From giannozz at nest.sns.it  Tue Jul  1 17:24:02 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Jul 2003 17:24:02 +0200
Subject: [Pw_forum] gold surfaces & convergence
In-Reply-To: <3.0.1.32.20030630175121.00d1a318@mail.fcq.unc.edu.ar>
References: <3.0.1.32.20030630175121.00d1a318@mail.fcq.unc.edu.ar>
Message-ID: <200307011724.02783.giannozz@nest.sns.it>

On Monday 30 June 2003 19:51, Patricia Paredes wrote:
> [...] I want to calculate some adsorbates on gold 111 surfaces

not an easy task

> but i have convergence troubles with the gold slab. I know from
> the cluster HF calculations that metals, and in particular gold, is a
> difficult case. I'd already made some PWSCF calculations with 
> cooper, and didn't have any problem.
> One of my inputs file is the following... [...]

>     conv_thr        =  1.0d-10

that's very small. Are you sure you need such a strict convergence?

>     diagonalization =  'diis'

DIIS diagonalization might occasionally give some trouble
(i.e miss the good ground state). Verify that you get the 
same results with Davidson or CG.

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 Jul  1 17:27:53 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Jul 2003 17:27:53 +0200
Subject: [Pw_forum] phonon DOS error
In-Reply-To: <3F00494E.8020008@fy.chalmers.se>
References: <3F00494E.8020008@fy.chalmers.se>
Message-ID: <200307011727.53261.giannozz@nest.sns.it>

On Monday 30 June 2003 16:29, Elwira Wachowicz wrote:

> I try to calculate phonon DOS using tetrahedra method for fcc-lattice
> with 2 atoms in the unit cell. I calculated phonons in 4x4x4 grid. Now,
> I'd like to see DOS for, say, 24x24x24 mesh but I cannot do it and the
> error message is:
>      from tetrahedra : error #        15
>      cannot locate  k point

nice error: never seen before. Could you please post a sample job that
demonstrates this problem ?

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  Tue Jul  1 18:24:27 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 1 Jul 2003 09:24:27 -0700 (PDT)
Subject: [Pw_forum] phonon DOS error
In-Reply-To: <3F00494E.8020008@fy.chalmers.se>
Message-ID: <20030701162427.95700.qmail@web80501.mail.yahoo.com>

Dear Elwira,

May be the error is connected to "nqx=100" in
matdyn.f90. Did you try increase nqx? Probably
24x24x24 mesh gives much more k-points.

Regards,
Eyvaz.
 
--- Elwira Wachowicz <elwira at fy.chalmers.se> wrote:
> Dear PWSCF user,
> 
> I try to calculate phonon DOS using tetrahedra
> method for fcc-lattice 
> with 2 atoms in the unit cell. I calculated phonons
> in 4x4x4 grid. Now, 
> I'd like to see DOS for, say, 24x24x24 mesh but I
> cannot do it and the 
> error message is:
>      from tetrahedra : error #        15
>      cannot locate  k point
>  
> Where could be the reason for such an error?
> 
> I'd be happy if I could get any help.
> 
> Best wishes,
> 
> Elwira Wachowicz
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________
Do you Yahoo!?
SBC Yahoo! DSL - Now only $29.95 per month!
http://sbc.yahoo.com


From Giovanni.Cantele at na.infn.it  Wed Jul  2 16:09:10 2003
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Wed, 02 Jul 2003 16:09:10 +0200
Subject: [Pw_forum] Problem with a run on IBM
References: <3F00494E.8020008@fy.chalmers.se> <200307011727.53261.giannozz@nest.sns.it>
Message-ID: <3F02E786.1030008@na.infn.it>

I'm trying to do a very simple run on an IBM sp3 machine. I compute just 
the total energy for a single H atom, using the last version of PWSCF.
The input file reads as follows:


  &CONTROL
         calculation='scf'
         title='H'
         outdir='./'
         prefix='H'
         pseudo_dir='/u/cantele/RUNS/pseudo/'
  /
  &SYSTEM
         ibrav=1
         celldm(1)=15.0
         nat=1
         ntyp=1
         ecutwfc=15.0
         occupations='smearing'
         degauss=0.005
  /
  &ELECTRONS
         electron_maxstep=60
         conv_thr=1.0d-6
         mixing_beta=0.7d0
  /
ATOMIC_SPECIES
         H      1.00794    H.pz-rrkjus.UPF
ATOMIC_POSITIONS { bohr }
          H    0.0    0.0    0.0
K_POINTS { gamma }



This run seems to work fine. Neverthless I encountered problems when 
using  H.pz-vbc.UPF or the old H.vbc pseudopotential. In the first case
the end of the output file is



      G cutoff =  341.9590  (  26529 G-vectors)     FFT grid: ( 40, 40, 40)

   +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++
     Fatal error in routine `allocate_real_4d': Memory allocation failed
   +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++
   Called by
   +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++



and the run error message

ERROR: 0032-184 MPI was not finalized  in routine unknown




In the second case there is no error message within the output file 
which stops at


Reading pseudopotential file in UPF format


and the run error message is

Error encountered while attempting to allocate a data object.


The three runs all work on an alpha machine. Perhaps there should be
some error in compiling on sp. Does anyone know what is the problem?

Thanks,
Giovanni



From patricia at fcq.unc.edu.ar  Thu Jul  3 11:01:23 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Thu, 03 Jul 2003 11:01:23
Subject: [Pw_forum] gold surfaces & convergence
In-Reply-To: <200307011724.02783.giannozz@nest.sns.it>
References: <3.0.1.32.20030630175121.00d1a318@mail.fcq.unc.edu.ar>
 <3.0.1.32.20030630175121.00d1a318@mail.fcq.unc.edu.ar>
Message-ID: <3.0.1.32.20030703110123.00d1a318@mail.fcq.unc.edu.ar>

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From breezejd at sbu.ac.uk  Thu Jul  3 17:25:57 2003
From: breezejd at sbu.ac.uk (Jonathan Breeze)
Date: Thu, 3 Jul 2003 16:25:57 +0100
Subject: [Pw_forum] pw_examples-1.1.tgz is corrupted
Message-ID: <001b01c34177$6743b4f0$95039488@breezy>

Dear PWscf users,

An 'unexpected end of file' error message appears when I try to gzip -d or
tar -xzf the file "pw_examples-1.1.tgz".
I know this is for the older version of PWscf but if anyone has a intact
copy of the archive I would be most grateful.

Kind regards,

Jonathan




From degironc at sissa.it  Thu Jul  3 17:26:51 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 03 Jul 2003 17:26:51 +0200
Subject: [Pw_forum] gold surfaces & convergence
References: <3.0.1.32.20030630175121.00d1a318@mail.fcq.unc.edu.ar> <3.0.1.32.20030630175121.00d1a318@mail.fcq.unc.edu.ar> <3.0.1.32.20030703110123.00d1a318@mail.fcq.unc.edu.ar>
Message-ID: <3F044B3B.40602@sissa.it>

dear Patricia,

your input file contains degauss=0.03 but does not contain 
occupations='smearing',
the degauss statement is then ignored and the code goes for a "fixed 
occupations" run.

Is this what you really want ?

stefano




From giannozz at nest.sns.it  Tue Jul  8 09:08:25 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 8 Jul 2003 09:08:25 +0200
Subject: [Pw_forum] Problem with a run on IBM
In-Reply-To: <3F02E786.1030008@na.infn.it>
References: <3F00494E.8020008@fy.chalmers.se> <200307011727.53261.giannozz@nest.sns.it> <3F02E786.1030008@na.infn.it>
Message-ID: <200307080908.25775.giannozz@nest.sns.it>

On Wednesday 02 July 2003 16:09, Giovanni Cantele wrote:
> I'm trying to do a very simple run on an IBM sp3 machine [...].
> I encountered problems when using  H.pz-vbc.UPF or the old
> H.vbc pseudopotential [...].
> The three runs all work on an alpha machine. Perhaps there should be
> some error in compiling on sp. Does anyone know what is the problem?

it is fixed in the development version. IBM sp3 doesn't seem to like
allocation of vectors with zero length. As a workaround, add the 
following lines at the beginnning of subroutine read_pseudo_nl, in
file Modules/readpseudo.f90:

  if ( upf%nbeta == 0) then
     upf%nqf = 0
     upf%nqlc= 0
     return
  end if

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 Jul  8 09:29:11 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 8 Jul 2003 09:29:11 +0200
Subject: [Pw_forum] pw_examples-1.1.tgz is corrupted
In-Reply-To: <001b01c34177$6743b4f0$95039488@breezy>
References: <001b01c34177$6743b4f0$95039488@breezy>
Message-ID: <200307080929.11800.giannozz@nest.sns.it>

On Thursday 03 July 2003 17:25, Jonathan Breeze wrote:

> An 'unexpected end of file' error message appears when I try to gzip -d or
> tar -xzf the file "pw_examples-1.1.tgz".
> I know this is for the older version of PWscf but if anyone has a intact
> copy of the archive I would be most grateful.

I haven't any, unfortunately. Only example 8 (DOS calculation) 
is 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 roma at cea.fr  Tue Jul  8 09:36:33 2003
From: roma at cea.fr (Guido Roma)
Date: Tue, 08 Jul 2003 09:36:33 +0200
Subject: [Pw_forum] pw_examples-1.1.tgz is corrupted
References: <001b01c34177$6743b4f0$95039488@breezy>
Message-ID: <3F0A7481.775E3F36@cea.fr>

Jonathan Breeze wrote:
> 
> Dear PWscf users,
> 
> An 'unexpected end of file' error message appears when I try to gzip -d or
> tar -xzf the file "pw_examples-1.1.tgz".
> I know this is for the older version of PWscf but if anyone has a intact
> copy of the archive I would be most grateful.


I have a version of pw_examples dating november 2002 and another dating
march 2002, which one is the one you'd like to have? (I don't remember
the version numbers ...)

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 proffess at yandex.ru  Tue Jul  8 11:19:04 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Tue, 8 Jul 2003 13:19:04 +0400 (MSD)
Subject: [Pw_forum] error on LINUX-MPI
In-Reply-To: <200306121547.02106.giannozz@nest.sns.it>
References: <3EE86CDE.000001.22552@pantene.yandex.ru> <200306121547.02106.giannozz@nest.sns.it>
Message-ID: <3F0A8C88.000007.01827@tide.yandex.ru>

Dear PW users,

I tried to compile mpi version of PW on PC clusters using ifc and lam-mpi. I got (attach).

How to solve it?

Thanks for help,
Sergey
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From giovanni.cangiani at epfl.ch  Tue Jul  8 11:35:43 2003
From: giovanni.cangiani at epfl.ch (Giovanni Cangiani)
Date: 08 Jul 2003 11:35:43 +0200
Subject: [Pw_forum] error on LINUX-MPI
In-Reply-To: <3F0A8C88.000007.01827@tide.yandex.ru>
References: <3EE86CDE.000001.22552@pantene.yandex.ru>
	 <200306121547.02106.giannozz@nest.sns.it>
	 <3F0A8C88.000007.01827@tide.yandex.ru>
Message-ID: <1057656943.11019.8.camel@algopc151.epfl.ch>

I encoutered the same problem some time ago. 
The definition of MPI_REAL8 in mpif.h from lam distribution is missing.
MPI_DOUBLE_PRECISION is defined instead.
A quick workaround is to define it in the include/machine.h file:
something like

#ifdef __LAM
#define MPI_REAL8 MPI_DOUBLE_PRECISION
#endif

and define __LAM cpp directive in your make.sys:

CPPFLAGS = .... -D__LAM

I do not remember exactly but I have the feeling that with 
lam there were still another problem. But let see first what you get 
with this.

	giovanni.


On Tue, 2003-07-08 at 11:19, Sergei Lisenkov wrote:
> Dear PW users,
> 
> I tried to compile mpi version of PW on PC clusters using ifc and lam-mpi. I got (attach).
> 
> How to solve it?
> 
> Thanks for help,
> Sergey



From proffess at yandex.ru  Tue Jul  8 11:56:39 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Tue, 8 Jul 2003 13:56:39 +0400 (MSD)
Subject: [Pw_forum] error on LINUX-MPI
In-Reply-To: <1057656943.11019.8.camel@algopc151.epfl.ch>
References: <3EE86CDE.000001.22552@pantene.yandex.ru> <1057656943.11019.8.camel@algopc151.epfl.ch>
Message-ID: <3F0A9557.000014.01029@soapbox.yandex.ru>

Dear Giovanni ,

Thank you for your help, I compiled it. I have one question: How to run PW on PC-clusters using lam?
My cluster is 15 dual PC-pentium3 (2x15=30 CPU). I know that running PW is machine-dependent. Can you help me?

Thank you,
Best wishes,
Sergey


From giovanni.cangiani at epfl.ch  Tue Jul  8 13:11:59 2003
From: giovanni.cangiani at epfl.ch (Giovanni Cangiani)
Date: 08 Jul 2003 13:11:59 +0200
Subject: [Pw_forum] error on LINUX-MPI
In-Reply-To: <3F0A9557.000014.01029@soapbox.yandex.ru>
References: <3EE86CDE.000001.22552@pantene.yandex.ru>
	 <1057656943.11019.8.camel@algopc151.epfl.ch>
	 <3F0A9557.000014.01029@soapbox.yandex.ru>
Message-ID: <1057662718.11019.34.camel@algopc151.epfl.ch>

Hi Sergey,
	you have first to start the lam demon on the nodes
where you want to run the program:

# lamboot mynode

 
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
 
 
---
where mynodes is a file containg the list of machines where you want
to run the program as for example:

cnode0
cnode1
cnode2
cnode3

If this works you can check the status of lam with

# lamnodes
n0      cnode0:1
n1      cnode1:1
n2      cnode2:1
n3      cnode3:1
---

At this point you can run your program with the standard mpirun command:

# mpirun -np 4 /home/cangiani/bin/pw.x < in > out


Once you no longer need LAM you can stop it with 
# lamhalt

LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University

---


 
Please note that 
 1) the executable must be accessible by all nodes (e.g. give an
absolute path and put it in a shared directory or copy it on each node).
 2) with the option -np NN you specify as usual the number of processes
you intend to run. I think that in your case (dual cpu nodes) you simply
have to ask for NN=twice the number of nodes you intend to use.
 3) If you have a queing system like PBS, then it is more complicated
because you have to know which nodes has been assigned to your job.
Normally, there should be a way to obtain the node list from the queing
system.


Hope this helps. If not, please read LAM documentation at 
http://www.lam-mpi.org/using/docs/   which is very good.


giovanni


On Tue, 2003-07-08 at 11:56, Sergei Lisenkov wrote:
> Dear Giovanni ,
> 
> Thank you for your help, I compiled it. I have one question: How to run PW on PC-clusters using lam?
> My cluster is 15 dual PC-pentium3 (2x15=30 CPU). I know that running PW is machine-dependent. Can you help me?
> 
> Thank you,
> Best wishes,
> Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From proffess at yandex.ru  Tue Jul  8 13:37:03 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Tue, 8 Jul 2003 15:37:03 +0400 (MSD)
Subject: [Pw_forum] error on LINUX-MPI
In-Reply-To: <1057662718.11019.34.camel@algopc151.epfl.ch>
References: <3EE86CDE.000001.22552@pantene.yandex.ru> <1057662718.11019.34.camel@algopc151.epfl.ch>
Message-ID: <3F0AACDF.000005.15615@ariel.yandex.ru>

Dear Giovanni,

Thank you. But I am new in LAM and I have problem (attach file).

What should I do?

Sergey


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From giovanni.cangiani at epfl.ch  Tue Jul  8 13:47:09 2003
From: giovanni.cangiani at epfl.ch (Giovanni Cangiani)
Date: 08 Jul 2003 13:47:09 +0200
Subject: [Pw_forum] error on LINUX-MPI
In-Reply-To: <3F0AACDF.000005.15615@ariel.yandex.ru>
References: <3EE86CDE.000001.22552@pantene.yandex.ru>
	 <1057662718.11019.34.camel@algopc151.epfl.ch>
	 <3F0AACDF.000005.15615@ariel.yandex.ru>
Message-ID: <1057664827.11019.43.camel@algopc151.epfl.ch>

Sorry but I am not an expert too.
As the error message says, you probably do not have rsh access (without
password) to panda2. Did you check the list in the error message ?

	giovanni

p.s.
this discussion starts to be out of topic. If you have 
other questions on this subject, please write directly to me.



On Tue, 2003-07-08 at 13:37, Sergei Lisenkov wrote:
> Dear Giovanni,
> 
> Thank you. But I am new in LAM and I have problem (attach file).
> 
> What should I do?
> 
> Sergey
> 
> 



From giannozz at nest.sns.it  Tue Jul  8 14:13:52 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 8 Jul 2003 14:13:52 +0200
Subject: [Pw_forum] pw_examples-1.1.tgz is corrupted
In-Reply-To: <200307080929.11800.giannozz@nest.sns.it>
References: <001b01c34177$6743b4f0$95039488@breezy> <200307080929.11800.giannozz@nest.sns.it>
Message-ID: <200307081413.52581.giannozz@nest.sns.it>

On Tuesday 08 July 2003 09:29, Paolo Giannozzi wrote:

> [...] Only example 8 (DOS calculation) is missing.

correcting myself: other files are also missing. Anyway,
thank to Guido Roma, the complete file is now at its place.

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 breezejd at sbu.ac.uk  Tue Jul  8 17:26:00 2003
From: breezejd at sbu.ac.uk (Jonathan Breeze)
Date: Tue, 08 Jul 2003 16:26:00 +0100
Subject: [Pw_forum] pw_examples-1.1.tgz is corrupted
References: <001b01c34177$6743b4f0$95039488@breezy>
            <200307080929.11800.giannozz@nest.sns.it>
            <200307081413.52581.giannozz@nest.sns.it>
Message-ID: <3F0AE288.802@sbu.ac.uk>

Grazie Guido!

Paolo Giannozzi wrote:

>On Tuesday 08 July 2003 09:29, Paolo Giannozzi wrote:
>
>  
>
>>[...] Only example 8 (DOS calculation) is missing.
>>    
>>
>
>correcting myself: other files are also missing. Anyway,
>thank to Guido Roma, the complete file is now at its place.
>
>Paolo
>
>  
>





From ektakahashi at ufu.br  Wed Jul  9 18:50:34 2003
From: ektakahashi at ufu.br (Eduardo Kojy Takahashi)
Date: Wed, 9 Jul 2003 13:50:34 -0300
Subject: [Pw_forum] Problem with Adenine
Message-ID: <011901c3463a$37738170$a0c583c8@venus10>

Dear Sir,

We are trying to use PWSCF on IBM machines (sp3), in order to run adenine molecule, but we have encountered the following problem:

When running (in serial processing), the process stops with the following error message:

Fatal error in routine `allocate_complex_2d': Memory allocation failed

We are using the following input:

C5H5N5 molecule + relax
C5H5N5
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='C5H5N5',
    pseudo_dir = '/u/wyllian/PWSCF/pseudo//',
    outdir='/u/wyllian/PWSCF/tmp//'
 /
 &system
    ibrav=0, nat=15, ntyp=3,
    ecutwfc = 34.0, ecutrho = 144.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.3
 /
ATOMIC_SPECIES
 C 12.0107  C.pbe-van_bm.UPF
 H  1.00794 H.pbe-van_bm.UPF
 N 14.00674 N.pbe-van_bm.UPF
ATOMIC_POSITIONS {bohr}
 C -2.487557  1.436192  0.000000
 C  0.000000  5.744770  0.000000
 C  2.520289  4.289680  0.000000
 C  2.520289  1.379501  0.000000
 C  7.077921  1.977705  0.000000
 H -4.271399  0.406291  0.000000
 H -1.651255  9.784146  0.000000
 H  1.651255  9.784146  0.000000
 H  8.754838  0.781572  0.000000
 H  6.445254 -0.945077  0.000000
 N  0.000000  0.000000  0.000000
 N -2.487557  4.308577  0.000000
 N  0.000000  8.617154  0.000000
 N  4.855797  5.440072  0.000000
 N  4.799105  0.229109  0.000000   
CELL_PARAMETERS {cubic}
 28.0  0.0  0.0
  0.0 28.0  0.0
  0.0  0.0 28.0
K_POINTS {automatic}
 1 1 1 0 0 0

and the following script to submit the job:

#@ executable = run-adenina
#@ job_name = job
#@ error = erro1
#@ notify_user = phywbs at yahoo.com.br
#@ notification = complete
#@requirements = ((Feature == "power3") && (Memory >= 512))
#@ class = small 
#@ queue 


We have already done the following replacements in install/Make.ibm:

     -qalias=nointptr -I../include -O3 -qstrict -qarch=com \
 instead of
     -qalias=nointptr -I../include -O3 -qstrict -qarch=auto -qtune=auto \

 and

      LFLAGS = $(LIBS) -bmaxdata:2048000000
instead of 
      LFLAGS = $(LIBS) -s

What to do?

Thanks in advance.

Eduardo Kojy Takahashi
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From giannozz at nest.sns.it  Thu Jul 10 09:52:14 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 10 Jul 2003 09:52:14 +0200
Subject: [Pw_forum] Problem with Adenine
In-Reply-To: <011901c3463a$37738170$a0c583c8@venus10>
References: <011901c3463a$37738170$a0c583c8@venus10>
Message-ID: <200307100952.14831.giannozz@nest.sns.it>

On Wednesday 09 July 2003 18:50, Eduardo Kojy Takahashi wrote:

> [...] When running (in serial processing), the process stops with the
> following error message:
>
> Fatal error in routine `allocate_complex_2d': Memory allocation failed

This is what my memory (under-)estimator says about your job:

     Estimated Max memory (Gamma-only code):   666.32Mb
     nonscalable memory =   25.64Mb
        scalable memory =  303.80Mb
     nonscalable wspace =    0.46Mb
        scalable wspace =  336.42Mb   (diag:  336.42Mb, mix:  175.95Mb)

For the k-point version of the code (pw.x) the required memory 
is almost double. Are you sure you have enough RAM ?
There are hints in the manual on how to reduce the required 
memory.

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 raveiga at yahoo.com  Fri Jul 11 14:31:00 2003
From: raveiga at yahoo.com (Roberto Aguiar Veiga)
Date: Fri, 11 Jul 2003 05:31:00 -0700 (PDT)
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
Message-ID: <20030711123100.23617.qmail@web40202.mail.yahoo.com>

Hello, guys:
 
     I'm trying to install the parallel flavor of PWscf using ifc. PW manual has oriented that I must reinstall LAPACK and BLAS, suggesting the optimized versions within the ATLAS library. Which version of ATLAS are the manual referring to? I tried 3.4.1, and I did not find neither xerbla.f nor dlamch.f to recompile.
 
[]s,
 
Roberto


---------------------------------
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From eyvaz_isaev at yahoo.com  Fri Jul 11 14:59:31 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 11 Jul 2003 05:59:31 -0700 (PDT)
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
In-Reply-To: <20030711123100.23617.qmail@web40202.mail.yahoo.com>
Message-ID: <20030711125931.30796.qmail@web80511.mail.yahoo.com>

Dear Roberto,

ATLAS does not contain all LAPACK and BLAS
subroutines. xerbla.f and dlamch.f refer to the BLAS
and  LAPACK libraries, respectively.

Regards,
Eyvaz. 

 
--- Roberto Aguiar Veiga <raveiga at yahoo.com> wrote:
> Hello, guys:
>  
>      I'm trying to install the parallel flavor of
> PWscf using ifc. PW manual has oriented that I must
> reinstall LAPACK and BLAS, suggesting the optimized
> versions within the ATLAS library. Which version of
> ATLAS are the manual referring to? I tried 3.4.1,
> and I did not find neither xerbla.f nor dlamch.f to
> recompile.
>  
> []s,
>  
> Roberto
> 
> 
> ---------------------------------
> Do you Yahoo!?
> SBC Yahoo! DSL - Now only $29.95 per month!


__________________________________
Do you Yahoo!?
SBC Yahoo! DSL - Now only $29.95 per month!
http://sbc.yahoo.com


From raveiga at yahoo.com  Fri Jul 11 16:01:50 2003
From: raveiga at yahoo.com (Roberto Aguiar Veiga)
Date: Fri, 11 Jul 2003 07:01:50 -0700 (PDT)
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
In-Reply-To: <20030711125931.30796.qmail@web80511.mail.yahoo.com>
Message-ID: <20030711140150.56689.qmail@web40208.mail.yahoo.com>

Dear Eyvaz:
 
     and... where do I find those subroutines?
 
Thanks in advance,
 
Roberto

Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
Dear Roberto,

ATLAS does not contain all LAPACK and BLAS
subroutines. xerbla.f and dlamch.f refer to the BLAS
and LAPACK libraries, respectively.

Regards,
Eyvaz. 


--- Roberto Aguiar Veiga wrote:
> Hello, guys:
> 
> I'm trying to install the parallel flavor of
> PWscf using ifc. PW manual has oriented that I must
> reinstall LAPACK and BLAS, suggesting the optimized
> versions within the ATLAS library. Which version of
> ATLAS are the manual referring to? I tried 3.4.1,
> and I did not find neither xerbla.f nor dlamch.f to
> recompile.
> 
> []s,
> 
> Roberto
> 
> 
> ---------------------------------
> Do you Yahoo!?
> SBC Yahoo! DSL - Now only $29.95 per month!


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


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From patricia at fcq.unc.edu.ar  Fri Jul 11 11:09:52 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Fri, 11 Jul 2003 11:09:52
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
In-Reply-To: <20030711123100.23617.qmail@web40202.mail.yahoo.com>
Message-ID: <3.0.1.32.20030711110952.00d0f160@mail.fcq.unc.edu.ar>

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From giannozz at nest.sns.it  Fri Jul 11 16:34:48 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 11 Jul 2003 16:34:48 +0200
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
In-Reply-To: <20030711140150.56689.qmail@web40208.mail.yahoo.com>
References: <20030711140150.56689.qmail@web40208.mail.yahoo.com>
Message-ID: <200307111634.48654.giannozz@nest.sns.it>

On Friday 11 July 2003 16:01, Roberto Aguiar Veiga wrote:

>      and... where do I find those subroutines?

in the same place where you find Atlas: www.netlib.org
The Atlas distribution contains detailed instructions on
how to produce a complete blas/lapack library, using the
atlas optimized replacements when available. It is not a
completely trivial procedure, so read carefully

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  Fri Jul 11 16:46:34 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 11 Jul 2003 16:46:34 +0200
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
In-Reply-To: <3.0.1.32.20030711110952.00d0f160@mail.fcq.unc.edu.ar>
References: <3.0.1.32.20030711110952.00d0f160@mail.fcq.unc.edu.ar>
Message-ID: <200307111646.34711.giannozz@nest.sns.it>

On Friday 11 July 2003 13:09, Patricia Paredes wrote:
> I've installed PW with ifc and the intel math libraries. There are a beta
> version of the libraries free for linux. You have to register at the web
> site and download it from there.

there "used to be" a free beta version of mkl on Intel site: last time 
I checked it wasn't any longer there. The Interl compiler is still free
for noncommercial use on Linux.

I tried your job with gaussian broadening and simple options,
and it converged (not perfectly, it goes up after a few iterations
but then it converges; see attached, tar-gzipped)

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 patricia at fcq.unc.edu.ar  Fri Jul 11 12:00:29 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Fri, 11 Jul 2003 12:00:29
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
In-Reply-To: <200307111646.34711.giannozz@nest.sns.it>
References: <3.0.1.32.20030711110952.00d0f160@mail.fcq.unc.edu.ar>
 <3.0.1.32.20030711110952.00d0f160@mail.fcq.unc.edu.ar>
Message-ID: <3.0.1.32.20030711120029.00d0f160@mail.fcq.unc.edu.ar>

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From raveiga at yahoo.com  Fri Jul 11 18:36:55 2003
From: raveiga at yahoo.com (Roberto Aguiar Veiga)
Date: Fri, 11 Jul 2003 09:36:55 -0700 (PDT)
Subject: [Pw_forum] Intel Fortran, Atlas and parallel PWScf
In-Reply-To: <200307111634.48654.giannozz@nest.sns.it>
Message-ID: <20030711163655.4450.qmail@web40201.mail.yahoo.com>

Thanks, Paolo. I'll try...
 
[]s,
 
Roberto

Paolo Giannozzi <giannozz at nest.sns.it> wrote:
On Friday 11 July 2003 16:01, Roberto Aguiar Veiga wrote:

> and... where do I find those subroutines?

in the same place where you find Atlas: www.netlib.org
The Atlas distribution contains detailed instructions on
how to produce a complete blas/lapack library, using the
atlas optimized replacements when available. It is not a
completely trivial procedure, so read carefully

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 sahu at matter3.ph.utexas.edu  Wed Jul 16 23:46:18 2003
From: sahu at matter3.ph.utexas.edu (Dr. B.R.Sahu)
Date: Wed, 16 Jul 2003 16:46:18 -0500 (CDT)
Subject: [Pw_forum] hi
Message-ID: <Pine.LNX.4.44.0307161632290.16629-100000@matter3.ph.utexas.edu>

Dear PWSCF users

        In the present version 1.2, variable cell
Parrinello-Rahman(vc-md-pr) and variable cell-relaxation(vc-relax) is
implemented for ion dynamics. 

If one is interested only in the optimization of volume, b/a,c/a and
internal degrees of freedom simultaneously probably using internal stress
on the crystalline unit cell as a guide(say in the orthorhombic
crystalline system with internal degrees of freedom) then vc-relax option
can be used-If I understand it correctly.

Is there any article which describes the vc-relax method?

best regards
sahu



From katalin.gaal-nagy at physik.uni-regensburg.de  Sun Jul 20 13:30:39 2003
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Sun, 20 Jul 2003 13:30:39 +0200 (MEST)
Subject: [Pw_forum] Symmetry Operations
Message-ID: <200307201130.h6KBUdAJ011308@rrzd2.rz.uni-regensburg.de>

Dear PWSCF users,

During some convergence tests following happened:

I used the same input-file and changed just the kinetic energy cutoff. In some 
cases the progam used all possible symmetry operations and in some cases it used 
less. What could be a reason for this?

Regards,
Katalin Gaal-Nagy



,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
, >>>>>>>                Katalin Gaal-Nagy                 <<<<<<< ,
,    Gemeinerstr. 3                                 PHY 4.1.30     ,
,    93053 Regensburg                           Uni-Regensburg     ,
,    0941/7501574                                0941/943-2026     ,
,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
, >>>>>>>    katalin.gaal-nagy at physik.uni-regensburg.de    <<<<<<< ,
,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
, >>>>>>>   Tr"aume nicht Dein Leben, lebe Deinen Traum    <<<<<<< ,
''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''



From baroni at sissa.it  Sun Jul 20 14:00:08 2003
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 20 Jul 2003 14:00:08 +0200
Subject: [Pw_forum] Symmetry Operations
In-Reply-To: <200307201130.h6KBUdAJ011308@rrzd2.rz.uni-regensburg.de>
References: <200307201130.h6KBUdAJ011308@rrzd2.rz.uni-regensburg.de>
Message-ID: <3F1A8448.5070205@sissa.it>

The ony reason I can guess is that the symmetry group of your system 
contains fractional translations which are commensurate with the FFT 
grid generated with one cutoff, but not with the one generated with the 
other. Just as a test, try to perform the two calculations by explicitly 
declaring the same fft grid (i.e. not letting the program generate the 
minimum grid compatible with the cutoff). If this is indeed the case, 
you may want to work out a fix?

Best wishes,
Stefano B.

Katalin Gaal-Nagy wrote:
> Dear PWSCF users,
> 
> During some convergence tests following happened:
> 
> I used the same input-file and changed just the kinetic energy cutoff. In some 
> cases the progam used all possible symmetry operations and in some cases it used 
> less. What could be a reason for this?
> 
> Regards,
> Katalin Gaal-Nagy
> 
> 
> 
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>                Katalin Gaal-Nagy                 <<<<<<< ,
> ,    Gemeinerstr. 3                                 PHY 4.1.30     ,
> ,    93053 Regensburg                           Uni-Regensburg     ,
> ,    0941/7501574                                0941/943-2026     ,
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>    katalin.gaal-nagy at physik.uni-regensburg.de    <<<<<<< ,
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>   Tr"aume nicht Dein Leben, lebe Deinen Traum    <<<<<<< ,
> ''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum




From katalin.gaal-nagy at physik.uni-regensburg.de  Sun Jul 20 21:04:05 2003
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Sun, 20 Jul 2003 21:04:05 +0200 (MEST)
Subject: [Pw_forum] Symmetry Operations
Message-ID: <200307201904.h6KJ45AJ003133@rrzd2.rz.uni-regensburg.de>

Dear Stefano Baroni,

Thanks for your answer. If I set the FFT grid by hand, all symmetry operations 
are used. 

Regards,
Katalin Gaal-Nagy



> The ony reason I can guess is that the symmetry group of your system 
> contains fractional translations which are commensurate with the FFT 
> grid generated with one cutoff, but not with the one generated with the 
> other. Just as a test, try to perform the two calculations by explicitly 
> declaring the same fft grid (i.e. not letting the program generate the 
> minimum grid compatible with the cutoff). If this is indeed the case, 
> you may want to work out a fix?
> 
> Best wishes,
> Stefano B.
> 
> Katalin Gaal-Nagy wrote:
> > Dear PWSCF users,
> > 
> > During some convergence tests following happened:
> > 
> > I used the same input-file and changed just the kinetic energy cutoff. In 
some 
> > cases the progam used all possible symmetry operations and in some cases it 
used 
> > less. What could be a reason for this?
> > 
> > Regards,
> > Katalin Gaal-Nagy
> > 



From giovanni.cangiani at epfl.ch  Mon Jul 21 07:40:57 2003
From: giovanni.cangiani at epfl.ch (Giovanni Cangiani)
Date: 21 Jul 2003 07:40:57 +0200
Subject: [Pw_forum] Symmetry Operations
In-Reply-To: <200307201130.h6KBUdAJ011308@rrzd2.rz.uni-regensburg.de>
References: <200307201130.h6KBUdAJ011308@rrzd2.rz.uni-regensburg.de>
Message-ID: <1058766057.27462.11.camel@algopc151.epfl.ch>

By changing the kinetic energy cutoff, you also modify the fft grid.
It can happen that the new grid is no longer compatible with the full
symmetry of your crystal. If you want you can fix the fft grid in the
input file (from pwdocs/INPUT_PW):

nr1,nr2,nr3  integer
             three-dimensional FFT mesh (hard grid) for charge
             density (and scf potential). If not specified
             the grid is calculated based on the cutoff for
             charge density (see also "dual")

for a reliable calculation please set nr1,nr2,nr3 values larger (or
equal) to those calculated by pw.x. 

	giovanni


On Sun, 2003-07-20 at 13:30, Katalin Gaal-Nagy wrote:
> Dear PWSCF users,
> 
> During some convergence tests following happened:
> 
> I used the same input-file and changed just the kinetic energy cutoff. In some 
> cases the progam used all possible symmetry operations and in some cases it used 
> less. What could be a reason for this?
> 
> Regards,
> Katalin Gaal-Nagy
> 
> 
> 
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>                Katalin Gaal-Nagy                 <<<<<<< ,
> ,    Gemeinerstr. 3                                 PHY 4.1.30     ,
> ,    93053 Regensburg                           Uni-Regensburg     ,
> ,    0941/7501574                                0941/943-2026     ,
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>    katalin.gaal-nagy at physik.uni-regensburg.de    <<<<<<< ,
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>   Tr"aume nicht Dein Leben, lebe Deinen Traum    <<<<<<< ,
> ''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From pushpa at jncasr.ac.in  Mon Jul 21 09:07:24 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Mon, 21 Jul 2003 12:37:24 +0530 (IST)
Subject: [Pw_forum] (no subject)
Message-ID: <Pine.LNX.4.44.0307211036480.7649-100000@jncasr.ac.in>

Dear users,
I am calculating the phonon spectrum for a bulk system. For that I 
calculate the dynamical matrices at q points in IBZ and then
calculate the force constants in real space. I have the force 
constants for 6x6x6 and 12x12x12 mesh. Then I use the matdyn.f
program to calculate the phonon spectrum. With this program for 6x6x6 mesh 
the phonon spectrum is qualitatively correct but when I use the 12x12x12 
mesh, frequencies at many intermediate pts are incorrect. Does anybody 
have any idea as to why does it happen? With a larger q point mesh, the 
phonon spectrum should improve, isn't it?  


Pushpa
-- 




From katalin.gaal-nagy at physik.uni-regensburg.de  Mon Jul 21 10:34:00 2003
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Mon, 21 Jul 2003 10:34:00 +0200 (MEST)
Subject: [Pw_forum] Symmetry Operations
Message-ID: <200307210834.h6L8Y1fZ031634@rrzd2.rz.uni-regensburg.de>

Hello Giovanni,

thanks again. I already found a good FFT mesh. 

Enjoy your time,
Katalin


> By changing the kinetic energy cutoff, you also modify the fft grid.
> It can happen that the new grid is no longer compatible with the full
> symmetry of your crystal. If you want you can fix the fft grid in the
> input file (from pwdocs/INPUT_PW):
> 
> nr1,nr2,nr3  integer
>              three-dimensional FFT mesh (hard grid) for charge
>              density (and scf potential). If not specified
>              the grid is calculated based on the cutoff for
>              charge density (see also "dual")
> 
> for a reliable calculation please set nr1,nr2,nr3 values larger (or
> equal) to those calculated by pw.x. 
> 
> 	giovanni
> 



From roma at cea.fr  Tue Jul 22 09:20:07 2003
From: roma at cea.fr (Guido Roma)
Date: Tue, 22 Jul 2003 09:20:07 +0200
Subject: [Pw_forum] (no subject)
References: <Pine.LNX.4.44.0307211036480.7649-100000@jncasr.ac.in>
Message-ID: <3F1CE5A7.2B55F3EF@cea.fr>

Raghani Pushpa wrote:
> 
> Dear users,
> I am calculating the phonon spectrum for a bulk system. For that I
> calculate the dynamical matrices at q points in IBZ and then
> calculate the force constants in real space. I have the force
> constants for 6x6x6 and 12x12x12 mesh. Then I use the matdyn.f
> program to calculate the phonon spectrum. With this program for 6x6x6 mesh
> the phonon spectrum is qualitatively correct but when I use the 12x12x12
> mesh, frequencies at many intermediate pts are incorrect. Does anybody
> have any idea as to why does it happen? With a larger q point mesh, the
> phonon spectrum should improve, isn't it?

Hello Pushpa,

I think it would not necessarily improve: using larger q meshes could
introduce spurious high frequency (i.e. long range, for force constants)
components to your dispersion.
By going from dynamical matrices (reciprocal space) to real space (force
constants) then back to q space, you do an FFT interpolation on your
original 12x12x12 mesh; if you don't have the same level of convergence
(coming from k-points, cutoff etc.) on each of the mesh points, some
spurious components will show up as noisy oscillations in your phonon
dispersions.
I think that people knowing better than me the way matdyn is programmed,
could confirm this.

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 jlwang at theory.issp.ac.cn  Tue Jul 22 13:39:35 2003
From: jlwang at theory.issp.ac.cn (jlwang at theory.issp.ac.cn)
Date: Tue, 22 Jul 2003 19:39:35 +0800 (CST)
Subject: [Pw_forum] compile PWSCF  in SGI3000
Message-ID: <Pine.LNX.4.44.0307221921400.5837-100000@theory.issp.ac.cn>

Dear PW user,

             When I compile the PWSCF code in SGI3000 using the SCSL 
library,  I find  the fft function  'zfft3d' is  renamed as 
'__scsl_zfft3d' in the SCSL library  and can not link to the proper
 fft libraary.

  I am not familar with the SCSL library,  I will greatly appreciate
some help on  using the SCSL  to compile the PWSCF.



-- 
Yours sincerely,

Jiang-long Wang

.................................

Institute of Solid State Physics,
Academia Sinica, P. O. Box 1129,
230031 Hefei, Anhui, P. R. China

Tel: 86-551-5591464
Fax: 86-551-5591434

E-mail: jlwang at theory.issp.ac.cn




From jlwang at theory.issp.ac.cn  Tue Jul 22 15:19:14 2003
From: jlwang at theory.issp.ac.cn (jlwang at theory.issp.ac.cn)
Date: Tue, 22 Jul 2003 21:19:14 +0800 (CST)
Subject: [Pw_forum] compile PWSCF  in SGI3000
In-Reply-To: <Pine.LNX.4.44.0307221921400.5837-100000@theory.issp.ac.cn>
Message-ID: <Pine.LNX.4.44.0307222104040.6198-100000@theory.issp.ac.cn>

Dear PW users,

             I read read the help file of  SCSL library,
find it need some changes of fft function name   in PWSCF  code to 
campile with the scsl library,

       Here is  the mapping for the user to port from
       complib.sgimath to the new scsl interfaces.
        For FFT initialization routines:
          Complib         SCSL
          ********        *********
       zfft1di    -->  ZZFFT (set isign = 0)
       zfft3di    -->  ZZFFT3D (set isign = 0)

          For the FFT routines:

           zfft1d    -->   ZZFFT
           zfft3d    -->   ZZFFT3D  

        
-- 
Yours sincerely,

Jiang-long Wang

.................................

Institute of Solid State Physics,
Academia Sinica, P. O. Box 1129,
230031 Hefei, Anhui, P. R. China

Tel: 86-551-5591464
Fax: 86-551-5591434

E-mail: jlwang at theory.issp.ac.cn




From likedew at phys.ksu.edu  Thu Jul 24 09:39:39 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Thu, 24 Jul 2003 02:39:39 -0500
Subject: [Pw_forum] Trouble in phonon calculation
Message-ID: <DB9A941A04F3F4409228C0382CE4BC8145EF06@iris.phys.ksu.edu>

Dear PWSCF users,
I just want to get advices from your experiences. Now I'm trying to
calculate phonons of a Ni slab.
Only one of the modes won't converge. Number of its iteration is going
beyond 100. Worst of all, even after 100 iterations,  |ddv_scf|^2 is
more than 0.4E+8. The other modes usually converged within 6 or 7
iterations. I don't get any error messages during the phonon
calculation. Could any of you who have experience with phonon
calculation with PWSCF advise me about this trouble? What could be the
reason? Obviously the structure relaxation was done completely for
phonon calculation. The residual forces in the slab are very low.

Just another question: Is there any way to know the frequencies of the
already converged modes in PWSCF? Or is it impossible?

Thanks a lot!

Sampyo

-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20030724/142eafff/attachment.htm 

From eyvaz_isaev at yahoo.com  Thu Jul 24 12:04:38 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 24 Jul 2003 03:04:38 -0700 (PDT)
Subject: [Pw_forum] Trouble in phonon calculation
In-Reply-To: <DB9A941A04F3F4409228C0382CE4BC8145EF06@iris.phys.ksu.edu>
Message-ID: <20030724100438.39394.qmail@web80501.mail.yahoo.com>

Hi,

Probably, you should decrease the alpha_mix parameter
for phonon calculations inserting a new line and
specifying alpha_mix=your_choice (right after nscf
calculations for a given q-point). By default
alpha_mix=0.7 and for surface (supercell) calculations
it should be of order of 0.1 (at least, not 0.7).

Regards,
Eyvaz Isaev
  
--- "Hong, SamPyo" <likedew at phys.ksu.edu> wrote:
> Dear PWSCF users,
> I just want to get advices from your experiences.
> Now I'm trying to
> calculate phonons of a Ni slab.
> Only one of the modes won't converge. Number of its
> iteration is going
> beyond 100. Worst of all, even after 100 iterations,
>  |ddv_scf|^2 is
> more than 0.4E+8. The other modes usually converged
> within 6 or 7
> iterations. I don't get any error messages during
> the phonon
> calculation. Could any of you who have experience
> with phonon
> calculation with PWSCF advise me about this trouble?
> What could be the
> reason? Obviously the structure relaxation was done
> completely for
> phonon calculation. The residual forces in the slab
> are very low.
> 
> Just another question: Is there any way to know the
> frequencies of the
> already converged modes in PWSCF? Or is it
> impossible?
> 
> Thanks a lot!
> 
> Sampyo
> 
> 


__________________________________
Do you Yahoo!?
Yahoo! SiteBuilder - Free, easy-to-use web site design software
http://sitebuilder.yahoo.com


From yanming_ma at hotmail.com  Fri Jul 25 16:16:35 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Fri, 25 Jul 2003 22:16:35 +0800
Subject: [Pw_forum] For B pseudopotential
Message-ID: <Law9-F96LTJTBUslpIW000098b0@hotmail.com>

Dear users

Does anyone have the pseudopotential for B that can apply to high pressure?
Thanks a lot in advance.

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 proffess at yandex.ru  Mon Jul 28 07:11:38 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Mon, 28 Jul 2003 09:11:38 +0400 (MSD)
Subject: [Pw_forum] Error
In-Reply-To: <200306121547.02106.giannozz@nest.sns.it>
References: <3EE86CDE.000001.22552@pantene.yandex.ru> <200306121547.02106.giannozz@nest.sns.it>
Message-ID: <3F24B08A.000005.23897@ariel.yandex.ru>

Dear PW usaers,

I got the nezt error:
.....

       **           C   tau(120) = ( -0.2454734 -0.5782699 -0.1578424  )
       **           C   tau(121) = ( -0.2104009 -0.4205185  0.0000224  )
       **           C   tau(122) = ( -0.3857310 -0.5778961 -0.5785966  )
       **           C   tau(123) = ( -0.3506644 -0.4200456 -0.7364913  )
       **           C   tau(124) = ( -0.3156031 -0.5780257 -0.5786098  )
       **           C   tau(125) = ( -0.2805347 -0.4202360 -0.7365173  )
       **           C   tau(126) = ( -0.2454747 -0.5782664 -0.5786413  )
       **           C   tau(127) = ( -0.3857204  0.1586895 -0.5785945  )
       **           C   tau(128) = ( -0.3506562  0.0007500 -0.7364848  )
       **           C   tau(129) = ( -0.3155852  0.1585417 -0.5786086  )
       **           C   tau(130) = ( -0.2805231  0.0005604 -0.7364983  )
       **           C   tau(131) = ( -0.2104035 -0.4205188 -0.7365369  )
       **           C   tau(132) = ( -0.2454504  0.1583169 -0.5786375  )
       **           C   tau(133) = ( -0.2103922  0.0002775 -0.7365495  )
       **           C   tau(134) = ( -0.4207937 -0.4199813  0.0000914  )
       **           C   tau(135) = ( -0.4207879  0.0008623  0.0000849  )
       **           C   tau(136) = ( -0.4207882  0.0008632 -0.7364904  )

     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 =15228.8379  (  78935 G-vectors)     FFT grid: (250, 25, 25)
     G cutoff =14805.8146  (  75435 G-vectors)  smooth grid: (243, 25, 25)

     nbndx  =   544  nbnd   =   326  natomwfc =   544  npwx   =      95
     nelec  =  544.00 nkb   =  1088  ngl    =     371

     Initial potential from superposition of free atoms
     Starting wfc are atomic

     Dynamical memory:  11.00Mb current,  30.24Mb maximum

     total cpu time spent up to now is     60.16 secs

     iteration #  1     ecut=    35.00 ryd     beta=0.10
     Conjugate-gradient style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  4.7

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from Efermi : error #         1
     unexpected error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

How to solve it?

Best wishes,
Sergey


From degironc at sissa.it  Mon Jul 28 10:13:56 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 28 Jul 2003 10:13:56 +0200
Subject: [Pw_forum] Error
References: <3EE86CDE.000001.22552@pantene.yandex.ru> <200306121547.02106.giannozz@nest.sns.it> <3F24B08A.000005.23897@ariel.yandex.ru>
Message-ID: <3F24DB44.2010302@sissa.it>

There could be some problem with a restart file or some other garbage in 
the scratch area or there could be something very wrong in your atomic 
configuration or a problem with the methfessel-paxton smearing you are 
using.  Please check for the first two possibilities.

As for the latter: the algorithm that search for the Fermi energy is 
based on bisection and assumes that N(e) is an increasing function of 
the energy (that is garanteed if the smearing function delta(e) is a 
 positive defined function). MP smearing of order 1 is not positive 
definite and this can create problems when using a very few k-points 
(only Gamma in your case).
Use some other smearing function. A good choice should be the 
Marzari-Vanderbilt function that is positive definite and still gives 
energies that are rather insensitive on the smearing width used (for 
reasonably small width).

all the best ,
   Stefano de Gironcoli


Sergei Lisenkov wrote:

>Dear PW usaers,
>
>I got the nezt error:
>.....
>
>       **           C   tau(120) = ( -0.2454734 -0.5782699 -0.1578424  )
>       **           C   tau(121) = ( -0.2104009 -0.4205185  0.0000224  )
>       **           C   tau(122) = ( -0.3857310 -0.5778961 -0.5785966  )
>       **           C   tau(123) = ( -0.3506644 -0.4200456 -0.7364913  )
>       **           C   tau(124) = ( -0.3156031 -0.5780257 -0.5786098  )
>       **           C   tau(125) = ( -0.2805347 -0.4202360 -0.7365173  )
>       **           C   tau(126) = ( -0.2454747 -0.5782664 -0.5786413  )
>       **           C   tau(127) = ( -0.3857204  0.1586895 -0.5785945  )
>       **           C   tau(128) = ( -0.3506562  0.0007500 -0.7364848  )
>       **           C   tau(129) = ( -0.3155852  0.1585417 -0.5786086  )
>       **           C   tau(130) = ( -0.2805231  0.0005604 -0.7364983  )
>       **           C   tau(131) = ( -0.2104035 -0.4205188 -0.7365369  )
>       **           C   tau(132) = ( -0.2454504  0.1583169 -0.5786375  )
>       **           C   tau(133) = ( -0.2103922  0.0002775 -0.7365495  )
>       **           C   tau(134) = ( -0.4207937 -0.4199813  0.0000914  )
>       **           C   tau(135) = ( -0.4207879  0.0008623  0.0000849  )
>       **           C   tau(136) = ( -0.4207882  0.0008632 -0.7364904  )
>
>     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 =15228.8379  (  78935 G-vectors)     FFT grid: (250, 25, 25)
>     G cutoff =14805.8146  (  75435 G-vectors)  smooth grid: (243, 25, 25)
>
>     nbndx  =   544  nbnd   =   326  natomwfc =   544  npwx   =      95
>     nelec  =  544.00 nkb   =  1088  ngl    =     371
>
>     Initial potential from superposition of free atoms
>     Starting wfc are atomic
>
>     Dynamical memory:  11.00Mb current,  30.24Mb maximum
>
>     total cpu time spent up to now is     60.16 secs
>
>     iteration #  1     ecut=    35.00 ryd     beta=0.10
>     Conjugate-gradient style diagonalization
>     ethr =  1.00E-02,  avg # of iterations =  4.7
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from Efermi : error #         1
>     unexpected error
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
>
>How to solve it?
>
>Best wishes,
>Sergey
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>





From giannozz at nest.sns.it  Mon Jul 28 10:30:35 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 28 Jul 2003 10:30:35 +0200
Subject: [Pw_forum] Error
In-Reply-To: <3F24B08A.000005.23897@ariel.yandex.ru>
References: <3EE86CDE.000001.22552@pantene.yandex.ru> <200306121547.02106.giannozz@nest.sns.it> <3F24B08A.000005.23897@ariel.yandex.ru>
Message-ID: <200307281030.35554.giannozz@nest.sns.it>

On Monday 28 July 2003 07:11, Sergei Lisenkov wrote:

>      G cutoff =15228.8379  (  78935 G-vectors)     FFT grid: (250, 25, 25)
>      G cutoff =14805.8146  (  75435 G-vectors)  smooth grid: (243, 25, 25)

with norm-conserving  PPs, you do not need different grids for
the smooth and the augmented charges (ecutrho=4*ecutwfc).
With ultrasoft PPs, it might be helpful to use ecutrho>4*ecutwfc,
but it makes little sense to use ecutwfc=35 Ry and ecutrho=4*36Ry.

With these grids, you cannot use more than 25 CPU

>      nbndx  =   544  nbnd   =   326  natomwfc =   544  npwx   =      95
>      nelec  =  544.00 nkb   =  1088  ngl    =     371

npwx = no more than 95 plane waves/processor? Looks weird
for a 544-electron system. You should verify your input data

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 pushpa at jncasr.ac.in  Tue Jul 29 05:17:14 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Tue, 29 Jul 2003 08:47:14 +0530 (IST)
Subject: [Pw_forum] (no subject)
Message-ID: <Pine.LNX.4.44.0307290842120.15426-100000@jncasr.ac.in>

Dear users,
While doing the phonon calculations, I get the  following error.  

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from saveall : error #         1
     reading filpun
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

Could you tell me why does this error come? I have checked all the input 
files for self consistent and non self consistent calculations and they 
are all fine.

Pushpa
 -- 



From sprokuda at dnk.ru  Tue Jul 29 10:42:09 2003
From: sprokuda at dnk.ru (sprokuda at dnk.ru)
Date: Tue, 29 Jul 2003 12:42:09 +0400
Subject: [Pw_forum] MKL question
In-Reply-To: <Law9-F96LTJTBUslpIW000098b0@hotmail.com>
References: <Law9-F96LTJTBUslpIW000098b0@hotmail.com>
Message-ID: <901892766.20030729124209@dnk.ru>

Dear PWscf users !
my name is Prokudaylo Sergey. I'm trying to work with PWscf, and I've gotten your e-mail address from
PWscf forum.  That is your message: "I have the beta version of mkl, if someone needs it, just ask."
I'm trying to compile PWscf code by ifc with MKL under RedHat 7.3, and
it seems that system doesn't see the library ( can't call it).
I've tried to run standard MKL tests, they work in the
directory of MKL installation (/opt/intel/mkl60 so on), but don't work
in any other. I've run standard scripts to add environmental
variables, but it doesn't help. I'm very beginner with Linux, and I
need some advise how to fix this problem.
Best regards, Sergey Prokudaylo.




From giannozz at nest.sns.it  Tue Jul 29 11:37:48 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 29 Jul 2003 11:37:48 +0200
Subject: [Pw_forum] phonon error
In-Reply-To: <Pine.LNX.4.44.0307290842120.15426-100000@jncasr.ac.in>
References: <Pine.LNX.4.44.0307290842120.15426-100000@jncasr.ac.in>
Message-ID: <200307291137.48521.giannozz@nest.sns.it>

On Tuesday 29 July 2003 05:17, Raghani Pushpa wrote:

> While doing the phonon calculations, I get the  following error [...]
>    from saveall : error #         1
>    reading filpun
> [...] Could you tell me why does this error come?

just guessing:
- The data file written by pw.x is bad or incomplete or
    produced by an incompatible version of the code.
- In parallel execution: the number of processors and pools
   for the phonon run should be the same as for pw.x;
   all files must be visible to all processors.

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  Tue Jul 29 11:45:07 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Tue, 29 Jul 2003 13:45:07 +0400 (MSD)
Subject: [Pw_forum] MKL question
In-Reply-To: <901892766.20030729124209@dnk.ru>
References: <Law9-F96LTJTBUslpIW000098b0@hotmail.com> <901892766.20030729124209@dnk.ru>
Message-ID: <3F264223.00000E.21441@camay.yandex.ru>

Dear Sergey,

It is bad idea to use the MKL library (about it mentioned Paolo and I tested it - it is true). If you use the Intel compiler, use the ATLAS library (on my Pentium4 it required about 30 minutes).
Or download the lapack form www.netlib.org/lapack and compile it. You need to recompile the two files from BLAS and LAPACk (in PWscf manual).

Good luck!

Sergey


From giannozz at nest.sns.it  Tue Jul 29 12:52:15 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 29 Jul 2003 12:52:15 +0200
Subject: [Pw_forum] MKL question
In-Reply-To: <3F264223.00000E.21441@camay.yandex.ru>
References: <Law9-F96LTJTBUslpIW000098b0@hotmail.com> <901892766.20030729124209@dnk.ru> <3F264223.00000E.21441@camay.yandex.ru>
Message-ID: <200307291252.15394.giannozz@nest.sns.it>

On Tuesday 29 July 2003 11:45, Sergei Lisenkov wrote:

> It is bad idea to use the MKL library

not necessarily: you need to change to uppercase the character
variables in the calls to DSYTRF and DYSTRI, then everything 
works perfectly. Note however that MKL is no longer free. Only 
beta and older versions were free (for Linux), but they are no 
longer available. ATLAS is a good replacement.

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 matteoc at MIT.EDU  Tue Jul 29 16:54:21 2003
From: matteoc at MIT.EDU (Matteo Cococcioni)
Date: Tue, 29 Jul 2003 10:54:21 -0400 (EDT)
Subject: [Pw_forum] MKL question
In-Reply-To: <901892766.20030729124209@dnk.ru>
Message-ID: <Pine.GSO.4.33L.0307291048470.21161-200000@department-of-alchemy.mit.edu>


Dear Sergey

I've been using (and other people in my group di as well) successfully the
mkl with ifc compiler and I can attach to
this message an example of makefile (make.sys file). I've used it for ifc
6 and mkl 5.1 but you can easily generalize for ifc 7 and mkl 6 (which, I
guess, is what you want).
I hope this will help you. Regards,

Matteo

On Tue, 29 Jul 2003 sprokuda at dnk.ru wrote:

> Dear PWscf users !
> my name is Prokudaylo Sergey. I'm trying to work with PWscf, and I've gotten your e-mail address from
> PWscf forum.  That is your message: "I have the beta version of mkl, if someone needs it, just ask."
> I'm trying to compile PWscf code by ifc with MKL under RedHat 7.3, and
> it seems that system doesn't see the library ( can't call it).
> I've tried to run standard MKL tests, they work in the
> directory of MKL installation (/opt/intel/mkl60 so on), but don't work
> in any other. I've run standard scripts to add environmental
> variables, but it doesn't help. I'm very beginner with Linux, and I
> need some advise how to fix this problem.
> Best regards, Sergey Prokudaylo.
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
OSHOME=/home/the_directory_where_you_have_the_code/
#
# System-dependent Make definitions for Linux, Intel compiler
# Edit according to your needs
#
# 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/ -D__LINUX -D__INTEL -D__FFTW \
           -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 = ifc
F77 = ifc
#
# Fortran compiler flags
#
# -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 -O3 -tpp7
#
# Fortran90 compiler flags
#
F90FLAGS = $(FFLAGS) -fpp $(CPPFLAGS)
#
# Fortran77 compiler flags
#
F77FLAGS = $(FFLAGS)
F77FLAGS_NOOPT = -O0
#
# C compiler flags
#
CCFLAGS  = $(CPPFLAGS) -O3 -fomit-frame-pointer
#
# 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$(OSHOME)/PH
#
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on Pentium-3
# !!! DO NOT USE MKL v. 5.2 or 6beta !!!
# Use libmkl_p3.a for Pentium-3, libmkl_p4.a for Pentium-4 machines 
# (MKL will not work for other CPUs like Athlon)
#
LIBS= -lfftw_ /opt/intel/mkl/lib/32/libmkl_lapack.a \
      /opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
# Next 2 lines for ifc 7 and mkl 6.1
#LIBS= -lfftw_ /opt/intel/mkl60/lib/32/libmkl_lapack.a \
#      /opt/intel/mkl60/lib/32/libmkl_p4.a -lpthread
MYLIB=lapack_mkl
#
# The following is for Atlas optimized blas/lapack libraries
# You may not actually need -lcblas . See the manual for details
# on how to fix I/O incompatibility problems with ifc
#
# LIBS = -lfftw -L$(HOME)/Linux_ATHLON256/ -llapack -lf77blas -lcblas -latlas
#
# The following is to use blas and lapack from the source code
#  MYLIB=blas_and_lapack
#
LD=$(F90)
LDFLAGS = $(OSHOME)/flib/flib.a -Vaxlib $(LIBS)

#
# ar:
#
AR = ar
ARFLAGS = ruv

From proffess at yandex.ru  Wed Jul 30 07:00:07 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Wed, 30 Jul 2003 09:00:07 +0400 (MSD)
Subject: [Pw_forum] MKL question
In-Reply-To: <Pine.GSO.4.33L.0307291048470.21161-200000@department-of-alchemy.mit.edu>
References: <Pine.GSO.4.33L.0307291048470.21161-200000@department-of-alchemy.mit.edu>
Message-ID: <3F2750D7.000006.17444@ariel.yandex.ru>

Dear Matteo

Thank you for your e-mail. I used the MKL 5.2 and MKL 6.0 (for Paolo: Firstly I got the beta version of mkl6.0, but recently I got whe full MKL6.0 without restrictions). But I found that PWscf compiled with ATLAS works fastly than with MKL. May be, the version 5.1 is better than 6.0 ( I don't know).

Sergey