0.11748275E-07 0.30861089E-08 0.74291650E-09 0.16221986E-09
>> 0.31184030E-10 0.00000000E+00 0.00000000E+00 0.00000000E+00
>> 0.00000000E+00
>> Wavefunction 5p
>> 1 0.00
>> 0.80423491E-08 0.91131754E-08 0.10326581E-07 0.11701549E-07
>> 0.13259602E-07 0.15025108E-07 0.17025690E-07 0.19292649E-07
>> 0.21861451E-07 0.24772288E-07 0.28070700E-07 0.31808294E-07
>> 0.36043545E-07 0.40842718E-07 0.46280897E-07 0.52443165E-07
>> 0.59425936E-07 0.67338458E-07 0.76304528E-07 0.86464423E-07
>> 0.97977103E-07 0.11102269E-06 0.12580529E-06 0.14255618E-06
>> 0.16153745E-06 0.18304606E-06 0.20741853E-06 0.23503618E-06
>> 0.26633112E-06 0.30179296E-06 0.34197654E-06 0.38751055E-06
>> 0.43910741E-06 0.49757438E-06 0.56382622E-06 0.63889950E-06
>> 0.72396880E-06 0.82036511E-06 0.92959661E-06 0.10533724E-05
>> 0.11936289E-05 0.13525608E-05 0.15326546E-05 0.17367282E-05
>> 0.19679746E-05 0.22300118E-05 0.25269399E-05 0.28634049E-05
>> 0.32446712E-05 0.36767046E-05 0.41662652E-05 0.47210133E-05
>> 0.53496293E-05 0.60619498E-05 0.68691213E-05 0.77837749E-05
>> 0.88202239E-05 0.99946882E-05 0.11325548E-04 0.12833632E-04
>> 0.14542543E-04 0.16479030E-04 0.18673403E-04 0.21160012E-04
>> 0.23977786E-04 0.27170839E-04 0.30789166E-04 0.34889427E-04
>> 0.39535836E-04 0.44801168E-04 0.50767906E-04 0.57529536E-04
>> 0.65192018E-04 0.73875454E-04 0.83715984E-04 0.94867930E-04
>> 0.10750623E-03 0.12182922E-03 0.13806176E-03 0.15645879E-03
>> 0.17730942E-03 0.20094148E-03 0.22772679E-03 0.25808712E-03
>> 0.29250090E-03 0.33151098E-03 0.37573338E-03 0.42586727E-03
>> 0.48270641E-03 0.54715211E-03 0.62022814E-03 0.70309766E-03
>> 0.79708271E-03 0.90368648E-03 0.10246188E-02 0.11618257E-02
>> 0.13175229E-02 0.14942348E-02 0.16948397E-02 0.19226214E-02
>> 0.21813295E-02 0.24752495E-02 0.28092839E-02 0.31890472E-02
>> 0.36209773E-02 0.41124651E-02 0.46720082E-02 0.53093911E-02
>> 0.60358981E-02 0.68645666E-02 0.78104858E-02 0.88911540E-02
>> 0.10126902E-01 0.11541398E-01 0.13162250E-01 0.15021723E-01
>> 0.17157585E-01 0.19614118E-01 0.22443298E-01 0.25706184E-01
>> 0.29474520E-01 0.33832571E-01 0.38879185E-01 0.44730046E-01
>> 0.51520032E-01 0.59405487E-01 0.68566075E-01 0.79205661E-01
>> 0.91551344E-01 0.10584939E+00 0.12235633E+00 0.14132302E+00
>> 0.16296880E+00 0.18744332E+00 0.21477410E+00 0.24480202E+00
>> 0.27711315E+00 0.31098503E+00 0.34537397E+00 0.37896943E+00
>> 0.41032452E+00 0.43803812E+00 0.46093204E+00 0.47816152E+00
>> 0.48923152E+00 0.49394180E+00 0.49231313E+00 0.48453536E+00
>> 0.47094573E+00 0.45202351E+00 0.42838471E+00 0.40076901E+00
>> 0.37001725E+00 0.33704027E+00 0.30278093E+00 0.26817164E+00
>> 0.23409069E+00 0.20132254E+00 0.17052492E+00 0.14220639E+00
>> 0.11671571E+00 0.94243430E-01 0.74834207E-01 0.58407430E-01
>> 0.44783107E-01 0.33709870E-01 0.24891743E-01 0.18015526E-01
>> 0.12760914E-01 0.88380761E-02 0.59821813E-02 0.39525332E-02
>> 0.25451067E-02 0.15944333E-02 0.97002682E-03 0.57199680E-03
>> 0.32623901E-03 0.17957709E-03 0.95173253E-04 0.48443393E-04
>> 0.23617994E-04 0.10997284E-04 0.48756322E-05 0.20506394E-05
>> 0.81455411E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00
>> 0.00000000E+00
>> Wavefunction 4d
>> 2 3.00
>> 0.12106738E-09 0.14603513E-09 0.17615200E-09 0.21247987E-09
>> 0.25630097E-09 0.30915961E-09 0.37291960E-09 0.44982922E-09
>> 0.54260040E-09 0.65450437E-09 0.78948699E-09 0.95230794E-09
>> 0.11487085E-08 0.13856139E-08 0.16713779E-08 0.20160767E-08
>> 0.24318649E-08 0.29334038E-08 0.35383781E-08 0.42681200E-08
>> 0.51483611E-08 0.62101396E-08 0.74908952E-08 0.90357888E-08
>> 0.10899295E-07 0.13147123E-07 0.15858534E-07 0.19129135E-07
>> 0.23074251E-07 0.27832990E-07 0.33573150E-07 0.40497134E-07
>> 0.48849088E-07 0.58923508E-07 0.71075625E-07 0.85733931E-07
>> 0.10341529E-06 0.12474314E-06 0.15046953E-06 0.18150156E-06
>> 0.21893342E-06 0.26408497E-06 0.31854823E-06 0.38424355E-06
>> 0.46348729E-06 0.55907352E-06 0.67437248E-06 0.81344941E-06
>> 0.98120788E-06 0.11835626E-05 0.14276481E-05 0.17220698E-05
>> 0.20772079E-05 0.25055828E-05 0.30222964E-05 0.36455646E-05
>> 0.43973590E-05 0.53041810E-05 0.63979957E-05 0.77173580E-05
>> 0.93087704E-05 0.11228321E-04 0.13543659E-04 0.16336375E-04
>> 0.19704875E-04 0.23767842E-04 0.28668411E-04 0.34579208E-04
>> 0.41708412E-04 0.50307077E-04 0.60677953E-04 0.73186113E-04
>> 0.88271766E-04 0.10646570E-03 0.12840788E-03 0.15486986E-03
>> 0.18678177E-03 0.22526485E-03 0.27167055E-03 0.32762766E-03
>> 0.39509901E-03 0.47644965E-03 0.57452886E-03 0.69276870E-03
>> 0.83530246E-03 0.10071068E-02 0.12141723E-02 0.14637082E-02
>> 0.17643870E-02 0.21266382E-02 0.25629982E-02 0.30885287E-02
>> 0.37213151E-02 0.44830586E-02 0.53997790E-02 0.65026455E-02
>> 0.78289556E-02 0.94232827E-02 0.11338816E-01 0.13638908E-01
>> 0.16398856E-01 0.19707915E-01 0.23671547E-01 0.28413874E-01
>> 0.34080275E-01 0.40840011E-01 0.48888685E-01 0.58450250E-01
>> 0.69778129E-01 0.83154849E-01 0.98889373E-01 0.11731111E+00
>> 0.13875933E+00 0.16356641E+00 0.19203341E+00 0.22439605E+00
>> 0.26077988E+00 0.30114398E+00 0.34521490E+00 0.39241712E+00
>> 0.44181325E+00 0.49207705E+00 0.54152887E+00 0.58826010E+00
>> 0.63034947E+00 0.66613074E+00 0.69442746E+00 0.71466095E+00
>> 0.72678932E+00 0.73112594E+00 0.72815165E+00 0.71841618E+00
>> 0.70253756E+00 0.68123129E+00 0.65530135E+00 0.62558345E+00
>> 0.59287831E+00 0.55791038E+00 0.52131883E+00 0.48366897E+00
>> 0.44547075E+00 0.40719309E+00 0.36927281E+00 0.33211726E+00
>> 0.29610235E+00 0.26156820E+00 0.22881436E+00 0.19809541E+00
>> 0.16961747E+00 0.14353542E+00 0.11995106E+00 0.98911980E-01
>> 0.80411652E-01 0.64390999E-01 0.50741867E-01 0.39312643E-01
>> 0.29916004E-01 0.22338450E-01 0.16350958E-01 0.11719900E-01
>> 0.82172747E-02 0.56294389E-02 0.37637187E-02 0.24526153E-02
>> 0.15556211E-02 0.95894085E-03 0.57355942E-03 0.33227849E-03
>> 0.18602211E-03 0.10042006E-03 0.52180064E-04 0.26039697E-04
>> 0.12443422E-04 0.56732349E-05 0.00000000E+00 0.00000000E+00
>> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
>> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
>> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
>> 0.00000000E+00
>
>
>
> _________________________________________________________________
> ?????????????? MSN Messenger: http://messenger.msn.com/cn
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>





From giannozz at nest.sns.it  Mon Mar 31 15:23:17 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 31 Mar 2003 15:23:17 +0200
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <3E86BAE3.5010400@tcd.ie>
References: <20030330073416.98704.qmail@web80402.mail.yahoo.com> <3E86BAE3.5010400@tcd.ie>
Message-ID: <200303311523.17363.giannozz@nest.sns.it>

Hi Gosia

> No, it is not not correct. Look to the definition of el-ph
> in one of Savrasov's papers and you will see that that there is
> double delta on Fermi surface. You can split the integration over
> phonon vectors (q-points) and over electron momentum (k-points)
> if you first  integrate over phonons and later over electrons.
> Not the other way around. Just because there is delta_k+q delta_k .

the el-ph coefficients in PWscf are presently calculated by performing
the sum over k at a given q, then summing the results over q. Maybe
I haven't understood your point: are you implying that this is not correct?
While I agree that the present implementation is dumb and ineffective,
I don't see anything wrong with it. 

> You try to integrate delta_k * delta_q  or delta_k+q * delta_q
> if I understand correctly your e-mail.
> If you start from the integration over k first then at q=0 you meet
> the problem of delta_k*delta_k+0 which is mathematically not defined.

A gaussian broadening scheme is used to deal with the double delta. 
In this scheme, the double delta should be defined also for q=0.  Maybe 
what bothers you is that in the q=0 limit the function to be summed 
contains a 1/\omega^2 term. I "solved" the problem by averaging over
translated grids (that do not include q=0). For an estimate of \lambda - 
that is what most people want - this should be good enough. For an 
accurate value of \lambda, I don't know, but getting an accurate value 
of \lambda is difficult anyway

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19





From giannozz at nest.sns.it  Mon Mar 31 16:00:09 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 31 Mar 2003 16:00:09 +0200
Subject: [Pw_forum] installation Error
In-Reply-To: <20030329200340.52755.qmail@web80407.mail.yahoo.com>
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com>
Message-ID: <200303311600.09788.giannozz@nest.sns.it>

Hi

> The "-w" flag should be added to compiler options
> (FFLAGS) in order to avoid warning messages

interesting!

>What concerns underscores, you can try add the
>
> -DADD_BLAS_ONE_UNDERSCORE
>
> flag to CPPFLAGS. Besides, your FFTW library should be
> linked before the MKL-one.

I don't think either will help: only FFTW symbols are missing, 
and they have nothing to do with MKL. What has to be done 
is explained in the manual: 
1) find how many underscores there are in library symbols,
2) define in CPPFLAGS those symbols with one underscore
less than they have (one is added by the compiler).

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From yanming_ma at hotmail.com  Mon Mar 31 16:01:02 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Mon, 31 Mar 2003 22:01:02 +0800
Subject: [Pw_forum] Electron-phonon coupling
Message-ID: <F109TIVvLVKi3s1wsXZ0001ba00@hotmail.com>

Dear Gosia,

Thanks for your help.

Yanming Ma

_________________________________________________________________
?????????????? MSN Messenger:  http://messenger.msn.com/cn  



From wierzbom at tcd.ie  Mon Mar 31 17:30:24 2003
From: wierzbom at tcd.ie (Malgorzata Wierzbowska)
Date: Mon, 31 Mar 2003 16:30:24 +0100
Subject: [Pw_forum] Electron-phonon coupling
References: <20030330073416.98704.qmail@web80402.mail.yahoo.com> <3E86BAE3.5010400@tcd.ie> <200303311523.17363.giannozz@nest.sns.it>
Message-ID: <3E885F10.5000002@tcd.ie>

Hi Paolo,

Everything what you write is correct for "smearing" kind
of summation which is implemented know. Except that
probably you mistyped summation over k and q with
what should be k and k+q (which is done in the present version of the code).

But my reply was to the question about using tetrahedron method  on top
of the result of summation over k. It wouldn't be correct because in that
case we would sum k and q not k and k+q.

So once again if the method for both summations is consistent it works.
But we can't mix it. And summation over q only in the definition of el-ph
does not exist. We always have k together with q. But we can find weghts
for all k and fixed q with broadenning technique and later use them
for summation in total lambda. So there is no need at present to mix it with
tetrahedrons. If we want tetrahedrons we should use them for both deltas 
not only
at the end.

About double delta problem: yes, you are write with broadenning it is 
not a problem.
But again a question by Eyvaz was about tetrahedrons.

Gosia



Paolo Giannozzi wrote:

>Hi Gosia
>
>>No, it is not not correct. Look to the definition of el-ph
>>in one of Savrasov's papers and you will see that that there is
>>double delta on Fermi surface. You can split the integration over
>>phonon vectors (q-points) and over electron momentum (k-points)
>>if you first  integrate over phonons and later over electrons.
>>Not the other way around. Just because there is delta_k+q delta_k .
>>
>
>the el-ph coefficients in PWscf are presently calculated by performing
>the sum over k at a given q, then summing the results over q. Maybe
>I haven't understood your point: are you implying that this is not correct?
>While I agree that the present implementation is dumb and ineffective,
>I don't see anything wrong with it. 
>
>>You try to integrate delta_k * delta_q  or delta_k+q * delta_q
>>if I understand correctly your e-mail.
>>If you start from the integration over k first then at q=0 you meet
>>the problem of delta_k*delta_k+0 which is mathematically not defined.
>>
>
>A gaussian broadening scheme is used to deal with the double delta. 
>In this scheme, the double delta should be defined also for q=0.  Maybe 
>what bothers you is that in the q=0 limit the function to be summed 
>contains a 1/\omega^2 term. I "solved" the problem by averaging over
>translated grids (that do not include q=0). For an estimate of \lambda - 
>that is what most people want - this should be good enough. For an 
>accurate value of \lambda, I don't know, but getting an accurate value 
>of \lambda is difficult anyway
>
>Paolo
>





From mpayami at seai.neda.net.ir  Sun Mar 30 21:19:29 2003
From: mpayami at seai.neda.net.ir (Mahmoud Payami)
Date: Sun, 30 Mar 2003 23:49:29 +0430
Subject: [Pw_forum] installation Error
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com>
Message-ID: <000b01c2f704$ffe4a6a0$0501a8c0@ctpmseai>

Dear Eyvaz and PWSCF users and developers,

Thank you very much for your suggestions. I followed as you suggested
but the following errors appeared:
------------------------------------

142 Lines Compiled
ifc -o pw.x pwcom.o para.o aainit.o addusdens.o addusforce.o addusstress.o
add_vuspsi.o allocate.o allocate_fft.o allocate_locpot.o allocate_nlpot.o
allocate_wfc.o allowed.o atomic_rho.o atomic_wfc.o bachel.o becmod.o bfgs.o
broadcast.o c_bands.o ccalbec.o ccgdiagg.o cdiagh.o cdiaghg.o cdiisg.o
cegterg.o cft_3.o cft3.o cft3s.o cft.o cft_fftw.o cfts_3.o cft_sgi.o
cft_sp.o cft_sun.o cft_t3e.o cgather_sym.o c_gemm.o cgramg1.o checkallsym.o
check.o checksym.o cinitcgg.o clocks.o constrain.o conv_to_num.o coset.o
cryst_to_car.o cubicsym.o data_structure.o date_and_tim.o davcio.o delta_e.o
deriv_drhoc.o diropn.o divide_et_impera.o divide.o d_matrix.o dndepsilon.o
dndtau.o dprojdepsilon.o dprojdtau.o dqvan2.o drhoc.o dsum.o dvloc_of_g.o
dylmr2.o dynamics.o efermig.o efermit.o electrons.o eqvect.o erf.o error.o
error_handler.o estimate.o ewald.o fft_scatter.o fftw.o force_cc.o
force_corr.o force_ew.o force_hub.o force_lc.o forces.o force_us.o funct.o
functionals.o gather.o gen_at_dj.o gen_at_dy.o gen_us_dj.o gen_us_dy.o
ggen.o gk_sort.o good_fft_dimension.o g_psi.o g_psi_mod.o gradcorr.o
gweights.o h_1psi.o hexsym.o hinit0.o hinit1.o h_psi.o hpsort.o init_ns.o
init_pool.o init_run.o init_us_1.o init_us_2.o init_vloc.o input.o
interpolate.o invmat.o io.o ions.o io_pot.o irrek.o iweights.o kpoint_grid.o
latgen.o lchk_tauxk.o linmin.o lsda_functionals.o maximum.o mix_pot.o
mix_rho.o mode_group.o move_ions.o multable.o newd.o new_ns.o
n_plane_waves.o openfil.o orthoatwfc.o ortho.o pencils.o poolbcast.o
poolextreme.o poolrecover.o poolreduce.o poolscatter.o potinit.o
print_clock_pw.o psymrho.o punch.o pwscf.o qvan2.o random.o
read_conf_from_file.o read_file.o readin.o read_ncpp.o readnewvan.o
read_pseudo.o readvan.o recips.o reduce.o remove_atomic_rho.o restart.o
restart_from_file.o restart_in_electrons.o restart_in_ions.o rgen.o
rho2zeta.o rotate_wfc.o ruotaijk.o s_1psi.o saveall.o save_in_cbands.o
save_in_electrons.o save_in_ions.o s_axis_to_ca.o scala_cdiag.o
scala_cdiaghg.o scala_utils.o scale_h.o scatter.o scnds.o scopy_t3e.o
seqopn.o set_fft_dim.o set_kplusq.o set_kup_and_kdw.o setlocal.o
set_pencils.o setqf.o set_rhoc.o setup.o setupkpt.o setv.o set_vrs.o sgama.o
sgam_at.o sgam_ph.o s_gemm.o show_memory.o simpson.o smallg_q.o sph_bes.o
s_psi.o startup.o stop_pw.o stres_cc.o stres_ewa.o stres_gradcorr.o
stres_har.o stres_hub.o stres_knl.o stres_loc.o stress.o stres_us.o
struct_fact.o sum_band.o sumkg.o sumkt.o summary.o swap.o symrho.o symtns.o
symvect.o tabd.o trntns.o trnvecc.o trnvect.o tweights.o update_pot.o
updathes.o upf_to_internal.o usnldiag.o vcsmd.o vcsubs.o vhpsi.o vloc_of_g.o
v_of_rho.o volume.o vpack.o w0gauss.o w1gauss.o wfcinit.o wgauss.o
which_dft.o write_config_to_file.o write_ns.o ylmr2.o ../Modules/*.o -Vaxlib
/usr/local/lib/libfftw3.a -lguide /opt/intel/mkl/lib/32/libmkl_lapack.a
/opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
addusforce.o: In function `addusforce_':
addusforce.o(.text+0x1b37): undefined reference to `ddot__'
addusstress.o: In function `addusstres_':
addusstress.o(.text+0x126a): undefined reference to `ddot__'
add_vuspsi.o: In function `add_vuspsi_':
add_vuspsi.o(.text+0x619): undefined reference to `zgemm__'
atomic_wfc.o: In function `atomic_wfc_':
atomic_wfc.o(.text+0x1a46): undefined reference to `dscal__'
bfgs.o: In function `bfgs_':
bfgs.o(.text+0x532): undefined reference to `ddot__'
bfgs.o(.text+0x5df): undefined reference to `daxpy__'
bfgs.o(.text+0x635): undefined reference to `dcopy__'
bfgs.o(.text+0xe47): undefined reference to `dscal__'
bfgs.o(.text+0xed9): undefined reference to `dgemv__'
bfgs.o(.text+0xef6): undefined reference to `ddot__'
bfgs.o(.text+0xf29): undefined reference to `dscal__'
bfgs.o(.text+0xf4a): undefined reference to `ddot__'
bfgs.o(.text+0xfdc): undefined reference to `dcopy__'
bfgs.o(.text+0xff9): undefined reference to `ddot__'
bfgs.o(.text+0x102c): undefined reference to `dscal__'
bfgs.o(.text+0x104d): undefined reference to `ddot__'
bfgs.o(.text+0x1093): undefined reference to `daxpy__'
bfgs.o(.text+0x10e0): undefined reference to `dcopy__'
c_bands.o: In function `c_bands_':
c_bands.o(.text+0x5e7): undefined reference to `dscal__'
ccalbec.o: In function `ccalbec_':
ccalbec.o(.text+0x71): undefined reference to `zgemm__'
ccgdiagg.o: In function `ccgdiagg_':
ccgdiagg.o(.text+0x200): undefined reference to `zdotc__'
ccgdiagg.o(.text+0x3ad): undefined reference to `zaxpy__'
ccgdiagg.o(.text+0x481): undefined reference to `dscal__'
ccgdiagg.o(.text+0x582): undefined reference to `ddot__'
ccgdiagg.o(.text+0x8bc): undefined reference to `ddot__'
ccgdiagg.o(.text+0x948): undefined reference to `ddot__'
ccgdiagg.o(.text+0x9ed): undefined reference to `daxpy__'
ccgdiagg.o(.text+0xaf9): undefined reference to `zdotc__'
ccgdiagg.o(.text+0xc2b): undefined reference to `zaxpy__'
ccgdiagg.o(.text+0xce3): undefined reference to `zaxpy__'
ccgdiagg.o(.text+0xd80): undefined reference to `ddot__'
ccgdiagg.o(.text+0xdfe): undefined reference to `zcopy__'
ccgdiagg.o(.text+0xf34): undefined reference to `ddot__'
ccgdiagg.o(.text+0xfcf): undefined reference to `dscal__'
ccgdiagg.o(.text+0x104c): undefined reference to `daxpy__'
ccgdiagg.o(.text+0x10ec): undefined reference to `daxpy__'
ccgdiagg.o(.text+0x11f0): undefined reference to `ddot__'
ccgdiagg.o(.text+0x127b): undefined reference to `ddot__'
ccgdiagg.o(.text+0x130f): undefined reference to `ddot__'
ccgdiagg.o(.text+0x1479): undefined reference to `dscal__'
ccgdiagg.o(.text+0x14fe): undefined reference to `daxpy__'
ccgdiagg.o(.text+0x158b): undefined reference to `dscal__'
ccgdiagg.o(.text+0x161c): undefined reference to `daxpy__'
ccgdiagg.o(.text+0x1681): undefined reference to `dscal__'
ccgdiagg.o(.text+0x1712): undefined reference to `daxpy__'
ccgdiagg.o(.text+0x18d7): undefined reference to `zcopy__'
ccgdiagg.o(.text+0x1951): undefined reference to `zcopy__'
ccgdiagg.o(.text+0x19d7): undefined reference to `zcopy__'
ccgdiagg.o(.text+0x1b47): undefined reference to `zcopy__'
cdiagh.o: In function `cdiagh_':
cdiagh.o(.text+0x94): undefined reference to `zcopy__'
cdiagh.o(.text+0x12d): undefined reference to `zheev__'
cdiaghg.o: In function `cdiaghg_':
cdiaghg.o(.text+0x140): undefined reference to `zcopy__'
cdiaghg.o(.text+0x180): undefined reference to `zcopy__'
cdiaghg.o(.text+0x220): undefined reference to `zhegv__'
cdiisg.o: In function `cdiisg_':
cdiisg.o(.text+0x9ca): undefined reference to `zcopy__'
cdiisg.o(.text+0xf4b): undefined reference to `zcopy__'
cdiisg.o(.text+0x115a): undefined reference to `zdotc__'
cdiisg.o(.text+0x128a): undefined reference to `dscal__'
cdiisg.o(.text+0x1325): undefined reference to `dscal__'
cdiisg.o(.text+0x13c0): undefined reference to `dscal__'
cdiisg.o(.text+0x148a): undefined reference to `zdotc__'
cdiisg.o(.text+0x1743): undefined reference to `zcopy__'
cdiisg.o(.text+0x186d): undefined reference to `zaxpy__'
cdiisg.o(.text+0x1a07): undefined reference to `zdotc__'
cdiisg.o(.text+0x1bf1): undefined reference to `zdotc__'
cdiisg.o(.text+0x29c7): undefined reference to `zaxpy__'
cdiisg.o(.text+0x2cc5): undefined reference to `zaxpy__'
cdiisg.o(.text+0x2dce): undefined reference to `zaxpy__'
cdiisg.o(.text+0x3437): undefined reference to `zaxpy__'
cdiisg.o(.text+0x3510): undefined reference to `zaxpy__'
cdiisg.o(.text+0x3859): undefined reference to `zcopy__'
cdiisg.o(.text+0x3b1b): undefined reference to `zdotc__'
cdiisg.o(.text+0x3c07): undefined reference to `zdotc__'
cdiisg.o(.text+0x3d73): undefined reference to `zdotc__'
cdiisg.o(.text+0x3e5f): undefined reference to `zdotc__'
cdiisg.o(.text+0x4192): undefined reference to `zcopy__'
cdiisg.o(.text+0x4282): undefined reference to `zaxpy__'
cegterg.o: In function `cegterg_':
cegterg.o(.text+0xa42): undefined reference to `zgemm__'
cegterg.o(.text+0xcf2): undefined reference to `zgemm__'
cegterg.o(.text+0x1101): undefined reference to `zgemv__'
cegterg.o(.text+0x11a3): undefined reference to `zgemv__'
cegterg.o(.text+0x126a): undefined reference to `zdotc__'
cegterg.o(.text+0x135b): undefined reference to `dscal__'
cegterg.o(.text+0x159d): undefined reference to `zgemm__'
cegterg.o(.text+0x168a): undefined reference to `zgemm__'
cegterg.o(.text+0x1e60): undefined reference to `zgemm__'
cegterg.o(.text+0x1e93): undefined reference to `zcopy__'
cegterg.o(.text+0x1ef1): undefined reference to `zgemm__'
cegterg.o(.text+0x1f27): undefined reference to `zcopy__'
cegterg.o(.text+0x1f96): undefined reference to `zgemm__'
cegterg.o(.text+0x1fe9): undefined reference to `zcopy__'
cegterg.o(.text+0x2274): undefined reference to `dcopy__'
cft_3.o: In function `cft_3_':
cft_3.o(.text+0xe4): undefined reference to `fftw3d_f77_create_plan_'
cft_3.o(.text+0x10d): undefined reference to `fftwnd_f77_one_'
cft_3.o(.text+0x169): undefined reference to `dscal__'
cft_fftw.o: In function `cft_1_':
cft_fftw.o(.text+0x5d): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x80): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0xc2): undefined reference to `dscal__'
cft_fftw.o: In function `cft_1s_':
cft_fftw.o(.text+0x167): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x186): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x1c6): undefined reference to `dscal__'
cft_fftw.o: In function `cft_2_':
cft_fftw.o(.text+0x2f1): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x328): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x355): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x3b2): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x415): undefined reference to `dscal__'
cft_fftw.o(.text+0x458): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x4b1): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x4f0): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x527): undefined reference to `fftw_f77_'
cft_fftw.o: In function `cft_2s_':
cft_fftw.o(.text+0x6bc): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x6f4): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x721): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x78c): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x7ec): undefined reference to `dscal__'
cft_fftw.o(.text+0x829): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x89d): undefined reference to `fftw_f77_'
cft_fftw.o(.text+0x8dc): undefined reference to `fftw_f77_create_plan_'
cft_fftw.o(.text+0x914): undefined reference to `fftw_f77_'
cgramg1.o: In function `cgramg1_':
cgramg1.o(.text+0xea): undefined reference to `zdotc__'
cgramg1.o(.text+0x20d): undefined reference to `zaxpy__'
cgramg1.o(.text+0x2a3): undefined reference to `zaxpy__'
cgramg1.o(.text+0x339): undefined reference to `zaxpy__'
cgramg1.o(.text+0x3c9): undefined reference to `ddot__'
cgramg1.o(.text+0x505): undefined reference to `dscal__'
cgramg1.o(.text+0x53e): undefined reference to `dscal__'
cgramg1.o(.text+0x57b): undefined reference to `dscal__'
cinitcgg.o: In function `cinitcgg_':
cinitcgg.o(.text+0x185): undefined reference to `ddot__'
cinitcgg.o(.text+0x29c): undefined reference to `ddot__'
cinitcgg.o(.text+0x3a4): undefined reference to `zdotc__'
cinitcgg.o(.text+0x4f8): undefined reference to `zdotc__'
cinitcgg.o(.text+0x802): undefined reference to `zdotu__'
constrain.o: In function `constrain_':
constrain.o(.text+0xe9): undefined reference to `ddot__'
dndepsilon.o: In function `dndepsilon_':
dndepsilon.o(.text+0xd51): undefined reference to `zdotc__'
dndtau.o: In function `dndtau_':
dndtau.o(.text+0xb61): undefined reference to `zdotc__'
dprojdepsilon.o: In function `dprojdepsilon_':
dprojdepsilon.o(.text+0x19cd): undefined reference to `zdotc__'
dprojdepsilon.o(.text+0x1a9c): undefined reference to `zdotc__'
dprojdepsilon.o(.text+0x1b6e): undefined reference to `zdotc__'
dprojdtau.o: In function `dprojdtau_':
dprojdtau.o(.text+0xb7b): undefined reference to `zgemm__'
dprojdtau.o(.text+0xffc): undefined reference to `zdotc__'
dprojdtau.o(.text+0x116a): undefined reference to `zdotc__'
dprojdtau.o(.text+0x11f2): undefined reference to `zdotc__'
dylmr2.o: In function `dylmr2_':
dylmr2.o(.text+0x39a): undefined reference to `dcopy__'
dylmr2.o(.text+0x758): undefined reference to `daxpy__'
dynamics.o: In function `dynamics_':
dynamics.o(.text+0x9b1): undefined reference to `dcopy__'
dynamics.o(.text+0xa61): undefined reference to `dcopy__'
electrons.o: In function `electrons_':
electrons.o(.text+0x2de): undefined reference to `dcopy__'
electrons.o(.text+0xc77): undefined reference to `daxpy__'
electrons.o(.text+0xf40): undefined reference to `dcopy__'
electrons.o(.text+0x18b4): undefined reference to `dcopy__'
force_corr.o: In function `force_corr_':
force_corr.o(.text+0x15e): undefined reference to `daxpy__'
force_lc.o: In function `force_lc_':
force_lc.o(.text+0xe2): undefined reference to `dcopy__'
force_lc.o(.text+0x14c): undefined reference to `daxpy__'
force_us.o: In function `force_us_':
force_us.o(.text+0x1518): undefined reference to `zdotc__'
gen_at_dy.o: In function `gen_at_dy_':
gen_at_dy.o(.text+0xaee): undefined reference to `daxpy__'
gen_us_dy.o: In function `gen_us_dy_':
gen_us_dy.o(.text+0x9c9): undefined reference to `daxpy__'
gradcorr.o: In function `gradcorr_':
gradcorr.o(.text+0xe6): undefined reference to `daxpy__'
gradcorr.o(.text+0x8e6): undefined reference to `daxpy__'
gradcorr.o: In function `gradient_':
gradcorr.o(.text+0x1020): undefined reference to `dcopy__'
gradcorr.o(.text+0x1368): undefined reference to `daxpy__'
gradcorr.o: In function `grad_dot_':
gradcorr.o(.text+0x1500): undefined reference to `dcopy__'
init_us_1.o: In function `init_us_1_':
init_us_1.o(.text+0x2c58): undefined reference to `dscal__'
interpolate.o: In function `interpolate_':
interpolate.o(.text+0x47): undefined reference to `dcopy__'
interpolate.o(.text+0x61f): undefined reference to `dcopy__'
invmat.o: In function `invmat_':
invmat.o(.text+0x38): undefined reference to `dcopy__'
invmat.o(.text+0x4f): undefined reference to `dgetrf__'
invmat.o(.text+0x97): undefined reference to `dgetri__'
irrek.o: In function `irrek_':
irrek.o(.text+0x75e): undefined reference to `dscal__'
mix_pot.o: In function `mix_potential_':
mix_pot.o(.text+0x177): undefined reference to `dnrm2__'
mix_pot.o(.text+0x524): undefined reference to `dnrm2__'
mix_pot.o(.text+0x5a8): undefined reference to `dscal__'
mix_pot.o(.text+0x624): undefined reference to `dscal__'
mix_pot.o(.text+0x670): undefined reference to `dcopy__'
mix_pot.o(.text+0x999): undefined reference to `ddot__'
mix_pot.o(.text+0xabc): undefined reference to `dsytrf__'
mix_pot.o(.text+0xb04): undefined reference to `dsytri__'
mix_pot.o(.text+0xce0): undefined reference to `ddot__'
mix_pot.o(.text+0x1147): undefined reference to `dcopy__'
mix_pot.o(.text+0x11dc): undefined reference to `dcopy__'
mix_rho.o: In function `mix_rho_':
mix_rho.o(.text+0x3ae): undefined reference to `dcopy__'
mix_rho.o(.text+0x55b): undefined reference to `dcopy__'
mix_rho.o(.text+0xf7e): undefined reference to `dcopy__'
mix_rho.o(.text+0x1238): undefined reference to `daxpy__'
mix_rho.o(.text+0x1678): undefined reference to `daxpy__'
mix_rho.o(.text+0x16f4): undefined reference to `daxpy__'
mix_rho.o(.text+0x180f): undefined reference to `daxpy__'
mix_rho.o(.text+0x1910): undefined reference to `daxpy__'
mix_rho.o(.text+0x1964): undefined reference to `dcopy__'
mix_rho.o(.text+0x1999): undefined reference to `dcopy__'
mix_rho.o(.text+0x19ec): undefined reference to `dcopy__'
mix_rho.o(.text+0x1a32): undefined reference to `dcopy__'
mix_rho.o(.text+0x2486): undefined reference to `dsytrf__'
mix_rho.o(.text+0x24d7): undefined reference to `dsytri__'
mix_rho.o(.text+0x2956): undefined reference to `daxpy__'
mix_rho.o(.text+0x29da): undefined reference to `daxpy__'
mix_rho.o(.text+0x2af0): undefined reference to `daxpy__'
mix_rho.o(.text+0x2bf9): undefined reference to `daxpy__'
mix_rho.o(.text+0x2d44): undefined reference to `dcopy__'
mix_rho.o(.text+0x2e3d): undefined reference to `dcopy__'
mix_rho.o(.text+0x2efc): undefined reference to `dcopy__'
mix_rho.o(.text+0x2f73): undefined reference to `dcopy__'
mix_rho.o(.text+0x30d0): undefined reference to `daxpy__'
mix_rho.o(.text+0x3433): undefined reference to `daxpy__'
mix_rho.o(.text+0x34c0): undefined reference to `daxpy__'
mix_rho.o: In function `approx_screening2_':
mix_rho.o(.text+0x6573): undefined reference to `dscal__'
mix_rho.o(.text+0x78e0): undefined reference to `dcopy__'
mix_rho.o(.text+0x7918): undefined reference to `dsytrf__'
mix_rho.o(.text+0x7969): undefined reference to `dsytri__'
mix_rho.o(.text+0x80d4): undefined reference to `daxpy__'
mix_rho.o(.text+0x8157): undefined reference to `daxpy__'
move_ions.o: In function `new_force_':
move_ions.o(.text+0x34d): undefined reference to `ddot__'
move_ions.o(.text+0x38d): undefined reference to `daxpy__'
move_ions.o(.text+0x3bb): undefined reference to `ddot__'
move_ions.o(.text+0x92e): undefined reference to `ddot__'
move_ions.o: In function `check_constrain_':
move_ions.o(.text+0xabe): undefined reference to `daxpy__'
newd.o: In function `newd_':
newd.o(.text+0x1b58): undefined reference to `ddot__'
new_ns.o: In function `new_ns_':
new_ns.o(.text+0xbeb): undefined reference to `zdotc__'
orthoatwfc.o: In function `orthoatwfc_':
orthoatwfc.o(.text+0x6c2): undefined reference to `zgemm__'
orthoatwfc.o(.text+0xcb0): undefined reference to `zgemv__'
orthoatwfc.o(.text+0xd52): undefined reference to `zcopy__'
potinit.o: In function `potinit_':
potinit.o(.text+0x3ca): undefined reference to `daxpy__'
potinit.o(.text+0xcf9): undefined reference to `dcopy__'
potinit.o(.text+0x1045): undefined reference to `dcopy__'
remove_atomic_rho.o: In function `remove_atomic_rho_':
remove_atomic_rho.o(.text+0x105): undefined reference to `dscal__'
remove_atomic_rho.o(.text+0x16f): undefined reference to `daxpy__'
rgen.o: In function `rgen_':
rgen.o(.text+0x48): undefined reference to `dnrm2__'
rgen.o(.text+0x8d): undefined reference to `dnrm2__'
rgen.o(.text+0xd1): undefined reference to `dnrm2__'
rotate_wfc.o: In function `rotate_wfc_':
rotate_wfc.o(.text+0x3bf): undefined reference to `zgemm__'
rotate_wfc.o(.text+0x44e): undefined reference to `zgemm__'
rotate_wfc.o(.text+0x575): undefined reference to `zgemm__'
scale_h.o: In function `scale_h_':
scale_h.o(.text+0x323): undefined reference to `dscal__'
scale_h.o(.text+0x3b8): undefined reference to `dscal__'
smallg_q.o: In function `smallg_q_':
smallg_q.o(.text+0x63): undefined reference to `dcopy__'
smallg_q.o(.text+0x19b): undefined reference to `dscal__'
s_psi.o: In function `s_psi_':
s_psi.o(.text+0x52): undefined reference to `zcopy__'
s_psi.o(.text+0x63a): undefined reference to `zgemm__'
stres_gradcorr.o: In function `stres_gradcorr_':
stres_gradcorr.o(.text+0xda): undefined reference to `daxpy__'
stres_gradcorr.o(.text+0x8a7): undefined reference to `dscal__'
stres_gradcorr.o(.text+0x8cf): undefined reference to `daxpy__'
stres_gradcorr.o(.text+0x936): undefined reference to `daxpy__'
stres_har.o: In function `stres_har_':
stres_har.o(.text+0x279): undefined reference to `daxpy__'
stres_loc.o: In function `stres_loc_':
stres_loc.o(.text+0x19d): undefined reference to `daxpy__'
stres_us.o: In function `stres_us_':
stres_us.o(.text+0x13df): undefined reference to `zaxpy__'
stres_us.o(.text+0x170b): undefined reference to `ddot__'
stres_us.o(.text+0x203f): undefined reference to `zaxpy__'
stres_us.o(.text+0x2309): undefined reference to `ddot__'
symtns.o: In function `symtns_':
symtns.o(.text+0x1a1): undefined reference to `dscal__'
symtns.o(.text+0x1be): undefined reference to `dcopy__'
symvect.o: In function `symvect_':
symvect.o(.text+0x37f): undefined reference to `dscal__'
symvect.o(.text+0x3b6): undefined reference to `dcopy__'
update_pot.o: In function `extrapolate_charge_':
update_pot.o(.text+0x1f3): undefined reference to `daxpy__'
update_pot.o(.text+0x24f): undefined reference to `dscal__'
update_pot.o(.text+0x2cb): undefined reference to `dscal__'
update_pot.o(.text+0x455): undefined reference to `daxpy__'
update_pot.o: In function `extrapolate_wfcs_':
update_pot.o(.text+0x1632): undefined reference to `zgemm__'
update_pot.o(.text+0x1679): undefined reference to `zgemm__'
update_pot.o(.text+0x1903): undefined reference to `zgemm__'
update_pot.o(.text+0x1940): undefined reference to `zgemm__'
update_pot.o(.text+0x19b2): undefined reference to `zgemm__'
update_pot.o(.text+0x1a1f): undefined reference to `zcopy__'
update_pot.o(.text+0x2853): undefined reference to `zcopy__'
updathes.o: In function `updathes_':
updathes.o(.text+0x142): undefined reference to `daxpy__'
updathes.o(.text+0x208): undefined reference to `dgemv__'
updathes.o(.text+0x232): undefined reference to `ddot__'
updathes.o(.text+0x25c): undefined reference to `ddot__'
vcsmd.o: In function `vcsmd_':
vcsmd.o(.text+0x6a1): undefined reference to `dcopy__'
vcsmd.o(.text+0x749): undefined reference to `dcopy__'
vcsmd.o(.text+0xd6f): undefined reference to `dcopy__'
vcsmd.o(.text+0xe2f): undefined reference to `dcopy__'
vcsmd.o(.text+0xe6f): undefined reference to `dcopy__'
vcsmd.o(.text+0xeae): more undefined references to `dcopy__' follow
vcsmd.o: In function `vcsmd_':
vcsmd.o(.text+0xeca): undefined reference to `dscal__'
vcsmd.o(.text+0xf26): undefined reference to `dscal__'
vcsmd.o(.text+0xf42): undefined reference to `dscal__'
vcsmd.o(.text+0x1831): undefined reference to `dcopy__'
vcsmd.o(.text+0x185f): undefined reference to `dscal__'
vcsmd.o(.text+0x18d1): undefined reference to `dcopy__'
vhpsi.o: In function `vhpsi_':
vhpsi.o(.text+0x33b): undefined reference to `zdotc__'
vhpsi.o(.text+0x83e): undefined reference to `zaxpy__'
vloc_of_g.o: In function `vloc_of_g_':
vloc_of_g.o(.text+0x2c6): undefined reference to `dscal__'
vloc_of_g.o(.text+0x8cf): undefined reference to `dscal__'
v_of_rho.o: In function `v_of_rho_':
v_of_rho.o(.text+0x28a): undefined reference to `dcopy__'
v_of_rho.o(.text+0x2fa): undefined reference to `daxpy__'
wfcinit.o: In function `wfcinit_':
wfcinit.o(.text+0x439): undefined reference to `dscal__'
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/mahmoud/PWSCF/PW_root/PW'
make: *** [pw] Error 2
-----------------------------------------------

So, I send you my "make.sys" file to check the syntaxes:

-----------------
OSHOME=/home/mahmoud/PWSCF/PW_root
#
# System-dependent Make definitions for Linux, Intel compiler (v.5-6)
# Edit according to your needs
#
# add -DMKL if using the Intel Mathematical Kernel Library
# Add -DADD_BLAS_ONE_UNDERSCORE if your blas/lapack library names contain
# two underscores at the end
# Define FFTW library names with one underscore less than they have in
# the library (one underscore is added by the compiler)
#
CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL -DFFTW  \
           -D"FFTWND_F77_ONE=fftwnd_f77_one" \
           -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" \
           -D"FFTW_F77=fftw_f77" \
           -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan" \
    -DADD_BLAS_ONE_UNDERSCORE
#
# Fortran compiler:
#
F90 = ifc
#
# fortran options:
# -Vaxlib         enables the use of portability libraries (getarg
#                 and maybe other library calls)
# -W0             disable warnings
# -O3             more aggressive optimization
# -tpp5           Pentium    optimization
# -tpp6           Pentium Pro, 2, 3  optimization
# -tpp7           Pentium 4  optimization
#
FFLAGS =-Vaxlib -O2 -tpp7 -w

F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)
#
# This is needed to tell the compiler where modules are
# use this for version < 7
MODULEFLAG= -cl,./intel.pcl
# use this for version = 7
#MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
#
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on Pentium-4
# (remember -DMKL in CPPFLAGS !)
# For MKL v. 5.2, add "-lguide"
# Use libmkl_p3 for Pentium-3, libmkl_p4.a for Pentium-4 machines
# (MKL will likely not work for other CPUs like Athlon)
#
######LIBS= -lfftw -lguide /opt/intel/mkl/lib/32/libmkl_lapack.a \
#######      /opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
LIBS= /usr/local/lib/libfftw3.a -lguide \
             /opt/intel/mkl/lib/32/libmkl_lapack.a \
            /opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
#
# The following is for Atlas optimized blas/lapack libraries
# You may not actually need -lcblas . See the manual for details
# on how to fix I/O incompatibility problems with ifc
#
# LIBS
= -lfftw -L$(HOME)/Linux_ATHLON256/ -llapack -lf77blas -lcblas -latlas
#
LD=$(F90)
LFLAGS = -Vaxlib $(LIBS)

#
# ar:
#
AR = ar
ARFLAGS = ruv
---------------------------

I will be grateful if you have any suggestions.
OR could anybody using ifc6+mkl5.2 please send his/her make.sys file?

Best regards,

Mahmoud





> The "-w" flag should be added to compiler options
> (FFLAGS) in order to avoid warning messages. What
> concerns underscores, you can try add the
>
> -DADD_BLAS_ONE_UNDERSCORE
>
> flag to CPPFLAGS. Besides, your FFTW library should be
> linked before the MKL-one.
>
> Hope it works.
>
> Regards,
> Eyvaz Isaev
> Theoretical Physics Department
> Moscow Steel and Alloys Institute
>
>