From yang_jun-jun at hotmail.com  Tue Nov  1 04:47:59 2005
From: yang_jun-jun at hotmail.com (Jun-jun Yang)
Date: Mon, 31 Oct 2005 19:47:59 -0800
Subject: [Pw_forum] SCF convergency
In-Reply-To: <20051031171345.16335.qmail@web60316.mail.yahoo.com>
Message-ID: <BAY23-F11B4BDA6093A9A336909F0AC6F0@phx.gbl>

Hi, Eyvaz,

>
>Why you think about a local minima?

Because in my previous unconvergent run total energy had ever reached -5865 
Ry,
much lower than that of current convergent run. My co-worker used annealing
method in a MD run with CPMD to calculate the same system and got a total 
engergy
of about -5820 Ry.

>
>For test purpose, I assume, you can check lower
>conv_thr, too.

I'll try that:-)

>
> > Probably, I need to start the calculation from
> > another point to avoid
> > the local minimum. How can we do this in PWScf?
> >
>Not so clear what what do you want. Please clarify.

I was comparing scf calculation with an optimization problem of 
multivariable function.
Mathematically, when we got problem to reach a global minima, usually we 
need to
change a little our initial guess to start the search from a different point 
in the relevant
parameter space and see if it makes any difference.


Best regards,


Yang, Jun-jun

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From shaposh at isp.nsc.ru  Tue Nov  1 05:46:14 2005
From: shaposh at isp.nsc.ru (Alexander Shaposhnikov)
Date: Tue, 01 Nov 2005 10:46:14 +0600
Subject: [Pw_forum] CVS cp.x
In-Reply-To: <20051031201951.86821.qmail@web52006.mail.yahoo.com>
References: <20051031201951.86821.qmail@web52006.mail.yahoo.com>
Message-ID: <1130820374.3822.7.camel@m00>

It does not work for me. CP.x examples terminates
with the message:
"    from  newnlinit  : error #         1
      interpolation tables recalculation, not implemented yet "

I had the same problem with some previous checkout. So i just continued
to use 2.1.5 hoping it will be fixed, but its not yet.

The architecture is AMD64, ifort9.0 + icc9.0, goto-blas + ACML, mpich2.

Best Regards,
Alexander Shaposhnikov

On Mon, 2005-10-31 at 12:19 -0800, Konstantin Kudin wrote:
>   This code does work for me ...
> 
>  Could you run the examples that come with the code and see if they
> work?
> 
>  What is your architecture/libraries/compilers ?
> 
>  Kostya
> 
> 
> --- Alexander Shaposhnikov <shaposh at isp.nsc.ru> wrote:
> 
> > Hellow to all.
> > 
> > CVS (3.0) version of cp.x does not seem to be functional,
> > am i right? It always terminates with "Interpolation tables
> > recalculation  not implemented" error.
> > 
> > Best Regards,
> > Alexander Shaposhnikov
> > 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> 
> 
> 		
> __________________________________ 
> Yahoo! FareChase: Search multiple travel sites in one click.
> http://farechase.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From TAOJ0003 at ntu.edu.sg  Tue Nov  1 08:15:56 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Tue, 1 Nov 2005 15:15:56 +0800
Subject: [Pw_forum] Is there
Message-ID: <34C4FA35021357469685D8102806A1C002905B9B@mail01.student.main.ntu.edu.sg>

In the example 05,
 cat > si.chdens.in << EOF
 &input
    nfile = 1
    filepp(1) = 'sicharge'
    weight(1) = 1.0
    iflag = 2
    plot_out = 1
    output_format = 2
    fileout = 'si.rho.dat'
    e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
    e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
    nx=56, ny=40


is there anyone who can tell which direction it calculated?


From haiw201 at gmail.com  Tue Nov  1 10:34:16 2005
From: haiw201 at gmail.com (hai wang)
Date: Tue, 1 Nov 2005 17:34:16 +0800
Subject: [Pw_forum] Is there
In-Reply-To: <34C4FA35021357469685D8102806A1C002905B9B@mail01.student.main.ntu.edu.sg>
References: <34C4FA35021357469685D8102806A1C002905B9B@mail01.student.main.ntu.edu.sg>
Message-ID: <5641bb5d0511010134u42d8deb1w@mail.gmail.com>

this is a plan of (111) defined by e1 and e2 vectors

2005/11/1, #TAO JUNGUANG# <TAOJ0003 at ntu.edu.sg>:
> In the example 05,
>  cat > si.chdens.in << EOF
>  &input
>    nfile = 1
>    filepp(1) = 'sicharge'
>    weight(1) = 1.0
>    iflag = 2
>    plot_out = 1
>    output_format = 2
>    fileout = 'si.rho.dat'
>    e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
>    e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
>    nx=56, ny=40
>
>
> is there anyone who can tell which direction it calculated?
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From alessandra.satta at dsf.unica.it  Tue Nov  1 10:47:47 2005
From: alessandra.satta at dsf.unica.it (Alessandra Satta)
Date: Tue, 1 Nov 2005 10:47:47 +0100 (CET)
Subject: [Pw_forum] Is there
In-Reply-To: 
     <34C4FA35021357469685D8102806A1C002905B9B@mail01.student.main.ntu.edu.
     sg>
References: 
    <34C4FA35021357469685D8102806A1C002905B9B@mail01.student.main.ntu.edu.sg>
Message-ID: <49267.84.220.137.253.1130838467.squirrel@webmail.dsf.unica.it>

e1 [110] and e2 [001] represent the two vectors composing the plane on
which the charge density is computed and hence plotted. The origin is here
given by its default value (0 0 0).
Whenever you'll need to shift the origin to a different point you shall
add the "new origin"
coordinates: x0(1) = XX, x0(2)=YY, x0(3)= ZZ.
a.

> In the example 05,
>  cat > si.chdens.in << EOF
>  &input
>     nfile = 1
>     filepp(1) = 'sicharge'
>     weight(1) = 1.0
>     iflag = 2
>     plot_out = 1
>     output_format = 2
>     fileout = 'si.rho.dat'
>     e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
>     e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
>     nx=56, ny=40
>
>
> is there anyone who can tell which direction it calculated?
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>




From emenendez at macul.ciencias.uchile.cl  Tue Nov  1 10:55:20 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Tue, 1 Nov 2005 06:55:20 -0300 (CLST)
Subject: [Pw_forum] problem in phonon DOS calculation of HCP structure
Message-ID: <Pine.LNX.4.58.0511010648520.17628@macul.ciencias.uchile.cl>

Hello,

I encountered the same error using matdyn.x as Yi Kong. A common point is
that it happens for an hexagonal structure too.
Is there already any solution to that?
Eduardo

-----=_Part_21894_8936413.1126705567421
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline
Dear all,
I encounter a problem when I do phonon DOS calculation of HCP structure.
In=
=20
my calculation, I use 4*4*4 grid, that is to say, 12 special points to=20
perform PH.x calculation, than I use Q2r.x to get the force constants
in=20
real space. These calculations are all ended correctly. When I want to
use=
=20
matdyn.x to get the phonon DOS, an error message appeared:
********************** error message ****************

63.3333333333333333333

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from frc_blk : error #
wrong total_weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

*************************** end ****************



Polite request:
Avoid send Word attachments. To see why, take 6 minutes to read at
http://www.gnu.org/philosophy/no-word-attachments.html

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
?u?oa, Santiago
Chile
Phone: 56+2+978 74 11
http://fisica.ciencias.uchile.cl/~emenendez/


From emenendez at macul.ciencias.uchile.cl  Tue Nov  1 11:59:41 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Tue, 1 Nov 2005 07:59:41 -0300 (CLST)
Subject: [Pw_forum] Restarting cp from pwscf output
Message-ID: <Pine.LNX.4.58.0511010747490.18145@macul.ciencias.uchile.cl>

Hello developers,
I was told that now it is possible to do a CP simulation (with cp.x or
fpmd.x) using the wavefunction file system.wfc produced by pw.x .
I just did "mv system.wfc fort.91" and launch cp.x, but it did not work.

Is is possible? Is there an special requirement for the input parameters
other than equal cutoffs,nbnd,occupations, and of course, geommetry?

Thank you
Eduardo




Polite request:
Avoid send Word attachments. To see why, take 6 minutes to read at
http://www.gnu.org/philosophy/no-word-attachments.html

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
?u?oa, Santiago
Chile
Phone: 56+2+978 74 11
http://fisica.ciencias.uchile.cl/~emenendez/


From eyvaz_isaev at yahoo.com  Tue Nov  1 14:36:29 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 1 Nov 2005 05:36:29 -0800 (PST)
Subject: [Pw_forum] SCF convergency
In-Reply-To: <BAY23-F11B4BDA6093A9A336909F0AC6F0@phx.gbl>
Message-ID: <20051101133629.70321.qmail@web60318.mail.yahoo.com>

Hi,

>>Why you think about a local minima?
> 
> Because in my previous unconvergent run total energy
> had ever reached -5865 Ry, > much lower than that of
>current convergent run. My  co-worker used annealing
> method in a MD run with CPMD to calculate the same
> system and got a total  engergy  of about -5820 Ry.
>
I am not sure that total energy from 2 different
programs could be compared directly. It depends on
pseudopotentials, cutoff energies, k-mesh, etc. 
 
> >
> >For test purpose, I assume, you can check lower
> >conv_thr, too.
> 
> I'll try that:-)
OK.

> 
> >
> > > Probably, I need to start the calculation from
> > > another point to avoid
> > > the local minimum. How can we do this in PWScf?
> > >
> >Not so clear what what do you want. Please clarify.
> 
> I was comparing scf calculation with an optimization
> problem of  multivariable function.
> Mathematically, when we got problem to reach a
> global minima, usually we  need to
> change a little our initial guess to start the
> search from a different point  in the relevant
> parameter space and see if it makes any difference.
> 
Well, you can change your experimental lattice
parameter (increase and decrease it by, say, 5%), and
then calculate and compare total energies.

Bests,
Eyvaz.


		
__________________________________ 
Yahoo! FareChase: Search multiple travel sites in one click.
http://farechase.yahoo.com


From konstantin_kudin at yahoo.com  Tue Nov  1 17:51:03 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Tue, 1 Nov 2005 08:51:03 -0800 (PST)
Subject: [Pw_forum] CVS cp.x
In-Reply-To: <1130820374.3822.7.camel@m00>
Message-ID: <20051101165103.21820.qmail@web52011.mail.yahoo.com>

 I tried this cp.x on our AMD64, and also got the same error message.
I'll try the code later with FFTW to see if the library changes things.
The CVS version from the end of August used to work fine on AMD64 ...

 Note that the code does work fine with serial compilation, 32-bits and
ifc 8.1

 Kostya
 
 
 

--- Alexander Shaposhnikov <shaposh at isp.nsc.ru> wrote:

> It does not work for me. CP.x examples terminates
> with the message:
> "    from  newnlinit  : error #         1
>       interpolation tables recalculation, not implemented yet "
> 
> I had the same problem with some previous checkout. So i just
> continued
> to use 2.1.5 hoping it will be fixed, but its not yet.
> 
> The architecture is AMD64, ifort9.0 + icc9.0, goto-blas + ACML,
> mpich2.
> 
> Best Regards,
> Alexander Shaposhnikov
> 
> On Mon, 2005-10-31 at 12:19 -0800, Konstantin Kudin wrote:
> >   This code does work for me ...
> > 
> >  Could you run the examples that come with the code and see if they
> > work?
> > 
> >  What is your architecture/libraries/compilers ?
> > 
> >  Kostya
> > 
> > 
> > --- Alexander Shaposhnikov <shaposh at isp.nsc.ru> wrote:
> > 
> > > Hellow to all.
> > > 
> > > CVS (3.0) version of cp.x does not seem to be functional,
> > > am i right? It always terminates with "Interpolation tables
> > > recalculation  not implemented" error.
> > > 
> > > Best Regards,
> > > Alexander Shaposhnikov
> > > 
> > > 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > 
> > 
> > 
> > 		
> > __________________________________ 
> > Yahoo! FareChase: Search multiple travel sites in one click.
> > http://farechase.yahoo.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
> 



		
__________________________________ 
Start your day with Yahoo! - Make it your home page! 
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From giannozz at nest.sns.it  Tue Nov  1 18:04:35 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Nov 2005 18:04:35 +0100
Subject: [Pw_forum] CVS cp.x
In-Reply-To: <1130820374.3822.7.camel@m00>
References: <20051031201951.86821.qmail@web52006.mail.yahoo.com> <1130820374.3822.7.camel@m00>
Message-ID: <200511011804.35670.giannozz@nest.sns.it>

On Tuesday 01 November 2005 05:46, Alexander Shaposhnikov wrote:

> It does not work for me [...] The architecture is AMD64,
> ifort9.0 + icc9.0, goto-blas + ACML, mpich2. 

the possibility that a subtle bug shows up only for some compilers 
or some architectures or some values of the phase of the moon
can never be ruled out. A compiler bug seems to me a more likely
reason, though. There are a few things you can do to in order to 
clarify this issue:
- check if later releases of ifort 9.0 (if any) have the same problem
- check if g95 has the same problem (or a different one)
- check if the problem disapperas by disabling optimization
- find the place in the code where the error appears (use grep), 
trace it back (for instance: if it is a badly set variable, look for
theplace where is set). If it is a real bug, it shoud be tracked to 
a precise location.
  
In any event, waiting for the problem to disappear is hardly a
good strategy

Paolo

--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From stewart at cnf.cornell.edu  Tue Nov  1 18:12:32 2005
From: stewart at cnf.cornell.edu (stewart at cnf.cornell.edu)
Date: Tue, 01 Nov 2005 12:12:32 -0500
Subject: [Pw_forum] Problems running PWscf in parallel
In-Reply-To: <20051031171345.16335.qmail@web60316.mail.yahoo.com>
References: <20051031171345.16335.qmail@web60316.mail.yahoo.com>
Message-ID: <20051101171233.15656.qmail@xuxa.iecc.com>

Hi all, 

  I am having problems getting PWscf to run in parallel on a red-hat linux 
cluster using lam-mpi.  When I start the calculation, I get the standard 
header information along with the number of processors that will be used.  
Then the program appears to hang even on simple calculations.  I have tried 
running it in directories that can be seen by NFS and also on scratch 
directories outside the NFS with no luck. 

 I have set the runs up with a hostfile for 4 nodes with 2 processors each.  
Using both: 

mpirun -np 8 pw.x < run.in > run.out 

mpirun C pw.x < run.in > run.out 

I run into the same problem. 

When the program starts it tries to start 2 processes on 4 different nodes.  
Shortly after this, the second process on each node quits and I am left with 
4 pw.x runs on 4 nodes without any output.  Memory usage of these processors 
is less than 1% so I know they aren't doing any significant work. 

I would appreciate any suggestions that people have on why some pw.x 
processes are falling out would be greatly appreciated! 

Thanks, 

Derek 

#################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856 




From giannozz at nest.sns.it  Tue Nov  1 19:48:40 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Nov 2005 19:48:40 +0100
Subject: [Pw_forum] magnetization and spin contamination
In-Reply-To: <436541F7.7080809@Princeton.EDU>
References: <436541F7.7080809@Princeton.EDU>
Message-ID: <200511011948.40132.giannozz@nest.sns.it>

On Sunday 30 October 2005 22:58, Silviu Zilberman wrote:

> I have a few questions related to spin-polarized calculations in PWSCF:
>
> 1. Is there a way to get the spin contamination information?

not presently, but in CP there is an estimation (or maybe two)
of spin contamination that could be easily adapted to PWscf

> 2. One can constrain the total magnetization. The INPUT_PW file provides 
> some information on how it is done in the non-collinear case, but the 
> collinear case (nspin=2) is more obscured. Could someone explain it 
> some more or point me to a reference?

see example 13

> 3. Can one remove the spin-contamination by constraining to total
> magnetization to the correct value s(s+1)?

I think that the constraints are on S_z (for a generic direction of z),
not on S^2, but I might be wrong

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Tue Nov  1 19:54:01 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Nov 2005 19:54:01 +0100
Subject: [Pw_forum] mixing in non-collinear case
In-Reply-To: <1169.81.56.70.96.1129909748.squirrel@dsm-mail>
References: <200510201147.19621.alberto.milani@chem.polimi.it> <200510201209.16817.giannozz@nest.sns.it> <1169.81.56.70.96.1129909748.squirrel@dsm-mail>
Message-ID: <200511011954.01009.giannozz@nest.sns.it>

On Friday 21 October 2005 17:49, Cyrille Barreteau wrote:

> I was wondering what kind of mixing is used in the
> non collinear version of pwscf (pwnc)

the same as in the collinear version. The main difference
is how the error on the energy is estimated

> And more importantly which quantity is mixed?

rho(r) and M(r), where M is the magnetization vector
along x,y,z, I think (no warranty)

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From proffess at yandex.ru  Tue Nov  1 19:56:31 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Tue, 1 Nov 2005 21:56:31 +0300 (MSK)
Subject: [Pw_forum] Problems running PWscf in parallel
In-Reply-To: <20051101171233.15656.qmail@xuxa.iecc.com>
References: <20051031171345.16335.qmail@web60316.mail.yahoo.com> <20051101171233.15656.qmail@xuxa.iecc.com>
Message-ID: <4367BA5F.000004.31873@camay.yandex.ru>

Dear Derek,

>mpirun -np 8 pw.x < run.in > run.out 
>
>mpirun C pw.x < run.in > run.out 


Try  mpirun -np 8 pw.x -inp run.in > run.out 

instead. Some implementations of MPI doesn't know how to read from standart input.

Sergey


From giannozz at nest.sns.it  Tue Nov  1 20:13:03 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Nov 2005 20:13:03 +0100
Subject: [Pw_forum] problem in phonon DOS calculation of HCP structure
In-Reply-To: <Pine.LNX.4.58.0511010648520.17628@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0511010648520.17628@macul.ciencias.uchile.cl>
Message-ID: <200511012013.03796.giannozz@nest.sns.it>

On Tuesday 01 November 2005 10:55, Eduardo Ariel Menendez P wrote:

> I encountered the same error using matdyn.x as Yi Kong. 
> A common point is that it happens for an hexagonal structure
> too. Is there already any solution to that?

no, but you might contribute to the solution by finding exactly
under which conditions this happens, or even by providing
an example that doesn't take hours to run

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From stewart at cnf.cornell.edu  Tue Nov  1 20:18:49 2005
From: stewart at cnf.cornell.edu (stewart at cnf.cornell.edu)
Date: Tue, 01 Nov 2005 14:18:49 -0500
Subject: [Pw_forum] Re: Problems running PWscf in parallel - MPI_ALLreduce
In-Reply-To: <4367BA5F.000004.31873@camay.yandex.ru>
References: <20051031171345.16335.qmail@web60316.mail.yahoo.com>
            <20051101171233.15656.qmail@xuxa.iecc.com>
            <4367BA5F.000004.31873@camay.yandex.ru>
Message-ID: <20051101191849.17514.qmail@xuxa.iecc.com>

Hi Sergey, 

  Thanks for the suggestion.  It does appear to be a standard input issue.  
I found that I could make a short batch file (pw.run) with a single run line 

pw.x < in.file > out.file 

and get mpirun to run through that with mpirun -np 1 pw.run.  The -inp 
option also allows me to read in the input file.  Thanks for that tip. 

However, when I move to calculations with more than one process, I am now 
getting the following error: 

MPI_Allreduce: invalid operation: Invalid argument (rank 0, MPI_COMM_WORLD)
Rank (0, MPI_COMM_WORLD): Call stack within LAM:
Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
Rank (0, MPI_COMM_WORLD):  - main()
 ---------------------------------------------------------------------------- 
 -
One of the processes started by mpirun has exited with a nonzero exit
code.  This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application. 

PID 25962 failed on node n0 (192.168.198.104) with exit status 22. 

I am using lam-mpi (7.1.1) and the intel fortran compilers (version 8.1).  I 
dug through the espresso archive and it appears that this error has come up 
before.  However, I didn't see a resolution to the problem listed.  Has 
anyone found a solution to this problem? 

Thanks, 

Derek 

################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu 

 

Sergey Lisenkov writes: 

> Dear Derek, 
> 
>>mpirun -np 8 pw.x < run.in > run.out  
>>
>>mpirun C pw.x < run.in > run.out 
>  
> 
> Try  mpirun -np 8 pw.x -inp run.in > run.out  
> 
> instead. Some implementations of MPI doesn't know how to read from standart input. 
> 
> Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
 



From emenendez at macul.ciencias.uchile.cl  Tue Nov  1 21:29:55 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Tue, 1 Nov 2005 17:29:55 -0300 (CLST)
Subject: [Pw_forum] problem in phonon DOS calculation of HCP structure
Message-ID: <Pine.LNX.4.58.0511011715580.23312@macul.ciencias.uchile.cl>

Dear Paolo,

Thanks for your reply.
I can contribute two files of force constants: one for a 5x5x1 mesh, with
which matdyn.x works, and one for a Gamma only mesh for the same system,
for which matdyn.x produces the error.

I can also contribute the dynamical matrix files  generated by ph.x, from
which the force constants are generated using q2r.x

Running q2r.x and matdyn.x is inmediat[Be, you know better than me. Is it
enough? Can I sent you an  attachment with a tar file?

On the other hand, the calculation of the dynamical matrix
for the gamma point takes several days in a single CPU. I hope it is not
needed.

Best regards
Eduardo

Polite request:
Avoid send Word attachments. To see why, take 6 minutes to read at
http://www.gnu.org/philosophy/no-word-attachments.html

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
?u?oa, Santiago
Chile
Phone: 56+2+978 74 11
http://fisica.ciencias.uchile.cl/~emenendez/



From stewart at cnf.cornell.edu  Tue Nov  1 22:06:44 2005
From: stewart at cnf.cornell.edu (stewart at cnf.cornell.edu)
Date: Tue, 01 Nov 2005 16:06:44 -0500
Subject: [Pw_forum] Solved! Re: Problems running PWscf in parallel
In-Reply-To: <4367BA5F.000004.31873@camay.yandex.ru>
References: <20051031171345.16335.qmail@web60316.mail.yahoo.com>
            <20051101171233.15656.qmail@xuxa.iecc.com>
            <4367BA5F.000004.31873@camay.yandex.ru>
Message-ID: <20051101210644.22403.qmail@xuxa.iecc.com>

Hi all, 

  Through some helpful comments from pwscf users, I have been able to get 
the parallel version of the espresso package to compile with lam-mpi and 
ifort v8.1.  I was running into a problem where MPI crashed on multiple 
processor runs with the following statement 

MPI_Allreduce: invalid operation: Invalid argument (rank 0, MPI_COMM_WORLD)
Rank (0, MPI_COMM_WORLD): Call stack within LAM:
Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
Rank (0, MPI_COMM_WORLD):  - main() 

Marco Fornari suggested changing the following three lines of f_def.h
in the include directory from 

#if defined(__LAM) && ( defined (__LINUX) || defined (__LINUX64) )
#define MPI_REAL8 MPI_DOUBLE_PRECISION
#endif 

to 

#if defined(__LAM) || ( defined (__LINUX) || defined (__LINUX64) )
#define MPI_REAL8 MPI_DOUBLE_PRECISION
#endif 

When I recompiled the code with this fix, I had no problems running pw.x in 
parallel on multiple processors.  This change might be a good thing to 
implement in the next version of the espresso package. 

Thanks again, 

Derek 

################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu 




From giannozz at nest.sns.it  Tue Nov  1 22:36:08 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Nov 2005 22:36:08 +0100
Subject: [Pw_forum] Solved! Re: Problems running PWscf in parallel
In-Reply-To: <20051101210644.22403.qmail@xuxa.iecc.com>
References: <20051031171345.16335.qmail@web60316.mail.yahoo.com> <4367BA5F.000004.31873@camay.yandex.ru> <20051101210644.22403.qmail@xuxa.iecc.com>
Message-ID: <200511012236.08705.giannozz@nest.sns.it>

On Tuesday 01 November 2005 22:06, stewart at cnf.cornell.edu wrote:

> Marco Fornari suggested changing the following three lines of f_def.h
> in the include directory from
>
> #if defined(__LAM) && ( defined (__LINUX) || defined (__LINUX64) )
> #define MPI_REAL8 MPI_DOUBLE_PRECISION
> #endif
>
> to
>
> #if defined(__LAM) || ( defined (__LINUX) || defined (__LINUX64) )
> #define MPI_REAL8 MPI_DOUBLE_PRECISION
> #endif

I don't see the difference: if you have a Linux PC, either a 32- or a 64-bit
machine, and if you #define __LAM, in both cases you have the same result
(i.e. redefine  MPI_REAL8, which some implementation of LAM don't like,
to MPI_DOUBLE_PRECISION). If you don't define __LAM you may have a 
different result, but this is exactly why __LAM is there and why it should
be #define'd if needed

> This change might be a good thing to implement in the next version
> of the espresso package. 

it would break other cases, for sure

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From stewart at cnf.cornell.edu  Tue Nov  1 23:03:20 2005
From: stewart at cnf.cornell.edu (stewart at cnf.cornell.edu)
Date: Tue, 01 Nov 2005 17:03:20 -0500
Subject: [Pw_forum] Re: Solved! Re: Problems running PWscf in parallel
In-Reply-To: <200511012236.08705.giannozz@nest.sns.it>
References: <20051031171345.16335.qmail@web60316.mail.yahoo.com>
            <4367BA5F.000004.31873@camay.yandex.ru>
            <20051101210644.22403.qmail@xuxa.iecc.com>
            <200511012236.08705.giannozz@nest.sns.it>
Message-ID: <20051101220320.5492.qmail@xuxa.iecc.com>

Hi Paolo, 

  I took a look at my make.sys file and you are correct.  The LAM variable 
was not defined by the configuration utility in my case and the lack of it 
was the source of my problem.  The fix below did take care of the problem in 
my case, however I agree that use of it in other scenarios could cause 
problems.  I was glad to see the code running in parallel and sent the email 
off before I followed through the implications.  Does the configure utility 
check for the presence of lam-mpi or does this have to be added in manually? 

Thanks, 

Derek 

 

Paolo Giannozzi writes: 

> On Tuesday 01 November 2005 22:06, stewart at cnf.cornell.edu wrote: 
> 
>> Marco Fornari suggested changing the following three lines of f_def.h
>> in the include directory from 
>>
>> #if defined(__LAM) && ( defined (__LINUX) || defined (__LINUX64) )
>> #define MPI_REAL8 MPI_DOUBLE_PRECISION
>> #endif 
>>
>> to 
>>
>> #if defined(__LAM) || ( defined (__LINUX) || defined (__LINUX64) )
>> #define MPI_REAL8 MPI_DOUBLE_PRECISION
>> #endif
> 
> I don't see the difference: if you have a Linux PC, either a 32- or a 64-bit
> machine, and if you #define __LAM, in both cases you have the same result
> (i.e. redefine  MPI_REAL8, which some implementation of LAM don't like,
> to MPI_DOUBLE_PRECISION). If you don't define __LAM you may have a 
> different result, but this is exactly why __LAM is there and why it should
> be #define'd if needed 
> 
>> This change might be a good thing to implement in the next version
>> of the espresso package. 
> 
> it would break other cases, for sure 
> 
> Paolo 
> 
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
 



From giannozz at nest.sns.it  Tue Nov  1 23:13:47 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 1 Nov 2005 23:13:47 +0100
Subject: [Pw_forum] Re: Solved! Re: Problems running PWscf in parallel
In-Reply-To: <20051101220320.5492.qmail@xuxa.iecc.com>
References: <20051031171345.16335.qmail@web60316.mail.yahoo.com> <200511012236.08705.giannozz@nest.sns.it> <20051101220320.5492.qmail@xuxa.iecc.com>
Message-ID: <200511012313.47603.giannozz@nest.sns.it>

On Tuesday 01 November 2005 23:03, stewart at cnf.cornell.edu wrote:

> Does the configure utility check for the presence of lam-mpi

it should, but it doesn't. I have no idea on how to do this.

> or does  this have to be added in manually?

right now, yes. Thank you anyway for pointing out both the problem
and the solution: at least the documentation will be more complete
(this potential problem was completely undocumented)

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From konstantin_kudin at yahoo.com  Wed Nov  2 01:35:44 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Tue, 1 Nov 2005 16:35:44 -0800 (PST)
Subject: [Pw_forum] CVS cp.x
In-Reply-To: <200511011804.35670.giannozz@nest.sns.it>
Message-ID: <20051102003544.37970.qmail@web52011.mail.yahoo.com>

 OK. Here is some indication of where the problem might be.

 When I compiled things with -D__USE_INTERNAL_FFTW, I had the same
error message on AMD64.

 Once I recompiled with the external FFTW library, the code works.

 So either today's fix for "pseudopot.f90" took care of the problem,
or, there is an issue with the internal FFTW library.

 It is likely that nobody's build is testing -D__USE_INTERNAL_FFTW, so
things have gotten out of sync.

 Kostya



--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> On Tuesday 01 November 2005 05:46, Alexander Shaposhnikov wrote:
> 
> > It does not work for me [...] The architecture is AMD64,
> > ifort9.0 + icc9.0, goto-blas + ACML, mpich2. 
> 
> the possibility that a subtle bug shows up only for some compilers 
> or some architectures or some values of the phase of the moon
> can never be ruled out. A compiler bug seems to me a more likely
> reason, though. There are a few things you can do to in order to 
> clarify this issue:
> - check if later releases of ifort 9.0 (if any) have the same problem
> - check if g95 has the same problem (or a different one)
> - check if the problem disapperas by disabling optimization
> - find the place in the code where the error appears (use grep), 
> trace it back (for instance: if it is a badly set variable, look for
> theplace where is set). If it is a real bug, it shoud be tracked to 
> a precise location.
>   
> In any event, waiting for the problem to disappear is hardly a
> good strategy
> 
> Paolo
> 
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
__________________________________ 
Yahoo! FareChase: Search multiple travel sites in one click.
http://farechase.yahoo.com


From konstantin_kudin at yahoo.com  Wed Nov  2 02:19:58 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Tue, 1 Nov 2005 17:19:58 -0800 (PST)
Subject: [Pw_forum] CVS cp.x
In-Reply-To: <20051102003544.37970.qmail@web52011.mail.yahoo.com>
Message-ID: <20051102011959.73859.qmail@web52010.mail.yahoo.com>

 It does look like fix for "pseudopot.f90" took care of the problem!

 Kostya


--- Konstantin Kudin <konstantin_kudin at yahoo.com> wrote:

>  OK. Here is some indication of where the problem might be.
> 
>  When I compiled things with -D__USE_INTERNAL_FFTW, I had the same
> error message on AMD64.
> 
>  Once I recompiled with the external FFTW library, the code works.
> 
>  So either today's fix for "pseudopot.f90" took care of the problem,
> or, there is an issue with the internal FFTW library.
> 
>  It is likely that nobody's build is testing -D__USE_INTERNAL_FFTW,
> so
> things have gotten out of sync.
> 
>  Kostya
> 
> 
> 
> --- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> 
> > On Tuesday 01 November 2005 05:46, Alexander Shaposhnikov wrote:
> > 
> > > It does not work for me [...] The architecture is AMD64,
> > > ifort9.0 + icc9.0, goto-blas + ACML, mpich2. 
> > 
> > the possibility that a subtle bug shows up only for some compilers 
> > or some architectures or some values of the phase of the moon
> > can never be ruled out. A compiler bug seems to me a more likely
> > reason, though. There are a few things you can do to in order to 
> > clarify this issue:
> > - check if later releases of ifort 9.0 (if any) have the same
> problem
> > - check if g95 has the same problem (or a different one)
> > - check if the problem disapperas by disabling optimization
> > - find the place in the code where the error appears (use grep), 
> > trace it back (for instance: if it is a badly set variable, look
> for
> > theplace where is set). If it is a real bug, it shoud be tracked to
> 
> > a precise location.
> >   
> > In any event, waiting for the problem to disappear is hardly a
> > good strategy
> > 
> > Paolo
> > 
> > --
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> 
> 
> 		
> __________________________________ 
> Yahoo! FareChase: Search multiple travel sites in one click.
> http://farechase.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



	
		
__________________________________ 
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From tangney at civet.berkeley.edu  Wed Nov  2 06:50:25 2005
From: tangney at civet.berkeley.edu (Paul Tangney)
Date: Tue, 1 Nov 2005 21:50:25 -0800 (PST)
Subject: [Pw_forum] Problem with FPMD
Message-ID: <Pine.LNX.4.33.0511012139560.27058-100000@civet.berkeley.edu>

Dear FPMD user(s),

I just relaxed the same system with PWSCF and FPMD
and got *completely* different results. Forces
and energies were even different for the starting
configuration. I did an electron minimization on the
system with CP and it agreed with PWSCF.
I checked different electron minimization schemes
within FPMD and they were all consistent with one
another, so maybe it just isn't reading the
pseudopotentials properly.

Nobody answered my last question about whether FPMD is
being maintained, so maybe its not, but if there is another
user out there, you should know : It may not be working properly.
This is a great pity - its a very nice code.

I can provide details (input files etc..) if anyone is interested.
The PP's were downloaded from pwscf.org.

Regards,

Paul


-- 
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab.         E-mail: PTTangney at lbl.gov
1 Cyclotron Road, Bldg 66                  Phone: (510) 642-2635
Berkeley, CA 94720                         Fax :  (510) 643-9345
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo



From zjspam at gmail.com  Wed Nov  2 07:36:53 2005
From: zjspam at gmail.com (Jian ZHOU)
Date: Wed, 2 Nov 2005 14:36:53 +0800
Subject: [Pw_forum] inconsistent angular momentum
Message-ID: <8d38992a0511012236r1d20691bkd5ca33f875a76cac@mail.gmail.com>

Dear all,

I am try to do some LSDA+U calculations of YMnO3. I downloaded the pbe
pseudo potential of them.

Since there are only one kind of PP of Mn: Mn.pbe-sp-van.UPF ,  so I
used the Y.pbe-nsp-van.UPF and O.pbe-van_ak.UPF for the Y and O.

However, a error occurs, which looks happening during reading the PP.
Does anyone ever encountered the similar problems? I searched in the
forum, It seemed that no similar errors discussed before.

     Program PWSCF     v.2.1.5  starts ...
     Today is  2Nov2005 at 14:57:24

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_pseudo_nl : error #         1
     inconsistent angular momentum for Q_ij
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_13777:  p4_error: : 0



Thank you in advance.

Best wishes,

zhoujian


From silviu at Princeton.EDU  Wed Nov  2 08:12:14 2005
From: silviu at Princeton.EDU (Silviu Zilberman)
Date: Wed, 02 Nov 2005 09:12:14 +0200
Subject: [Pw_forum] Problem with FPMD
In-Reply-To: <Pine.LNX.4.33.0511012139560.27058-100000@civet.berkeley.edu>
References: <Pine.LNX.4.33.0511012139560.27058-100000@civet.berkeley.edu>
Message-ID: <436866CE.5080305@Princeton.EDU>

Dear Paul,

 FPMD and CP were merged to a single code (cp.x), as you could see if 
you download the cvs version. Try using this version, it should be 
consistent with PWSCF.

Silviu.

Paul Tangney wrote:

>Dear FPMD user(s),
>
>I just relaxed the same system with PWSCF and FPMD
>and got *completely* different results. Forces
>and energies were even different for the starting
>configuration. I did an electron minimization on the
>system with CP and it agreed with PWSCF.
>I checked different electron minimization schemes
>within FPMD and they were all consistent with one
>another, so maybe it just isn't reading the
>pseudopotentials properly.
>
>Nobody answered my last question about whether FPMD is
>being maintained, so maybe its not, but if there is another
>user out there, you should know : It may not be working properly.
>This is a great pity - its a very nice code.
>
>I can provide details (input files etc..) if anyone is interested.
>The PP's were downloaded from pwscf.org.
>
>Regards,
>
>Paul
>
>
>  
>



From silviu at Princeton.EDU  Wed Nov  2 08:43:07 2005
From: silviu at Princeton.EDU (Silviu Zilberman)
Date: Wed, 02 Nov 2005 09:43:07 +0200
Subject: [Pw_forum] Problem with FPMD
In-Reply-To: <Pine.LNX.4.33.0511012139560.27058-100000@civet.berkeley.edu>
References: <Pine.LNX.4.33.0511012139560.27058-100000@civet.berkeley.edu>
Message-ID: <43686E0B.1030407@Princeton.EDU>

In order to use some of the fpmd features in the combined code you have 
to specify:

calculation = 'fpmd'

in the &CONTROL name list. See INPUT_CP for more details:

calculation    CHARACTER ( default = 'cp' )
...
               fpmd     = CP works in FPMD compatibility mode, with all FPMD
                          features not yet ported in CP, but works only for
                          norm-conserving pseudopotentials
...

Silviu.

Paul Tangney wrote:

>Dear FPMD user(s),
>
>I just relaxed the same system with PWSCF and FPMD
>and got *completely* different results. Forces
>and energies were even different for the starting
>configuration. I did an electron minimization on the
>system with CP and it agreed with PWSCF.
>I checked different electron minimization schemes
>within FPMD and they were all consistent with one
>another, so maybe it just isn't reading the
>pseudopotentials properly.
>
>Nobody answered my last question about whether FPMD is
>being maintained, so maybe its not, but if there is another
>user out there, you should know : It may not be working properly.
>This is a great pity - its a very nice code.
>
>I can provide details (input files etc..) if anyone is interested.
>The PP's were downloaded from pwscf.org.
>
>Regards,
>
>Paul
>
>
>  
>



From g.ballabio at cineca.it  Wed Nov  2 10:48:31 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed,  2 Nov 2005 10:48:31 +0100 (MET)
Subject: [Pw_forum] Problem with FPMD
In-Reply-To: <Pine.LNX.4.33.0511012139560.27058-100000@civet.berkeley.edu>
	(from tangney@civet.berkeley.edu on Wed Nov  2 06:50:25 2005)
References: <Pine.LNX.4.33.0511012139560.27058-100000@civet.berkeley.edu>
Message-ID: <1130924910l.4474l.0l@nb-ballabio.cineca.it>

On 11/02/2005 06:50:25 AM, Paul Tangney wrote:
> Nobody answered my last question about whether FPMD is
> being maintained, so maybe its not, but if there is another
> user out there, you should know : It may not be working properly.
> This is a great pity - its a very nice code.

Hi Paul,
FPMD is being merged with CP since we see no need to maintain two  
separate Car-Parrinello codes. Current state in CVS is, there is no  
more standalone FPMD executable, but you can run CP in "FPMD  
compatibility mode" (with "calculation = 'fpmd'" if I remember  
correctly). Eventually CP will have all functionality of FPMD.
Carlo Cavazzoni is doing the merge work, you may contact him if you  
need more info (I'm not sure whether he reads this list).

Gerardo



From Steven.Kirk at htu.se  Wed Nov  2 13:47:35 2005
From: Steven.Kirk at htu.se (Steven Kirk)
Date: Wed, 02 Nov 2005 13:47:35 +0100
Subject: [Pw_forum] Evaluation of metallic/non-metallic conduction in carbon nanotubes
Message-ID: <4368B567.7050906@htu.se>

Hello,

I want to conduct a set of calculations on carbon nanotubes of different 
diameters and chiralities to establish:

1. If they are metallic, i.e. conducting, along the nanotube length
2. If they are not metallic, evaluating the band gap

Do I need to do an PW 'scf' run followed by a PW 'nscf' run? What 
smearing/occupancy parameters do I need to set (suggested values 
welcome) ? I have not spotted a clear output of the calculated band gap 
anywhere in PW's output files, so how can I calculate the band gap from 
the data given ?

Many thanks in advance,
Steve Kirk
-- 
Dr. Steven R. Kirk          <Steven.Kirk at htu.se, S.R.Kirk at physics.org>
Dept. of Computer Science, TMD               http://taconet.webhop.org
Univ. of Trollhattan/Uddevalla   Ph: +46 520 475318 Fax:+46 520 475399
P.O. Box 957 Trollhattan 461 29 SWEDEN


From silviu at Princeton.EDU  Wed Nov  2 13:51:05 2005
From: silviu at Princeton.EDU (Silviu Zilberman)
Date: Wed, 02 Nov 2005 14:51:05 +0200
Subject: [Pw_forum] magnetization and spin contamination
In-Reply-To: <200511011948.40132.giannozz@nest.sns.it>
References: <436541F7.7080809@Princeton.EDU> <200511011948.40132.giannozz@nest.sns.it>
Message-ID: <4368B639.6010808@Princeton.EDU>

Thanks for the reply!
Silviu.

Paolo Giannozzi wrote:

>On Sunday 30 October 2005 22:58, Silviu Zilberman wrote:
>
>  
>
>>I have a few questions related to spin-polarized calculations in PWSCF:
>>
>>1. Is there a way to get the spin contamination information?
>>    
>>
>
>not presently, but in CP there is an estimation (or maybe two)
>of spin contamination that could be easily adapted to PWscf
>
>  
>
>>2. One can constrain the total magnetization. The INPUT_PW file provides 
>>some information on how it is done in the non-collinear case, but the 
>>collinear case (nspin=2) is more obscured. Could someone explain it 
>>some more or point me to a reference?
>>    
>>
>
>see example 13
>
>  
>
>>3. Can one remove the spin-contamination by constraining to total
>>magnetization to the correct value s(s+1)?
>>    
>>
>
>I think that the constraints are on S_z (for a generic direction of z),
>not on S^2, but I might be wrong
>
>Paolo
>
>  
>



From marzari at MIT.EDU  Wed Nov  2 16:10:50 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Wed, 02 Nov 2005 10:10:50 -0500
Subject: [Pw_forum] Evaluation of metallic/non-metallic conduction in
 carbon nanotubes
In-Reply-To: <4368B567.7050906@htu.se>
References: <4368B567.7050906@htu.se>
Message-ID: <4368D6FA.8030104@mit.edu>


Hi Steve,


1) example 1 of the espresso distribution shows how to do a band
structure

2) smearing "m-v", temperature around .03 Ry

3) (m,n) nanotubes that have m-n = 0 or a multiple of 3 are metallic.
Very narrow tubes might deviate from this simple rule, that is
obtained by folding of graphene BZ. A lot of groups have
published band structures of SWNTs.

			nicola



Steven Kirk wrote:

> Hello,
> 
> I want to conduct a set of calculations on carbon nanotubes of different 
> diameters and chiralities to establish:
> 
> 1. If they are metallic, i.e. conducting, along the nanotube length
> 2. If they are not metallic, evaluating the band gap
> 
> Do I need to do an PW 'scf' run followed by a PW 'nscf' run? What 
> smearing/occupancy parameters do I need to set (suggested values 
> welcome) ? I have not spotted a clear output of the calculated band gap 
> anywhere in PW's output files, so how can I calculate the band gap from 
> the data given ?
> 
> Many thanks in advance,
> Steve Kirk

-- 
---------------------------------------------------------------------
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 TAOJ0003 at ntu.edu.sg  Thu Nov  3 04:49:24 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Thu, 3 Nov 2005 11:49:24 +0800
Subject: [Pw_forum] The band gap problem
Message-ID: <34C4FA35021357469685D8102806A1C002905B9C@mail01.student.main.ntu.edu.sg>

Hi Dear pwscf user

 I am simulating the band structure of TiO2, at first ,I use nscf to
calculate the band structure of TiO2 ,and got the band gap of 3.3eV
,which is very close to the experiment value. But as the following, I
use the input file like this to calculate the DOS,
&inputpp
   outdir='/home/tao/NEW_TiO2/band/new/test/'
    prefix='TiO2'
    fildos='TiO2.dos'
    Emin=3.0, Emax=25.0, DeltaE=0.1
   
/
     And my dos figure show that the band gap is about 2eV. So I am
confused , I think these two method should give me the same value of the
band gap, but they are different. So is there anyone who can tell me
why? Thanks in advance.



From TAOJ0003 at ntu.edu.sg  Thu Nov  3 08:04:02 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Thu, 3 Nov 2005 15:04:02 +0800
Subject: [Pw_forum] =?GB2312?B?tPC4tDogW1B3X2ZvcnVtXSBJcyB0aGVyZQ==?=
Message-ID: <34C4FA35021357469685D8102806A1C002905B9D@mail01.student.main.ntu.edu.sg>

Based on the vectors e1 and e2, is that plane should be 110?


-----????-----
???: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] ?? hai wang
????: 2005?11?1? 17:34
???: pw_forum at pwscf.org
??: Re: [Pw_forum] Is there

this is a plan of (111) defined by e1 and e2 vectors

2005/11/1, #TAO JUNGUANG# <TAOJ0003 at ntu.edu.sg>:
> In the example 05,
>  cat > si.chdens.in << EOF
>  &input
>    nfile = 1
>    filepp(1) = 'sicharge'
>    weight(1) = 1.0
>    iflag = 2
>    plot_out = 1
>    output_format = 2
>    fileout = 'si.rho.dat'
>    e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
>    e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
>    nx=56, ny=40
>
>
> is there anyone who can tell which direction it calculated?
> _______________________________________________
> 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  Thu Nov  3 09:31:44 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 3 Nov 2005 09:31:44 +0100
Subject: [Pw_forum] =?gb2312?q?=B4=F0=B8=B4=3A_=5BPw=5Fforum=5D_Is?= there
In-Reply-To: <34C4FA35021357469685D8102806A1C002905B9D@mail01.student.main.ntu.edu.sg>
References: <34C4FA35021357469685D8102806A1C002905B9D@mail01.student.main.ntu.edu.sg>
Message-ID: <200511030931.44614.giannozz@nest.sns.it>

On Thursday 03 November 2005 08:04, #TAO JUNGUANG# wrote:

> Based on the vectors e1 and e2, is that plane should be 110?

it is

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Thu Nov  3 09:43:12 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 3 Nov 2005 09:43:12 +0100
Subject: [Pw_forum] The band gap problem
In-Reply-To: <34C4FA35021357469685D8102806A1C002905B9C@mail01.student.main.ntu.edu.sg>
References: <34C4FA35021357469685D8102806A1C002905B9C@mail01.student.main.ntu.edu.sg>
Message-ID: <200511030943.12798.giannozz@nest.sns.it>

On Thursday 03 November 2005 04:49, #TAO JUNGUANG# wrote:

>  I am simulating the band structure of TiO2, at first ,I use nscf to
> calculate the band structure of TiO2 ,and got the band gap of 3.3eV
> ,which is very close to the experiment value.

and this is very strange: calculated gaps in DFT are typically
20 to 50% smaller than experimental gaps

> But as the following, I use the input file like this to calculate 
> the DOS, 
> &inputpp
>    outdir='/home/tao/NEW_TiO2/band/new/test/'
>     prefix='TiO2'
>     fildos='TiO2.dos'
>     Emin=3.0, Emax=25.0, DeltaE=0.1
>
> /
>      And my dos figure show that the band gap is about 2eV.

if you did not specify a broadening, or tetrahedra, in the input data 
file, the value of DeltaE (0.1 eV) is used as broadening. This should
be printed in the output.

P.
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From TAOJ0003 at ntu.edu.sg  Thu Nov  3 09:56:32 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Thu, 3 Nov 2005 16:56:32 +0800
Subject: [Pw_forum] =?GB2312?B?tPC4tDogW1B3X2ZvcnVtXSBUaGUgYmFuZCBnYXAgcHJvYmxlbQ==?=
Message-ID: <34C4FA35021357469685D8102806A1C002905B9E@mail01.student.main.ntu.edu.sg>

Yes, it is very strange, even it agree very well with the experiment value (3.2eV). so I am wonder if there are something wrong. And I have double checked my input file, nothing I have got. So I put important part of my input/output file in the following, hope there is someone who can help me.
   


Input file:
  &CONTROL
  calculation='nscf',
  restart_mode='from_scratch',
   pseudo_dir='/home/tao/pseudo/',
  prefix='TiO2',
   tstress=.true.
  tprnfor=.true.
/
&SYSTEM
 ibrav=6, a=4.594,c=2.958, nat=6,ntyp=2,
 ecutwfc=50,ecutrho=300,nbnd=32
/
&ELECTRONS
  conv_thr=1.0d-8,
  mixing_beta=0.7,
  mixing_mode='plain',
/

ATOMIC_SPECIES
 Ti  47.867   Ti.vdb.UPF
 O   15.9994  O.vdb.UPF

ATOMIC_POSITIONS crystal
Ti 0.00 0.00 0.00
Ti 0.5  0.5  0.5
O  0.3053 0.3053 0.00
O  0.6947 0.6947 0.00
O  0.1947 0.8053 0.50
O  0.8053 0.1947 0.50
K_POINTS 
36
 .........
Output file 

 k = 0.0000 0.0000 0.0000     band energies (ev):

   -48.0513 -48.0328 -24.6394 -24.6394 -24.5918 -24.5555 -24.4560 -24.4560
   -10.8949  -9.9359  -9.1136  -9.1136   1.4513   1.7754   2.9432   3.3134
     3.3134   4.5065   4.5065   4.9294   5.9502   6.2828   6.2828   6.9172
    10.1728  10.2878  10.7490  10.7491  10.8082  12.5115  12.6253  14.3036

 10.1728-6.9172=3.2556


From loison at cpfs.mpg.de  Thu Nov  3 10:10:51 2005
From: loison at cpfs.mpg.de (Dr. Claire Loison)
Date: Thu, 3 Nov 2005 10:10:51 +0100 (MET)
Subject: [Pw_forum] phonon symmetry  at any point
Message-ID: <Pine.OSF.4.64.0511030934480.17566@holmes.cpfs.mpg.de>

Dear all,

My question has probably been answered
already somewhere, but I could not 
find any hint in the mailing-list.

=> Here are my questions:
Is there a tool (in espresso or somewhere else)
that analyzes the symmetry of the
eigenvectors of the dynamical matrix ?
Can ph.x give this information in the output ? 
Does ph.x use symmetry arguments
to simplify the diagonalizing of the dynamical matrix ?

=> Here is the background, in case my question are not precise enough:
When I calculate the phonon dispersion of a solid,
I get the phonon frequencies and eigenvectors at any q-point.
As many have done before me, I want to link the frequencies at different 
qpoints according to their symmetry properties.
For the gamma point, i can relatively easily attribute the symmetry to the 
different modes by looking at the eigenvectors of the dynamical matrix.
But for other q-points, it gets much more 
complicated. I suppose i should find the sub-group of the new enlarged 
unit cell corresponding to the new q-point
and find there which are the new symmetry of the modes in this subgroup.
And then finally see how they correlate to the symmetries found at gamma 
point.  I can do this procedure by hand a few times for high-symmetry 
qpoints, but for any q-point, i would just like to have a nice code 
helping me to avoid  errors and saving time...
Do you know of such a tool ?

Thank you in advance,

Claire


___________________________________________
Dr. Claire LOISON
http://www.cpfs.mpg.de/~loison/
MPI fuer Chemische Physik fester Stoffe
Noethnizerstrasse 40
D- 01187 Dresden
GERMANY

e-mail : loison at cpfs.mpg.de
tel : +49-351-4646-4225
fax : +49-351-4646-10
___________________________________________





From degironc at sissa.it  Thu Nov  3 10:33:11 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu,  3 Nov 2005 10:33:11 +0100
Subject: [Pw_forum] =?iso-8859-1?b?tPC4tDo=?= [Pw_forum] The band gap problem
In-Reply-To: <34C4FA35021357469685D8102806A1C002905B9E@mail01.student.main.ntu.edu.sg>
References: <34C4FA35021357469685D8102806A1C002905B9E@mail01.student.main.ntu.edu.sg>
Message-ID: <1131010391.4369d9578e1d2@webmail.sissa.it>

Forgive my ignorance
is TiO2 known to be a direct gap insulator with valence band top and 
conduction band bottom at Gamma ?
Have you drawn the band structure on the main symmetry lines and compared with
experiment/other calculations ?

stefano

Quoting #TAO JUNGUANG# <TAOJ0003 at ntu.edu.sg>:

> Yes, it is very strange, even it agree very well with the experiment value
> (3.2eV). so I am wonder if there are something wrong. And I have double
> checked my input file, nothing I have got. So I put important part of my
> input/output file in the following, hope there is someone who can help me.
>    
> 
> 
> Input file:
>   &CONTROL
>   calculation='nscf',
>   restart_mode='from_scratch',
>    pseudo_dir='/home/tao/pseudo/',
>   prefix='TiO2',
>    tstress=.true.
>   tprnfor=.true.
> /
> &SYSTEM
>  ibrav=6, a=4.594,c=2.958, nat=6,ntyp=2,
>  ecutwfc=50,ecutrho=300,nbnd=32
> /
> &ELECTRONS
>   conv_thr=1.0d-8,
>   mixing_beta=0.7,
>   mixing_mode='plain',
> /
> 
> ATOMIC_SPECIES
>  Ti  47.867   Ti.vdb.UPF
>  O   15.9994  O.vdb.UPF
> 
> ATOMIC_POSITIONS crystal
> Ti 0.00 0.00 0.00
> Ti 0.5  0.5  0.5
> O  0.3053 0.3053 0.00
> O  0.6947 0.6947 0.00
> O  0.1947 0.8053 0.50
> O  0.8053 0.1947 0.50
> K_POINTS 
> 36
>  .........
> Output file 
> 
>  k = 0.0000 0.0000 0.0000     band energies (ev):
> 
>    -48.0513 -48.0328 -24.6394 -24.6394 -24.5918 -24.5555 -24.4560 -24.4560
>    -10.8949  -9.9359  -9.1136  -9.1136   1.4513   1.7754   2.9432   3.3134
>      3.3134   4.5065   4.5065   4.9294   5.9502   6.2828   6.2828   6.9172
>     10.1728  10.2878  10.7490  10.7491  10.8082  12.5115  12.6253  14.3036
> 
>  10.1728-6.9172=3.2556
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 




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From TAOJ0003 at ntu.edu.sg  Thu Nov  3 10:23:20 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Thu, 3 Nov 2005 17:23:20 +0800
Subject: [Pw_forum] =?utf-8?B?562U5aSNOiBbUHdfZm9ydW1dIMK0w7DCuMK0OiBbUHdfZm9ydW1dIA==?=
 =?utf-8?B?VGhlIGJhbmQgZ2FwIHByb2JsZW0=?=
Message-ID: <34C4FA35021357469685D8102806A1C002905B9F@mail01.student.main.ntu.edu.sg>

Yes, the gap of TiO2 is direct gap with valence band top and conduction band bottom at Gamma. 
And yes I have drawn the band structure and compared with the other guys,  they looks agree quite well. Only different is the gap value. You know, normally the band gap based on calculation is smaller than the experiment value, which is true for other guys' results but only mine not. So I am confused.
I don't know if the attachment can been seen or not. If yes ,I can attach my band structure that I have drawn.
 
Forgive my ignorance
is TiO2 known to be a direct gap insulator with valence band top and 
conduction band bottom at Gamma ?
Have you drawn the band structure on the main symmetry lines and compared with
experiment/other calculations ?

stefano

Quoting #TAO JUNGUANG# <TAOJ0003 at ntu.edu.sg>:

> Yes, it is very strange, even it agree very well with the experiment value
> (3.2eV). so I am wonder if there are something wrong. And I have double
> checked my input file, nothing I have got. So I put important part of my
> input/output file in the following, hope there is someone who can help me.
>    
> 
> 
> Input file:
>   &CONTROL
>   calculation='nscf',
>   restart_mode='from_scratch',
>    pseudo_dir='/home/tao/pseudo/',
>   prefix='TiO2',
>    tstress=.true.
>   tprnfor=.true.
> /
> &SYSTEM
>  ibrav=6, a=4.594,c=2.958, nat=6,ntyp=2,
>  ecutwfc=50,ecutrho=300,nbnd=32
> /
> &ELECTRONS
>   conv_thr=1.0d-8,
>   mixing_beta=0.7,
>   mixing_mode='plain',
> /
> 
> ATOMIC_SPECIES
>  Ti  47.867   Ti.vdb.UPF
>  O   15.9994  O.vdb.UPF
> 
> ATOMIC_POSITIONS crystal
> Ti 0.00 0.00 0.00
> Ti 0.5  0.5  0.5
> O  0.3053 0.3053 0.00
> O  0.6947 0.6947 0.00
> O  0.1947 0.8053 0.50
> O  0.8053 0.1947 0.50
> K_POINTS 
> 36
>  .........
> Output file 
> 
>  k = 0.0000 0.0000 0.0000     band energies (ev):
> 
>    -48.0513 -48.0328 -24.6394 -24.6394 -24.5918 -24.5555 -24.4560 -24.4560
>    -10.8949  -9.9359  -9.1136  -9.1136   1.4513   1.7754   2.9432   3.3134
>      3.3134   4.5065   4.5065   4.9294   5.9502   6.2828   6.2828   6.9172
>     10.1728  10.2878  10.7490  10.7491  10.8082  12.5115  12.6253  14.3036
> 
>  10.1728-6.9172=3.2556
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 




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From TAOJ0003 at ntu.edu.sg  Thu Nov  3 15:12:11 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Thu, 3 Nov 2005 22:12:11 +0800
Subject: [Pw_forum] Different band gap value from the 'relax' and 'nscf'calculation.
Message-ID: <34C4FA35021357469685D8102806A1C002905BA0@mail01.student.main.ntu.edu.sg>

Dear pwscf users,

When I set calculation='nscf'to calculate the band structure and further
the band gap , I got the valve of about 3.25eV, which agree TOO well
with the experiment value (3.2eV),so even myself double the result. In
order to figure out the reason, I run another one setting
calculation='relax' with the other parameters the same, and I got the
value of 1.64eV, which sounds quite reasonable for DFT. So I am wonder
is any chance that the 'nscf' and 'relax' different so much ?  And
should it right or not that when we use 'nscf' the system read some
information left by our former try? Thanks .

 My input file is shown below

 &CONTROL
  calculation='relax',
  restart_mode='from_scratch',
  pseudo_dir='/home/tao/pseudo/',
  prefix='band'
  tstress=.true.
  tprnfor=.true.
/
&SYSTEM
 ibrav=6, a=4.594,c=2.958, nat=6,ntyp=2,
 ecutwfc=128 ,nosym=.true.,nbnd=32



Tao Junguang


From giannozz at nest.sns.it  Thu Nov  3 15:20:06 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 3 Nov 2005 15:20:06 +0100
Subject: [Pw_forum] Restarting calculations
In-Reply-To: <20051028163052.13103.qmail@xuxa.iecc.com>
References: <8d38992a0510250528o29afe214rd83442916c9bd0c1@mail.gmail.com> <200510281812.31091.giannozz@nest.sns.it> <20051028163052.13103.qmail@xuxa.iecc.com>
Message-ID: <200511031520.06038.giannozz@nest.sns.it>

On Friday 28 October 2005 19:45, stewart at cnf.cornell.edu wrote:

> I am currently using espresso version 2.1.5 running on redhat
> linux enterprise with the intel v8 compilers. I downloaded version
> 2.1.5 back in August. Have there been any small changes to the
> distribution since then? 

nothing that affects restart. A few errors that have surfaced are
corrected by the attached patch

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
-------------- next part --------------
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From felipevh at pd.infn.it  Thu Nov  3 15:57:22 2005
From: felipevh at pd.infn.it (Felipe Valencia Hernandez)
Date: Thu, 3 Nov 2005 15:57:22 +0100 (CET)
Subject: [Pw_forum] Different band gap value from the 'relax' and
 'nscf'calculation.
In-Reply-To: <34C4FA35021357469685D8102806A1C002905BA0@mail01.student.main.ntu.edu.sg>
Message-ID: <Pine.LNX.4.44.0511031551180.4566-100000@varenne.pd.infn.it>

Dear Tao Junguang,

> order to figure out the reason, I run another one setting
> calculation='relax' with the other parameters the same, and I got the
> value of 1.64eV, which sounds quite reasonable for DFT. So I am wonder
> is any chance that the 'nscf' and 'relax' different so much ?  

Sure they  differ! calculation='relax' request an structural relaxation 
(i.e. the internal coordinates are optimized). Do your initial and final 
coordinates differ significantly? In that case, the reason for the 
differences in the electronic  gaps is quite evident.

Best regards,
Felipe
-- 
Felipe Valencia Hernandez
Dipartimento di Fisica G. Galilei
Via Marzolo 8
I-35131 Padova, Italy


  *********    *****    **
 *************************.*
****** *********** ** *******o
******* ********* **** ****`-
******* ********* *****
 ****** ********** ****
## *****  ***** ##  ****
### *****      ###   ****
#,,, ***,,,    ##,,,  **,,,



From wmbmacam at lg.ehu.es  Thu Nov  3 15:53:12 2005
From: wmbmacam at lg.ehu.es (Miguel Martinez)
Date: Thu, 03 Nov 2005 15:53:12 +0100
Subject: [Pw_forum] El-ph sum question
Message-ID: <436A2458.4010501@lg.ehu.es>

Fellow scientists,

After doing an electron-phonon calculation on a 8x8x8 grid (for the 
phonons), I am obviously interested in summing them. As far as I know, 
this can be done with lambda.x. However, this is not compiled after 
issuing make all either in 2.1.5 or in CVS espresso. So I compiled 
lambda.f90 using the same compiler and flags than the code:

efc -O2 -tpp2 -nomodule -fpp -o lambda.x lambda.f90 ../atomic/errore.o 
../PW/w0gauss.o

After that, I try to sum all my el-ph files with the following script:

----------------
#!/bin/bash

LAMBDA=$HOME/espresso/pwtools/lambda.x

cd ~/aluminio/elphon

cat > lista << EOF
  10  0.080  1
   29
    0.0000000  0.0000000  0.0000000   1.00
   -0.1250000 -0.1250000  0.1250000   8.00
[...] More q-points and weights
   -0.5000000  0.0000000  1.0000000   6.00
elph.0.000,0.000,0.000.out
elph.-0.125,-0.125,0.125.out
[...] The files where el-ph calculatios lie
elph.-0.500,0.000,1.000.out

EOF
$LAMBDA < lista > lista.out
------------------

Where the calculations have been made using Methfessel-Paxton smearing. 
However, this doesn't work. I get an error message that reads:

--------------------
Input/Output Error 137: Value not recognized

    In Procedure: main program
         At Line: 66

       Statement: List-Directed READ
            Unit: 4
    Connected To: elph.0.000,0.000,0.000.out
            Form: Formatted
          Access: Sequential
Records Read   : 2
Records Written: 0

Current I/O Buffer:

      Program PHONON    v.2.1.5  starts ...
      !
-----------------------

Does anybody know what's wrong with this? Or what could I do to solve 
this little issue? Maybe summing all these factors by hand?

Thank you very much in advance,

Miguel

PS: If it helps, the espresso used in the calculations was also 2.1.5 
compiled with the same version of the Intel FORTRAN compiler, but with MPI.

-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

2005 International Year of Physics


From TAOJ0003 at ntu.edu.sg  Thu Nov  3 16:10:34 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Thu, 3 Nov 2005 23:10:34 +0800
Subject: [Pw_forum] Different band gap value from the 'relax' and 'nscf'calculation.
Message-ID: <34C4FA35021357469685D8102806A1C002905BA1@mail01.student.main.ntu.edu.sg>


Dear Felipe
 Thanks for your help.
Yes, I knew and saw that when using relax, the initial and final
coordinates will differ. But in my case, the difference is not
significant, because the initial coordinates I used are almost
optimized. So, the that big difference (3.25eV and 1.64eV) looks
unreasonable. It confused me, and I am now wondering ,maybe, my former
run LEFT something that effect the following run. If you have time, will
you help me to test? And the input file can been seen in the attachment.
Thanks. 


Best wishes,

Tao Junguang


Dear Tao Junguang,

> order to figure out the reason, I run another one setting
> calculation='relax' with the other parameters the same, and I got the
> value of 1.64eV, which sounds quite reasonable for DFT. So I am wonder
> is any chance that the 'nscf' and 'relax' different so much ?  

Sure they  differ! calculation='relax' request an structural relaxation 
(i.e. the internal coordinates are optimized). Do your initial and final

coordinates differ significantly? In that case, the reason for the 
differences in the electronic  gaps is quite evident.

Best regards,
Felipe
-- 
Felipe Valencia Hernandez
Dipartimento di Fisica G. Galilei
Via Marzolo 8
I-35131 Padova, Italy


  *********    *****    **
 *************************.*
****** *********** ** *******o
******* ********* **** ****`-
******* ********* *****
 ****** ********** ****
## *****  ***** ##  ****
### *****      ###   ****
#,,, ***,,,    ##,,,  **,,,

_______________________________________________
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  Thu Nov  3 16:20:38 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 3 Nov 2005 16:20:38 +0100
Subject: [Pw_forum] inconsistent angular momentum
In-Reply-To: <8d38992a0511012236r1d20691bkd5ca33f875a76cac@mail.gmail.com>
References: <8d38992a0511012236r1d20691bkd5ca33f875a76cac@mail.gmail.com>
Message-ID: <200511031620.38759.giannozz@nest.sns.it>

On Wednesday 02 November 2005 07:36, Jian ZHOU wrote:

>  from read_pseudo_nl : error #         1 
>  inconsistent angular momentum for Q_ij

your PP file for Y is corrupted (truncated). With the complete file
it works. Funny error message, though.

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Thu Nov  3 17:15:29 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 3 Nov 2005 17:15:29 +0100
Subject: [Pw_forum] El-ph sum question
In-Reply-To: <436A2458.4010501@lg.ehu.es>
References: <436A2458.4010501@lg.ehu.es>
Message-ID: <200511031715.29517.giannozz@nest.sns.it>

On Thursday 03 November 2005 15:53, Miguel Martinez wrote:

>        Statement: List-Directed READ
>             Unit: 4
>     Connected To: elph.0.000,0.000,0.000.out
>             Form: Formatted
>           Access: Sequential
> Records Read   : 2
> Records Written: 0
>
> Current I/O Buffer:
>
>       Program PHONON    v.2.1.5  starts ...
>       !

you are reading from the standard output of program ph.x
instead of reading from file 'filelph'

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From Giovanni.Cantele at na.infn.it  Thu Nov  3 17:43:37 2005
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Thu, 03 Nov 2005 17:43:37 +0100
Subject: [Pw_forum] Different band gap value from the 'relax' and 'nscf'calculation.
In-Reply-To: <34C4FA35021357469685D8102806A1C002905BA1@mail01.student.main.ntu.edu.sg>
References: <34C4FA35021357469685D8102806A1C002905BA1@mail01.student.main.ntu.edu.sg>
Message-ID: <436A3E39.2030003@na.infn.it>

Dear TAO JUNGUANG,
try to run one scf run at the optimized positions and immediatly after
the nscf.
I tried to do that with espresso-2.1.4 and got


  -47.5120 -47.4940 -24.1405 -24.1405 -23.9669 -23.9669 -23.9396 -23.9015
    -9.1803  -7.9537  -7.1715  -7.1715   2.9016   3.3425   3.7211   4.8903
     4.8903   6.1633   6.1633   6.7573   8.0547   8.3102   8.3102   8.7543
    10.5831  10.8792  11.1367  11.2196  11.2196  13.2185  13.3614  15.4703


So, 10.5831-8.7543=1.83 eV

Perhaps the pot and/or tho files were for some reason the wrong ones.

With previous releases I found some problem, due to the fact that
the potential after the nscf calculation seemed to change because 
overwritten.
This should have been corrected  in 2.1.4 or 2.1.5. In the Changelog of 
the cvs
version I find:

2005-05-27 14:52  giannozz

        * PW/: atomic_rho.f90, electrons.f90, potinit.f90, punch.f90:

        - do not set to zero the negative part of the charge density
          when starting from superpositions of atomic charges: it is useless
        - print HOMO/top of the VB and LUMO/bottom of the CB when available
        - always start from charge density and recalculate the potential,
          also in a non-scf calculation
        - do not overwrite the charge density after a non-scf calculation

So your problem could be due to overwritten charge density after
the nscf calculation.

Giovanni

-- 




Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele

****************
RICERCA E FUTURO CAMMINANO INSIEME:
  DA 41 MESI I LAVORATORI DELLA
  RICERCA HANNO IL CONTRATTO SCADUTO,
  IL FUTURO NON DEVE SCADERE!
  per maggiori info: http://www.ge.cnr.it/rsu/rsu.htm
****************



From alcantar at phys.ksu.edu  Thu Nov  3 22:51:07 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Thu, 3 Nov 2005 15:51:07 -0600
Subject: [Pw_forum] non-analytic term for q=0 missing
Message-ID: <F0712C28C5E30740A5F81252A97E6F327DA534@isis.phys.ksu.edu>

Dear all,

I'm trying to run matdyn.x for a certain q-grid and, although I get the
vectors and frequencies files (which look correctly) I get an error from
matdyn.f90 (version 2.1.5) : 'non-analytic term for q=0 missing!". I
found that it is related with a logical variable "has_zstar" but I
cannot even find its meaning so I don't understand why I'm getting this
error. I'll appreciate your comments or help.

Thank you.


From TAOJ0003 at ntu.edu.sg  Fri Nov  4 04:19:44 2005
From: TAOJ0003 at ntu.edu.sg (#TAO JUNGUANG#)
Date: Fri, 4 Nov 2005 11:19:44 +0800
Subject: [Pw_forum] Different band gap value from the 'relax' and 'nscf'calculation.
Message-ID: <34C4FA35021357469685D8102806A1C002905BA2@mail01.student.main.ntu.edu.sg>

Dear Giovanni;

Thanks a lot, you are very helpful and I think my problem should be due
to the reason as you explained. 
But one little thing should be mentioned is that I am using espresso-
2.1.5, so maybe something in this version should to be improved or I
have wrongly used it.

Regards.


Tao Junguang
 
Dear TAO JUNGUANG,
try to run one scf run at the optimized positions and immediatly after
the nscf.
I tried to do that with espresso-2.1.4 and got


  -47.5120 -47.4940 -24.1405 -24.1405 -23.9669 -23.9669 -23.9396
-23.9015
    -9.1803  -7.9537  -7.1715  -7.1715   2.9016   3.3425   3.7211
4.8903
     4.8903   6.1633   6.1633   6.7573   8.0547   8.3102   8.3102
8.7543
    10.5831  10.8792  11.1367  11.2196  11.2196  13.2185  13.3614
15.4703


So, 10.5831-8.7543=1.83 eV

Perhaps the pot and/or tho files were for some reason the wrong ones.

With previous releases I found some problem, due to the fact that
the potential after the nscf calculation seemed to change because 
overwritten.
This should have been corrected  in 2.1.4 or 2.1.5. In the Changelog of 
the cvs
version I find:

2005-05-27 14:52  giannozz

        * PW/: atomic_rho.f90, electrons.f90, potinit.f90, punch.f90:

        - do not set to zero the negative part of the charge density
          when starting from superpositions of atomic charges: it is
useless
        - print HOMO/top of the VB and LUMO/bottom of the CB when
available
        - always start from charge density and recalculate the
potential,
          also in a non-scf calculation
        - do not overwrite the charge density after a non-scf
calculation

So your problem could be due to overwritten charge density after
the nscf calculation.

Giovanni

-- 




Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele

****************
RICERCA E FUTURO CAMMINANO INSIEME:
  DA 41 MESI I LAVORATORI DELLA
  RICERCA HANNO IL CONTRATTO SCADUTO,
  IL FUTURO NON DEVE SCADERE!
  per maggiori info: http://www.ge.cnr.it/rsu/rsu.htm
****************

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


From giannozz at nest.sns.it  Fri Nov  4 17:39:11 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 4 Nov 2005 17:39:11 +0100
Subject: [Pw_forum] non-analytic term for q=0 missing
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F327DA534@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F327DA534@isis.phys.ksu.edu>
Message-ID: <200511041739.11796.giannozz@nest.sns.it>

On Thursday 03 November 2005 22:51, Alcantara Ortigoza, Marisol wrote:

> I'm trying to run matdyn.x for a certain q-grid and, although I get
> the vectors and frequencies files (which look correctly) I get an 
> error from matdyn.f90 (version 2.1.5) : 'non-analytic term for q=0
> missing!". 

you get a message, not an error. Somebody complained that he
didn't get the LO-TO splitting in phonon dispersions, so I added 
this message to warn that effective charges and dielectric tensor 
were not found in the dynamical matrix file at q=0 and thus the
LO-TO splitting will be absent. Since nobody seems to read even 
vaguely the users' guide, I'll write a more explicit message

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Fri Nov  4 19:30:54 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 4 Nov 2005 19:30:54 +0100
Subject: [Pw_forum] phonon symmetry  at any point
In-Reply-To: <Pine.OSF.4.64.0511030934480.17566@holmes.cpfs.mpg.de>
References: <Pine.OSF.4.64.0511030934480.17566@holmes.cpfs.mpg.de>
Message-ID: <200511041930.54475.giannozz@nest.sns.it>

Salut Claire

> Is there a tool (in espresso or somewhere else) that analyzes 
> the symmetry of the eigenvectors of the dynamical matrix ?

in espresso, no; somewhere else, I don't know. Once upon a time
I wrote a small piece of code that managed to recognize the 
irreps of normal modes of C60, but it was a specialized code
for a rather special case

> Can ph.x give this information in the output ?

all you get is the normal modes eigenvectors and frequencies

> Does ph.x use symmetry arguments to simplify the diagonalizing
> of the dynamical matrix ? 

that is, to reduce the matrix to block diagonal form? no, it is 
simply not worth the effort: the matrix is filled and diagonalized 
using standard algorithms that do not take into account any
matrix symmetry (apart from the hermitian character).
Symmetry is used to speed up the calculation of the dynamical
matrix, though, via a rather complex approach that nobody 
understand any longer :-)

> I suppose i should find the sub-group of the new enlarged unit cell
> corresponding to the new q-point and find there which are the new
> symmetry of the modes in this subgroup.  And then finally see how
> they correlate to the symmetries found at gamma point.

it is a typical problem of group theory: you need the irreps of 
the small group of q (i.e. the group of operations tat leave q
unchanged) and their character tables.

> I can do this procedure by hand a few times for high-symmetry 
> qpoints, but for any q-point, i would just like to have a nice code
> helping me to avoid  errors and saving time...
> Do you know of such a tool ?

unfortunately not

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From L.Boeri at fkf.mpg.de  Sun Nov  6 16:23:22 2005
From: L.Boeri at fkf.mpg.de (Lilia Boeri)
Date: Sun, 6 Nov 2005 16:23:22 +0100 (CET)
Subject: [Pw_forum] phonon symmetry  at any point
In-Reply-To: <200511041930.54475.giannozz@nest.sns.it>
References: <Pine.OSF.4.64.0511030934480.17566@holmes.cpfs.mpg.de>
 <200511041930.54475.giannozz@nest.sns.it>
Message-ID: <Pine.LNX.4.61.0511061620070.4724@pcand23.mpi-stuttgart.mpg.de>

dear Claire, 

there is a nice code which can be used to find the eigenvectors of 
any crystal structure at  a general q point.
It is called isotropy, and can be downloaded from:

http://stokes.byu.edu/isotropy.html

I  hope this is what you were looking for!
best,
Lilia

On Fri, 4 Nov 2005, Paolo Giannozzi wrote:

> Salut Claire
> 
> > Is there a tool (in espresso or somewhere else) that analyzes 
> > the symmetry of the eigenvectors of the dynamical matrix ?


From lijun_physics at yahoo.com.cn  Mon Nov  7 08:39:52 2005
From: lijun_physics at yahoo.com.cn (Lijun Zhang)
Date: Mon, 7 Nov 2005 15:39:52 +0800 (CST)
Subject: [Pw_forum] A simple question about convergence testing
Message-ID: <20051107073952.34236.qmail@web15604.mail.cnb.yahoo.com>

Dear all,
  As far as known, it is very important to determine a good basis set size and k-mesh before doing lengthy calculations.
  Then,how to do these convergence testing? The total energy of the system is the only parameter to be evaluated? If it is, what is the criterion of the convergency?
  Any help will be appreciated.
  Best regards


-------------------------------------------------
Lijun Zhang 
National Lab of Superhard Materials, Jilin University, Changchun 130012, China
		
---------------------------------
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 ?????D?????????  
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From wmbmacam at lg.ehu.es  Mon Nov  7 11:00:32 2005
From: wmbmacam at lg.ehu.es (Miguel Martinez)
Date: Mon, 07 Nov 2005 11:00:32 +0100
Subject: [Pw_forum] filelph question
In-Reply-To: <200511031715.29517.giannozz@nest.sns.it>
References: <436A2458.4010501@lg.ehu.es> <200511031715.29517.giannozz@nest.sns.it>
Message-ID: <436F25C0.7090504@lg.ehu.es>

Dear people,

It seems that my e-mail thanking Paolo Gianozzi for his answer was lost. 
Anyway, after reading this:

> you are reading from the standard output of program ph.x
> instead of reading from file 'filelph'

I wondered if I had to redo all my calculations. Due to the large queues 
in my cluster, I submitted a corrected script "just in case". However, I 
suspect I can manually write all the filelph I need.

It seems that filelph has the following format:

qx qy qz  10???  3???
  omega1^2   omega2^2	omega3^2
[  Gaussian Broadening:   0.010 Ry, ngauss=   1
[  DOS =  1.571120 states/spin/Ry/Unit Cell at Ef=  8.320255 eV
[  and all those values I can find at the phonon output.

So I wonder:
a) What do the last two numbers of the first line mean?
b) What are the omega^2 units?
c) Is there any line I could omit?

Thank you very much in advance,

Miguel



-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

2005 International Year of Physics



From giannozz at nest.sns.it  Mon Nov  7 11:43:04 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 7 Nov 2005 11:43:04 +0100
Subject: [Pw_forum] filelph question
In-Reply-To: <436F25C0.7090504@lg.ehu.es>
References: <436A2458.4010501@lg.ehu.es> <200511031715.29517.giannozz@nest.sns.it> <436F25C0.7090504@lg.ehu.es>
Message-ID: <200511071143.04514.giannozz@nest.sns.it>

On Monday 07 November 2005 11:00, Miguel Martinez wrote:

> a) What do the last two numbers of the first line mean?

 10 = number of different gaussian broadenings used  
 3 = 3 * number of atoms

> b) What are the omega^2 units?

a.u. (Ry) if not otherwise stated

> c) Is there any line I could omit?

the line 'phase space' in the output must be omitted, the rest
of the output should be included.

If you want to be sure, look into PH/elphon.f90 and compare what 
is written to unit 6 and what is written to unit iuelph

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From wmbmacam at lg.ehu.es  Mon Nov  7 11:47:26 2005
From: wmbmacam at lg.ehu.es (Miguel Martinez)
Date: Mon, 07 Nov 2005 11:47:26 +0100
Subject: [Pw_forum] filelph question
In-Reply-To: <200511071143.04514.giannozz@nest.sns.it>
References: <436A2458.4010501@lg.ehu.es> 	<200511031715.29517.giannozz@nest.sns.it> <436F25C0.7090504@lg.ehu.es> <200511071143.04514.giannozz@nest.sns.it>
Message-ID: <436F30BE.6070609@lg.ehu.es>

Thank you very much, Paolo!!!

-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

2005 International Year of Physics


From liyanpcl at yahoo.com.cn  Mon Nov  7 13:31:07 2005
From: liyanpcl at yahoo.com.cn (li yan)
Date: Mon, 7 Nov 2005 20:31:07 +0800 (CST)
Subject: [Pw_forum] about raman tensor
Message-ID: <20051107123108.35598.qmail@web15606.mail.cnb.yahoo.com>

dear all,
    i followed the example15 of pwscf whose version is 2.1.3 to calcutlate the raman tensor. does anyone know how to get the units of the ramman tensor given by the example15. would you please tell me the where i can find the definition of the raman tensor  in the source codes of pwscf. so maybe i can understand the output file alas.ram. 
regards! 

		
---------------------------------
 ????G???????????????????
 ?????D?????????  
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From giannozz at nest.sns.it  Mon Nov  7 14:24:20 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 7 Nov 2005 14:24:20 +0100
Subject: [Pw_forum] about raman tensor
In-Reply-To: <20051107123108.35598.qmail@web15606.mail.cnb.yahoo.com>
References: <20051107123108.35598.qmail@web15606.mail.cnb.yahoo.com>
Message-ID: <200511071424.20141.giannozz@nest.sns.it>

On Monday 07 November 2005 13:31, li yan wrote:

> i followed the example15 of pwscf whose version is 2.1.3 to
> calculate the raman tensor. does anyone know how to get 
> the units of the raman tensor given by the example15. 
> would you please tell me the where i can find the definition 
> of the raman tensor  in the source codes of pwscf. so maybe 
> i can understand the output file alas.ram. regards! 

as already mentioned on this mailing list (se for instance
http://www.democritos.it/pipermail/pw_forum/2005-April/002380.html )
the Raman code for version 2.1.X is unmaintained. Use at your own 
risk. A new Raman code is available in the CVS version

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Mon Nov  7 15:01:56 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 7 Nov 2005 15:01:56 +0100
Subject: [Pw_forum] Restarting cp from pwscf output
In-Reply-To: <Pine.LNX.4.58.0511010747490.18145@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0511010747490.18145@macul.ciencias.uchile.cl>
Message-ID: <200511071501.56761.giannozz@nest.sns.it>

On Tuesday 01 November 2005 11:59, Eduardo Ariel Menendez P wrote:

> I was told that now it is possible to do a CP simulation (with cp.x or
> fpmd.x) using the wavefunction file system.wfc produced by pw.x .
> I just did "mv system.wfc fort.91" and launch cp.x, but it did not work.

it is not that simple. It works only with the CVS version, if you
use -D__NEWPUNCH to compile pw.x, if you know what the naming
convention of the directories, ... We are working on it right now

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From jzwanzig at dal.ca  Mon Nov  7 15:37:47 2005
From: jzwanzig at dal.ca (Josef W. Zwanziger)
Date: Mon, 7 Nov 2005 10:37:47 -0400
Subject: [Pw_forum] EFG and NMR
Message-ID: <000601c5e3a8$d6275540$8311ad81@jwzpc5>

Dear Colleagues,

I am very excited about the current version of PWSCF/Espresso as it
explicitly includes EFG calculations for NMR. I am currently using this code
for a variety of things and it is performing great. I notice in a
"change-log" file from 2004 there is mention of an experimental version of
chemical shift calculations using the GIPAW formalism. Can one of the
developers update me (and the group) on the status of this project?

Thanks much,

Joe Zwanziger

Josef W. Zwanziger                                 
Prof. of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 
Canada

tel: 902.494.1960     net: jzwanzig at dal.ca
fax: 902.494.1867     web: http://jwz.chem.dal.ca



From giannozz at nest.sns.it  Mon Nov  7 17:34:09 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 7 Nov 2005 17:34:09 +0100
Subject: [Pw_forum] SCF convergency
In-Reply-To: <BAY23-F819EB059B886AE6A545DDAC6D0@phx.gbl>
References: <BAY23-F819EB059B886AE6A545DDAC6D0@phx.gbl>
Message-ID: <200511071734.09763.giannozz@nest.sns.it>

On Sunday 30 October 2005 14:55, Jun-jun Yang wrote:

> I have tried other two minimization algorithms (david and diis)
>  and it seems that the result with cg is the best. 

in PWscf these are "diagonalization" algorithms. The "minimization"
algorithm uses charge densiity mixing to achieve self-consistency 
(i.e. the minimum).

If you perform the diagonalization with sufficient accuracy, the
convergence rate to self-consistency will depend only on the
mixing algorithm, not on the type of diagonalization. In practise
the various diagonalization algorithms will give small differences
in convergence. The difference in execution time is another story:
Davidson is usually faster, CG slower but requires less memory,
DIIS is fast when it works, i.e. seldom.

Your system is a nasty one: it contains transition metals, it is 
magnetic, it has a rather large unit cell, it may not behave in 
DFT as you expect ...I haven't noticed anything obviously wrong 
in the data you sent (those complete with atomic positions). I did 
notice, though, that it doesn't converge easily. Before starting 
large calculations, you should experiment a little bit with more 
manageable systems. Gaining some expertise with simpler 
systems (maybe metallic Fe and Cr, or simpler oxides of Fe and 
of Cr, if  any) should help in determining optimal parameters 
for heavier calculations. 

> I have sent this mail three times with a graph attached [...] 
> The third one should be below 40KB, but I haven't seen its 
> appearing on the list yet. 

posts that are "held for moderator's approval", for whatever 
reason (size, e-mail not registered, wrong phase of the moon)
are automatically deleted after a while. Unfortunately it is not 
possible to replace the default automatic message with a more 
realistic one.

Once again: if a message doesn't show up on the list, it has 
to be resent (once the reason for rejection is corrected)

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From wmbmacam at lg.ehu.es  Mon Nov  7 17:55:38 2005
From: wmbmacam at lg.ehu.es (Miguel Martinez)
Date: Mon, 07 Nov 2005 17:55:38 +0100
Subject: [Pw_forum] filelph question
In-Reply-To: <200511071143.04514.giannozz@nest.sns.it>
References: <436A2458.4010501@lg.ehu.es> 	<200511031715.29517.giannozz@nest.sns.it> <436F25C0.7090504@lg.ehu.es> <200511071143.04514.giannozz@nest.sns.it>
Message-ID: <436F870A.1050403@lg.ehu.es>

Dear collegues,

I have (finally) writen my script to read phonon frequencies and el-ph 
coefficients and put them in a lambda.x readable form. Apart from 
deleting the double delta lines it seemed to be fine until...

$ ~/espresso/pwtools/lambda.x < lista
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from lambda : error #         2
      inconsistent DOS(Ef) read
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      stopping ...

Well, pwtools/lambda.f90 checks many things, and this yells because the 
DOS of the first file was different to the DOS in the second file. As 
the differences were really small (on the very last number, could be due 
to numerical accuracy) on only a line, I changed the values on the 2nd 
and the 3rd filelph. No big deal.

However, the 4th file (q=0.5 0.5 0.5) still fails. This time, the 
differences are larger (4th decimal digit in DOS, a few tenths of a meV 
in the fermy energy). I certainly don't want to touch this.

Is this caused by numerical accuracy? Or is this, as I fear, a lack of 
convergence of my calculations? The thing is, runs were performed with 
the following cutoffs:

   ecutwfc =40.0, ecutrho=250,

I would gladly hear any comments. If you ask about the k-point grid, it 
is a 20 20 20 M-P grid (fcc cell), which is not as large as I would 
like, but the compiler bug I suffered kept me from using a larger one 
(24 24 24 or beyond).

Thank you very much in advance,

Miguel

-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

2005 International Year of Physics


From giannozz at nest.sns.it  Tue Nov  8 10:01:09 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 8 Nov 2005 10:01:09 +0100
Subject: [Pw_forum] EFG and NMR
In-Reply-To: <000601c5e3a8$d6275540$8311ad81@jwzpc5>
References: <000601c5e3a8$d6275540$8311ad81@jwzpc5>
Message-ID: <200511081001.09072.giannozz@nest.sns.it>

On Monday 07 November 2005 15:37, Josef W. Zwanziger wrote:

> I notice in a "change-log" file from 2004 there is mention of an
> experimental version of chemical shift calculations using the 
> GIPAW formalism. Can one of the developers update me (and 
> the group) on the status of this project? 

the person who has been working on this project left and the 
job is unfinished. The incomplete code is in subdirectory Nmr/, 
available via anoymous CVS. This project should restart soon:
there is another person who is going to work on this

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From wierzbom at ts.infn.it  Tue Nov  8 15:00:54 2005
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska (Peressi Maria))
Date: Tue, 8 Nov 2005 15:00:54 +0100 (CET)
Subject: [Pw_forum] nscf & LDA+U & poormanwannier
Message-ID: <Pine.LNX.4.61.0511081454070.17306@dawn.ts.infn.it>


How to perform nscf calculation for LDA+U
with poormanwannier projectors?

Anybody has already written a routine for the
generation of the projectors for each k-point
on the desired line with a proper whole-BZ sampling
for the wannier transformation?

  Gosia





From ceresoli at sissa.it  Tue Nov  8 17:54:44 2005
From: ceresoli at sissa.it (Davide Ceresoli)
Date: Tue, 08 Nov 2005 17:54:44 +0100
Subject: [Pw_forum] magic cell size in FPMD
Message-ID: <4370D854.3050804@sissa.it>

I'm running a simple calculation (1 atom in a cubic cell),
in serial, on a PC, and vary the cell size (celldm(1)).

celldm(1) = 18.897261     (10 angstrom) everything is fine!
celldm(1) = 18.0          crashes when writing restart to disk
celldm(1) = 18.8          crashes when writing restart to disk
celldm(1) = 19.0          crashes when writing restart to disk
celldm(1) = 22.676714     (20 angstrom) crashes when writing restart to disk

It's FPMD from CVS (end of september 2005), compiled with intel 8.1.
Debugger tells me it stops in Modules/mp_wave.f90:116
114      DO I = 1, ngwl
115        ! WRITE( stdout,*) 'MW ', ig_l2g(i), i
116        PWT( ig_l2g(i) ) = pw(i)
117      END DO


Luckily, up to now, I've always been using 10 angstroms!

Here is a sample input file:
  &control
     	title = 'hydrogen atom'
	prefix = 'h_sic'
     	calculation = 'cp'
     	restart_mode = 'from_scratch'
     	ndr = 50
     	ndw = 50
     	nstep = 100
     	iprint = 10
     	isave = 2
     	tstress = .true.
     	tprnfor = .true.
     	dt = 2.0
     	etot_conv_thr = 1.d-9
	outdir = './output/'
	pseudo_dir = './'
  /
  &system
         ibrav = 1
         celldm(1) = 18.897261
         nat = 1
         ntyp = 1
         ecutwfc = 40.0
         nbnd = 1
         nspin = 2
	nelup = 1
         neldw = 0
	nelec = 1
	ecutwfc = 80.0
	xc_type = 'PW'
         sic = 'sic_mac'
         force_pairing = .true.
  /
  &electrons
    	emass = 400
     	emass_cutoff = 2.5
     	orthogonalization = 'ortho'
     	ortho_eps = 5.d-8
     	ortho_max = 15
     	electron_dynamics = 'sd'
     	!electron_dynamics = 'damp'
	!electron_damping = 0.2
     	electron_velocities = 'zero'
     	electron_temperature = 'not_controlled'
	startingwfc = 'atomic'
  /
  &ions
     	ion_dynamics = 'none'
     	ion_radius(1) = 0.8d0
	ion_velocities = 'zero'
     	ion_temperature = 'not_controlled'
	sic_rloc = 1.0
  /
  &cell
     	cell_dynamics = 'none'
     	cell_velocities = 'zero'
     	press = 0.0
     	wmass = 70000.0
  /
ATOMIC_SPECIES
H    1.0    H.blyp-vbc.UPF

K_POINTS gamma

ATOMIC_POSITIONS angstrom
H     0.0000    0.0000    0.0000  0 0 0 1

EOF



From degironc at sissa.it  Wed Nov  9 10:21:02 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 09 Nov 2005 10:21:02 +0100
Subject: [Pw_forum] nscf & LDA+U & poormanwannier
References: <Pine.LNX.4.61.0511081454070.17306@dawn.ts.infn.it>
Message-ID: <4371BF7E.8020505@sissa.it>

to set up the scf calculation do the following:

run the scf calculation w/o LDA+U, save the potential
run poormanwanier, this will build the WF
run again scf calculation, with projections from file this build the scf 
potential with LDA+U and pmwf, save it

now
run non-selfconsistent calculculation with the desired k-points from the 
scf potential w/o LDA+U, this generate wavefunctions needed to build the WF
run poormanwannier to get the corresponding WF
run  non-selfconsistent calculculation  reading projectors from file and 
scf potential from the calculation WITH LDA+U and pmwf....

not very straighforward but it should work.

stefano


Malgorzata Wierzbowska (Peressi Maria) wrote:

>
>
> How to perform nscf calculation for LDA+U
> with poormanwannier projectors?
>
> Anybody has already written a routine for the
> generation of the projectors for each k-point
> on the desired line with a proper whole-BZ sampling
> for the wannier transformation?
>
>  Gosia
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum







From giannozz at nest.sns.it  Wed Nov  9 14:02:54 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 9 Nov 2005 14:02:54 +0100
Subject: [Pw_forum] magic cell size in FPMD
In-Reply-To: <4370D854.3050804@sissa.it>
References: <4370D854.3050804@sissa.it>
Message-ID: <200511091402.54166.giannozz@nest.sns.it>

On Tuesday 08 November 2005 17:54, Davide Ceresoli wrote:

> I'm running a simple calculation (1 atom in a cubic cell),
> in serial, on a PC, and vary the cell size (celldm(1)).
>
> celldm(1) = 18.897261     (10 angstrom) everything is fine!
> celldm(1) = 18.0          crashes when writing restart to disk
> celldm(1) = 18.8          crashes when writing restart to disk
> celldm(1) = 19.0          crashes when writing restart to disk
> celldm(1) = 22.676714     (20 angstrom) crashes when writing restart to
> disk
>
> It's FPMD from CVS (end of september 2005)

you are using SIC (self-interacting correction), a rather new 
and experimental feature that might have some problems. 
It is likely that you hit a bug that shows up only in some
cases.

Note that SIC works only with fpmd. In the newest CVS versions,
you have to specify calculations='fpmd' to run the fpmd features
that are not yet ported to cp

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From wierzbom at ts.infn.it  Wed Nov  9 16:44:29 2005
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska (Peressi Maria))
Date: Wed, 9 Nov 2005 16:44:29 +0100 (CET)
Subject: [Pw_forum] nscf & LDA+U & poormanwannier
In-Reply-To: <4371BF7E.8020505@sissa.it>
References: <Pine.LNX.4.61.0511081454070.17306@dawn.ts.infn.it>
 <4371BF7E.8020505@sissa.it>
Message-ID: <Pine.LNX.4.61.0511091642570.1968@dawn.ts.infn.it>

On Wed, 9 Nov 2005, Stefano de Gironcoli wrote:


I followed the 6-step procedure which Stefano suggested.
I attached run_ex25_nscf file
-- maybe usefull for those who like to do such nscf.

I have some questions, which are general for LDA+U with nscf
(not only LDA+U with wannier projectors):

1) which potential is exactly in *.pot file and whether it
   contains "Hubbard-U" contribution

2) shouldn't we run nscf without "+U" to avoid double counting?
   or maybe no matter whether it is there, because the program
   does not call "+U" subroutines

3) If *.pot does not contain "+U" contribution,
    we need maybe the occupation numbers also,
    not only the projectors,
    maybe the potential is calculated from
    the scf-density and scf-Bloch-functions and not from *.pot

4) If *.pot does contain "+U", we should run nscf like it was
    LDA only, but with "+U".pot from scf and we do not need
    to worry about the projectors and the occupation numbers

5) for those who like to put their hands in codes:
    which subroutine is the most essential for nscf?
    I grep on "switch=-1" and do not see much from this.

Gosia



> to set up the scf calculation do the following:
>
> run the scf calculation w/o LDA+U, save the potential
> run poormanwanier, this will build the WF
> run again scf calculation, with projections from file this build the scf 
> potential with LDA+U and pmwf, save it
>
> now
> run non-selfconsistent calculculation with the desired k-points from the scf 
> potential w/o LDA+U, this generate wavefunctions needed to build the WF
> run poormanwannier to get the corresponding WF
> run  non-selfconsistent calculculation  reading projectors from file and scf 
> potential from the calculation WITH LDA+U and pmwf....
>
> not very straighforward but it should work.
>
> stefano
>
>
> Malgorzata Wierzbowska (Peressi Maria) wrote:
>
>> 
>> 
>> How to perform nscf calculation for LDA+U
>> with poormanwannier projectors?
>> 
>> Anybody has already written a routine for the
>> generation of the projectors for each k-point
>> on the desired line with a proper whole-BZ sampling
>> for the wannier transformation?
>> 
>>  Gosia
>> 
>> 
>> 
>> _______________________________________________
>> 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
>
-------------- next part --------------
#!/bin/sh

. ../env
#
# clean TMP_DIR
#
# output in results/
#
if [ ! -d nscf ]; then
   mkdir  nscf
fi
cd nscf


# LDA calculations

cat > feo_lda.in << EOF
FeO 
FeO Wustite whithin LDA+U using standard initial ns matrices
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='feo_lda',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  0, celldm(1)=8.19, nat=  4, ntyp= 3,
    ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
    starting_magnetization(1)= 0.0,
    starting_magnetization(2)= 0.5, 
    starting_magnetization(3)=-0.5,
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=2,
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.3 
    conv_thr =  1.0d-6
 /
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
 O1   1.  O.LDA.US.RRKJ3.UPF
 Fe1  1.  Fe.pz-nd-rrkjus.UPF
 Fe2  1.  Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 O1  0.25 0.25 0.25
 O1  0.75 0.75 0.75
 Fe1 0.0  0.0  0.0 
 Fe2 0.5  0.5  0.5
K_POINTS {automatic}
 2 2 2 0 0 0
EOF
$ECHO "  running scf for FeO in LDA+U using standard ns initial matrices...\c"
$PARA_PREFIX $PW_ROOT/bin/pw.x < feo_lda.in > feo_lda.out
$ECHO " done"


cat > feo_nscf.in << EOF
FeO
FeO Wustite whithin LDA+U with user defined ns + Wannier
 &control
    calculation = 'nscf'
    restart_mode='from_scratch',
    prefix='feo_lda',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  0, celldm(1)=8.19, nat=  4, ntyp= 3,
    ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
    starting_magnetization(1)= 0.0,
    starting_magnetization(2)= 0.5, 
    starting_magnetization(3)=-0.5,
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=2,
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.3 
    conv_thr =  1.0d-6
 /
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
 O1   1.  O.LDA.US.RRKJ3.UPF
 Fe1  1.  Fe.pz-nd-rrkjus.UPF
 Fe2  1.  Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 O1  0.25 0.25 0.25
 O1  0.75 0.75 0.75
 Fe1 0.0  0.0  0.0 
 Fe2 0.5  0.5  0.5
K_POINTS 
         35
        0.0000000000        0.0000000000        0.5000000000        1.0000000000
        0.0000000000        0.1000000000        0.5000000000        1.0000000000
        0.0000000000        0.2000000000        0.5000000000        1.0000000000
        0.0000000000        0.3000000000        0.5000000000        1.0000000000
        0.0000000000        0.4000000000        0.5000000000        1.0000000000
        0.0000000000        0.5000000000        0.5000000000        1.0000000000
        0.0000000000        0.5000000000        0.4000000000        1.0000000000
        0.0000000000        0.5000000000        0.3000000000        1.0000000000
        0.0000000000        0.5000000000        0.2000000000        1.0000000000
        0.0000000000        0.5000000000        0.1000000000        1.0000000000
        0.0000000000        0.5000000000        0.0000000000        1.0000000000
        0.0000000000        0.4000000000        0.0000000000        1.0000000000
        0.0000000000        0.3000000000        0.0000000000        1.0000000000
        0.0000000000        0.2000000000        0.0000000000        1.0000000000
        0.0000000000        0.1000000000        0.0000000000        1.0000000000
        0.0000000000        0.0000000000        0.0000000000        1.0000000000
        0.0000000000        0.0000000000        0.1000000000        1.0000000000
        0.0000000000        0.0000000000        0.2000000000        1.0000000000
        0.0000000000        0.0000000000        0.3000000000        1.0000000000
        0.0000000000        0.0000000000        0.4000000000        1.0000000000
        0.0000000000        0.0000000000        0.5000000000        1.0000000000
       -0.0666000000        0.1334000000        0.5000000000        1.0000000000
       -0.1332000000        0.2668000000        0.5000000000        1.0000000000
       -0.1998000000        0.4002000000        0.5000000000        1.0000000000
       -0.2664000000        0.5336000000        0.5000000000        1.0000000000
       -0.3330000000        0.6670000000        0.5000000000        1.0000000000
       -0.3330000000        0.6670000000        0.4000000000        1.0000000000
       -0.3330000000        0.6670000000        0.3000000000        1.0000000000
       -0.3330000000        0.6670000000        0.2000000000        1.0000000000
       -0.3330000000        0.6670000000        0.1000000000        1.0000000000
       -0.3330000000        0.6670000000        0.0000000000        1.0000000000
       -0.2664000000        0.5336000000        0.0000000000        1.0000000000
       -0.1998000000        0.4002000000        0.0000000000        1.0000000000
       -0.1332000000        0.2668000000        0.0000000000        1.0000000000
       -0.0666000000        0.1334000000        0.0000000000        1.0000000000
EOF
$ECHO "  3) running scf for FeO in LDA+U using Wannier projectors...\c"
$PARA_PREFIX $PW_ROOT/bin/pw.x < feo_nscf.in > feo_nscf.out
$ECHO " done"



#   LDA+U  scf  (atomic and wannier projectors)

cat > feo_standard.in << EOF
FeO 
FeO Wustite whithin LDA+U using standard initial ns matrices
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='feo_af',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  0, celldm(1)=8.19, nat=  4, ntyp= 3,
    ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
    starting_magnetization(1)= 0.0,
    starting_magnetization(2)= 0.5, 
    starting_magnetization(3)=-0.5,
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=2,
    lda_plus_u=.true.  Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.3 
    conv_thr =  1.0d-6
    mixing_fixed_ns = 0
 /
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
 O1   1.  O.LDA.US.RRKJ3.UPF
 Fe1  1.  Fe.pz-nd-rrkjus.UPF
 Fe2  1.  Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 O1  0.25 0.25 0.25
 O1  0.75 0.75 0.75
 Fe1 0.0  0.0  0.0 
 Fe2 0.5  0.5  0.5
K_POINTS {automatic}
 2 2 2 0 0 0
EOF
$ECHO "  running scf for FeO in LDA+U using standard ns initial matrices...\c"
$PARA_PREFIX $PW_ROOT/bin/pw.x < feo_standard.in > feo_standard.out
$ECHO " done"



cp ~/PWtemp/feo_af.wfc             ~/PWtemp/feo_scf.wfc
cp ~/PWtemp/feo_af.pot             ~/PWtemp/feo_scf.pot
cp ~/PWtemp/feo_af.save            ~/PWtemp/feo_scf.save
cp ~/PWtemp/feo_af.rho             ~/PWtemp/feo_scf.rho
cp ~/PWtemp/feo_af.occup           ~/PWtemp/feo_scf.occup





$ECHO "  2) running poormanwannier post-processing to build Wannier projectors ...\c"
cat > pmw.in << EOF
 &inputpp
    outdir='$TMP_DIR/', 
    prefix='feo_af',
    first_band=9, last_band=20, 
 /
EOF
$PARA_PREFIX $PW_ROOT/bin/pmw.x < pmw.in > pmw.out
$ECHO " done"


cat > feo_wannier.in << EOF
FeO
FeO Wustite whithin LDA+U with user defined ns + Wannier
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='feo_af',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  0, celldm(1)=8.19, nat=  4, ntyp= 3,
    ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
    starting_magnetization(1)= 0.0,
    starting_magnetization(2)= 0.5, 
    starting_magnetization(3)=-0.5,
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=2,
    lda_plus_u=.true., Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
    U_projection_type='file'
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.3 
    conv_thr =  1.0d-6
    mixing_fixed_ns = 0
 /
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
 O1   1.  O.LDA.US.RRKJ3.UPF
 Fe1  1.  Fe.pz-nd-rrkjus.UPF
 Fe2  1.  Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 O1  0.25 0.25 0.25
 O1  0.75 0.75 0.75
 Fe1 0.0  0.0  0.0 
 Fe2 0.5  0.5  0.5
K_POINTS {automatic}
2 2 2 0 0 0
EOF
$ECHO "  3) running scf for FeO in LDA+U using Wannier projectors...\c"
$PARA_PREFIX $PW_ROOT/bin/pw.x < feo_wannier.in > feo_wannier.out
$ECHO " done"


cp ~/PWtemp/feo_af.atwfc           ~/PWtemp/feo_scf_pmw.atwfc
cp ~/PWtemp/feo_af.wfc             ~/PWtemp/feo_scf_pmw.wfc
cp ~/PWtemp/feo_af.pot             ~/PWtemp/feo_scf_pmw.pot
cp ~/PWtemp/feo_af.save            ~/PWtemp/feo_scf_pmw.save
cp ~/PWtemp/feo_af.rho             ~/PWtemp/feo_scf_pmw.rho
cp ~/PWtemp/feo_af.occup           ~/PWtemp/feo_scf_pmw.occup


#   LDA+U    nscf  (atomic and wannier projectors)

cat > feo_nscfk.in << EOF
FeO 
FeO Wustite whithin LDA+U using standard initial ns matrices
 &control
    calculation = 'nscf'
    restart_mode='from_scratch',
    prefix='feo_scf',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  0, celldm(1)=8.19, nat=  4, ntyp= 3,
    ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
    starting_magnetization(1)= 0.0,
    starting_magnetization(2)= 0.5, 
    starting_magnetization(3)=-0.5,
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=2,
    lda_plus_u=.true.  Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.3 
    conv_thr =  1.0d-6
    mixing_fixed_ns = 0
 /
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
 O1   1.  O.LDA.US.RRKJ3.UPF
 Fe1  1.  Fe.pz-nd-rrkjus.UPF
 Fe2  1.  Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 O1  0.25 0.25 0.25
 O1  0.75 0.75 0.75
 Fe1 0.0  0.0  0.0 
 Fe2 0.5  0.5  0.5
K_POINTS 
         35
        0.0000000000        0.0000000000        0.5000000000        1.0000000000
        0.0000000000        0.1000000000        0.5000000000        1.0000000000
        0.0000000000        0.2000000000        0.5000000000        1.0000000000
        0.0000000000        0.3000000000        0.5000000000        1.0000000000
        0.0000000000        0.4000000000        0.5000000000        1.0000000000
        0.0000000000        0.5000000000        0.5000000000        1.0000000000
        0.0000000000        0.5000000000        0.4000000000        1.0000000000
        0.0000000000        0.5000000000        0.3000000000        1.0000000000
        0.0000000000        0.5000000000        0.2000000000        1.0000000000
        0.0000000000        0.5000000000        0.1000000000        1.0000000000
        0.0000000000        0.5000000000        0.0000000000        1.0000000000
        0.0000000000        0.4000000000        0.0000000000        1.0000000000
        0.0000000000        0.3000000000        0.0000000000        1.0000000000
        0.0000000000        0.2000000000        0.0000000000        1.0000000000
        0.0000000000        0.1000000000        0.0000000000        1.0000000000
        0.0000000000        0.0000000000        0.0000000000        1.0000000000
        0.0000000000        0.0000000000        0.1000000000        1.0000000000
        0.0000000000        0.0000000000        0.2000000000        1.0000000000
        0.0000000000        0.0000000000        0.3000000000        1.0000000000
        0.0000000000        0.0000000000        0.4000000000        1.0000000000
        0.0000000000        0.0000000000        0.5000000000        1.0000000000
       -0.0666000000        0.1334000000        0.5000000000        1.0000000000
       -0.1332000000        0.2668000000        0.5000000000        1.0000000000
       -0.1998000000        0.4002000000        0.5000000000        1.0000000000
       -0.2664000000        0.5336000000        0.5000000000        1.0000000000
       -0.3330000000        0.6670000000        0.5000000000        1.0000000000
       -0.3330000000        0.6670000000        0.4000000000        1.0000000000
       -0.3330000000        0.6670000000        0.3000000000        1.0000000000
       -0.3330000000        0.6670000000        0.2000000000        1.0000000000
       -0.3330000000        0.6670000000        0.1000000000        1.0000000000
       -0.3330000000        0.6670000000        0.0000000000        1.0000000000
       -0.2664000000        0.5336000000        0.0000000000        1.0000000000
       -0.1998000000        0.4002000000        0.0000000000        1.0000000000
       -0.1332000000        0.2668000000        0.0000000000        1.0000000000
       -0.0666000000        0.1334000000        0.0000000000        1.0000000000
EOF
$ECHO "  running scf for FeO in LDA+U using standard ns initial matrices...\c"
$PARA_PREFIX $PW_ROOT/bin/pw.x < feo_nscfk.in > feo_nscfk.out
$ECHO " done"



$ECHO "  2) running poormanwannier post-processing to build Wannier projectors ...\c"
cat > pmw_nscf.in << EOF
 &inputpp
    outdir='$TMP_DIR/', 
    prefix='feo_scf',
    first_band=9, last_band=20, 
 /
EOF
$PARA_PREFIX $PW_ROOT/bin/pmw.x < pmw_nscf.in > pmw_nscf.out
$ECHO " done"

cp ~/PWtemp/feo_scf.atwfc   ~/PWtemp/feo_scf_pmw.atwfc


cat > feo_wannier_nscfk.in << EOF
FeO
FeO Wustite whithin LDA+U with user defined ns + Wannier
 &control
    calculation = 'nscf'
    restart_mode='from_scratch',
    prefix='feo_scf_pmw',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  0, celldm(1)=8.19, nat=  4, ntyp= 3,
    ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
    starting_magnetization(1)= 0.0,
    starting_magnetization(2)= 0.5, 
    starting_magnetization(3)=-0.5,
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=2,
    lda_plus_u=.true., Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
    U_projection_type='file'
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.3 
    conv_thr =  1.0d-6
    mixing_fixed_ns = 0
 /
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
 O1   1.  O.LDA.US.RRKJ3.UPF
 Fe1  1.  Fe.pz-nd-rrkjus.UPF
 Fe2  1.  Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 O1  0.25 0.25 0.25
 O1  0.75 0.75 0.75
 Fe1 0.0  0.0  0.0 
 Fe2 0.5  0.5  0.5
K_POINTS 
         35
        0.0000000000        0.0000000000        0.5000000000        1.0000000000
        0.0000000000        0.1000000000        0.5000000000        1.0000000000
        0.0000000000        0.2000000000        0.5000000000        1.0000000000
        0.0000000000        0.3000000000        0.5000000000        1.0000000000
        0.0000000000        0.4000000000        0.5000000000        1.0000000000
        0.0000000000        0.5000000000        0.5000000000        1.0000000000
        0.0000000000        0.5000000000        0.4000000000        1.0000000000
        0.0000000000        0.5000000000        0.3000000000        1.0000000000
        0.0000000000        0.5000000000        0.2000000000        1.0000000000
        0.0000000000        0.5000000000        0.1000000000        1.0000000000
        0.0000000000        0.5000000000        0.0000000000        1.0000000000
        0.0000000000        0.4000000000        0.0000000000        1.0000000000
        0.0000000000        0.3000000000        0.0000000000        1.0000000000
        0.0000000000        0.2000000000        0.0000000000        1.0000000000
        0.0000000000        0.1000000000        0.0000000000        1.0000000000
        0.0000000000        0.0000000000        0.0000000000        1.0000000000
        0.0000000000        0.0000000000        0.1000000000        1.0000000000
        0.0000000000        0.0000000000        0.2000000000        1.0000000000
        0.0000000000        0.0000000000        0.3000000000        1.0000000000
        0.0000000000        0.0000000000        0.4000000000        1.0000000000
        0.0000000000        0.0000000000        0.5000000000        1.0000000000
       -0.0666000000        0.1334000000        0.5000000000        1.0000000000
       -0.1332000000        0.2668000000        0.5000000000        1.0000000000
       -0.1998000000        0.4002000000        0.5000000000        1.0000000000
       -0.2664000000        0.5336000000        0.5000000000        1.0000000000
       -0.3330000000        0.6670000000        0.5000000000        1.0000000000
       -0.3330000000        0.6670000000        0.4000000000        1.0000000000
       -0.3330000000        0.6670000000        0.3000000000        1.0000000000
       -0.3330000000        0.6670000000        0.2000000000        1.0000000000
       -0.3330000000        0.6670000000        0.1000000000        1.0000000000
       -0.3330000000        0.6670000000        0.0000000000        1.0000000000
       -0.2664000000        0.5336000000        0.0000000000        1.0000000000
       -0.1998000000        0.4002000000        0.0000000000        1.0000000000
       -0.1332000000        0.2668000000        0.0000000000        1.0000000000
       -0.0666000000        0.1334000000        0.0000000000        1.0000000000
EOF
$ECHO "  3) running scf for FeO in LDA+U using Wannier projectors...\c"
$PARA_PREFIX $PW_ROOT/bin/pw.x < feo_wannier_nscfk.in > feo_wannier_nscfk.out
$ECHO " done"






From stewart at cnf.cornell.edu  Wed Nov  9 21:17:31 2005
From: stewart at cnf.cornell.edu (stewart at cnf.cornell.edu)
Date: Wed, 09 Nov 2005 15:17:31 -0500
Subject: [Pw_forum] Anharmonic terms - 3rd order derivatives of energy wrt position
Message-ID: <20051109201731.21950.qmail@xuxa.iecc.com>

Hi all, 

  I am interested in anharmonic properties of crystals and I would like to 
calculate the third order derivatives of energy with respect to changes in 
lattice position.  PWscf does a great job of calculating the interatomic 
force constants.  I was wondering if it is possible to calculate the 3rd 
order terms for arbitrary q,q', and q''.  I have looked at the d3.x code, 
but I believe this program only calculates terms of the form (0,q,-q).  I 
would be interested in any suggestions people have on calculating these 
terms.  Is this feature in the works for PWscf?  Also, can d3.x now handle 
ultrasoft pseudopotentials? 

Thanks in advance for your help! 

Best regards, 

Derek 


################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856


From lyu7 at ncsu.edu  Wed Nov  9 23:22:58 2005
From: lyu7 at ncsu.edu (Liping YU)
Date: Wed, 09 Nov 2005 17:22:58 -0500
Subject: [Pw_forum] pw2wan.x available for use???
Message-ID: <437276C2.5070509@ncsu.edu>

Hi, can someone tell me if pw2wan.x is now available for use now?
Thanks!
Liping

Hello Mr. Paolo,
So, should we assume that currently pw2wan.x cannot be used?
Do you know the time-frame in which it will be usable?
Thanks,
Ravi

Paolo Giannozzi <giannozz at nest.sns.it <mailto:giannozz at nest.sns.it>> 
Sent by: pw_forum-admin at pwscf.org <mailto:pw_forum-admin at pwscf.org>
08/09/2004 04:12 PM
Please respond to
pw_forum


To
pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
cc

Subject
Re: [Pw_forum] pw2wan.x wannier documentation...

On Monday 09 August 2004 18:02, Ravinder Abrol wrote:

>/ Is there any documentation on using pw2wan.x code provided in PWSCF
/>/ package for post-processing to get the localized wannier functions?
/
no, pw2wan.x is just an interface with the soon-to-be-released code 
that finds maximally localized Wannier functions.

P.




From marzari at MIT.EDU  Wed Nov  9 23:27:33 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Wed, 09 Nov 2005 17:27:33 -0500
Subject: [Pw_forum] pw2wan.x available for use???
In-Reply-To: <437276C2.5070509@ncsu.edu>
References: <437276C2.5070509@ncsu.edu>
Message-ID: <437277D5.1020801@mit.edu>


Dear Liping Yu,


both Wannier (0.9b, www.wannier.org) and WanT can (www.want.org) can
generate maxloc Wannier functions from pwscf. We are working right
now at making the interface with pwscf more seamless, and WanT should
also have a new release soon.

But both would work already now,

				nicola


Liping YU wrote:

> Hi, can someone tell me if pw2wan.x is now available for use now?
> Thanks!
> Liping
> 
> Hello Mr. Paolo,
> So, should we assume that currently pw2wan.x cannot be used?
> Do you know the time-frame in which it will be usable?
> Thanks,
> Ravi
> 
> Paolo Giannozzi <giannozz at nest.sns.it <mailto:giannozz at nest.sns.it>> 
> Sent by: pw_forum-admin at pwscf.org <mailto:pw_forum-admin at pwscf.org>
> 08/09/2004 04:12 PM
> Please respond to
> pw_forum
> 
> 
> To
> pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> cc
> 
> Subject
> Re: [Pw_forum] pw2wan.x wannier documentation...
> 
> On Monday 09 August 2004 18:02, Ravinder Abrol wrote:
> 
>> / Is there any documentation on using pw2wan.x code provided in PWSCF
> 
> />/ package for post-processing to get the localized wannier functions?
> /
> no, pw2wan.x is just an interface with the soon-to-be-released code that 
> finds maximally localized Wannier functions.
> 
> P.
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
---------------------------------------------------------------------
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 marzari at MIT.EDU  Wed Nov  9 23:45:40 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Wed, 09 Nov 2005 17:45:40 -0500
Subject: [Pw_forum] Anharmonic terms - 3rd order derivatives of energy
 wrt position
In-Reply-To: <20051109201731.21950.qmail@xuxa.iecc.com>
References: <20051109201731.21950.qmail@xuxa.iecc.com>
Message-ID: <43727C14.6050204@mit.edu>


Dear Derek,

I think it's only 0 -q and q. The only way around it is to do a
supercell calculation, to fold into Gamma of the supercell points
outside Gamma of the primitive unit cell.

Also, it's norm-conserving only.


			nicola





stewart at cnf.cornell.edu wrote:

> Hi all,
>  I am interested in anharmonic properties of crystals and I would like 
> to calculate the third order derivatives of energy with respect to 
> changes in lattice position.  PWscf does a great job of calculating the 
> interatomic force constants.  I was wondering if it is possible to 
> calculate the 3rd order terms for arbitrary q,q', and q''.  I have 
> looked at the d3.x code, but I believe this program only calculates 
> terms of the form (0,q,-q).  I would be interested in any suggestions 
> people have on calculating these terms.  Is this feature in the works 
> for PWscf?  Also, can d3.x now handle ultrasoft pseudopotentials?
> Thanks in advance for your help!
> Best regards,
> Derek
> 
> ################################
> Derek Stewart, Ph. D.
> Scientific Computation Associate
> 250 Duffield Hall
> Cornell Nanoscale Facility (CNF)
> Ithaca, NY 14853
> stewart (at) cnf.cornell.edu
> (607) 255-2856
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
---------------------------------------------------------------------
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 liyanpcl at yahoo.com.cn  Thu Nov 10 10:30:03 2005
From: liyanpcl at yahoo.com.cn (li yan)
Date: Thu, 10 Nov 2005 17:30:03 +0800 (CST)
Subject: [Pw_forum] =?gb2312?q?=BB=D8=B8=B4=A3=BA=20Re:=20[Pw=5Fforum]=20about=20raman=20tens?=
 =?gb2312?q?or?=
In-Reply-To: <200511071424.20141.giannozz@nest.sns.it>
Message-ID: <20051110093003.80983.qmail@web15605.mail.cnb.yahoo.com>



Paolo Giannozzi <giannozz at nest.sns.it> ???
On Monday 07 November 2005 13:31, li yan wrote:

> i followed the example15 of pwscf whose version is 2.1.3 to
> calculate the raman tensor. does anyone know how to get 
> the units of the raman tensor given by the example15. 
> would you please tell me the where i can find the definition 
> of the raman tensor in the source codes of pwscf. so maybe 
> i can understand the output file alas.ram. regards! 

>as already mentioned on this mailing list (se for instance
>http://www.democritos.it/pipermail/pw_forum/2005->April/002380.html )
>the Raman code for version 2.1.X is unmaintained. Use at >your own 
>risk. A new Raman code is available in the CVS version



dear paolo,

    i cannot telnet the ftp mentioned in the README.CVS. So would you please mail the new Raman code to me?

   best ragards.

                                                                    yan li

   

 

 

 

 


		
---------------------------------
 ????G???????????????????
 ?????D?????????  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20051110/9c46abdf/attachment.htm 

From g.ballabio at cineca.it  Thu Nov 10 10:43:01 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Thu, 10 Nov 2005 10:43:01 +0100 (MET)
Subject: =?UTF-8?b?UmU6IFtQd19mb3J1bV0g5Zue5aSN77ya?= Re: [Pw_forum] about
 raman tensor
In-Reply-To: <20051110093003.80983.qmail@web15605.mail.cnb.yahoo.com> (from
	liyanpcl@yahoo.com.cn on Thu Nov 10 10:30:03 2005)
References: <20051110093003.80983.qmail@web15605.mail.cnb.yahoo.com>
Message-ID: <1131615779l.6122l.1l@nb-ballabio.cineca.it>

On 11/10/2005 10:30:03 AM, li yan wrote:
> dear paolo,
> 
>     i cannot telnet the ftp mentioned in the README.CVS.

Of course you can't. You don't have to telnet, nor to ftp. You have  
to "cvs login". Just type the commands written in README.cvs  
(assuming that you have the cvs client installed).

Gerardo



From ferretti.andrea at unimore.it  Thu Nov 10 14:26:45 2005
From: ferretti.andrea at unimore.it (Andrea Ferretti)
Date: Thu, 10 Nov 2005 14:26:45 +0100 (CET)
Subject: [Pw_forum] pw2wan.x available for use???
In-Reply-To: <437276C2.5070509@ncsu.edu>
References: <437276C2.5070509@ncsu.edu>
Message-ID: <Pine.LNX.4.58.0511101321100.28428@bamboo.unimo.it>



On Wed, 9 Nov 2005, Liping YU wrote:

> Hi, can someone tell me if pw2wan.x is now available for use now?
> Thanks!
> Liping
> 
> Hello Mr. Paolo,
> So, should we assume that currently pw2wan.x cannot be used?
> Do you know the time-frame in which it will be usable?
> Thanks,
> Ravi
> 
> Paolo Giannozzi <giannozz at nest.sns.it <mailto:giannozz at nest.sns.it>> 
> Sent by: pw_forum-admin at pwscf.org <mailto:pw_forum-admin at pwscf.org>
> 08/09/2004 04:12 PM
> Please respond to
> pw_forum
> 
> 
> On Monday 09 August 2004 18:02, Ravinder Abrol wrote:
> 
> >/ Is there any documentation on using pw2wan.x code provided in PWSCF
> />/ package for post-processing to get the localized wannier functions?
> /
> no, pw2wan.x is just an interface with the soon-to-be-released code 
> that finds maximally localized Wannier functions.
> 
> P.

I would just add that pw2wan.x is an interface to the already released 
WanT 1.0 code for the calculation of transport using wannier functions,
while the soon-to-be-released 2.0 version uses a different datafile format  
This format is based on the IOTK library by Giovanni Bussi 
which is already used also in the CVS version of espresso (isn't it, 
paolo ?). A patch (for versions 2.1.x) using this library to export (part 
of) espresso data is available in the PWscf download page...

back to the case of pw2wan.x :
I did not use is recently but I think it should work in espresso 2.1.x, a 
pseudo documentation of the binary file format produced by the code was 
written to interface with WanT and is in the attachment

regards
Andrea  

--
Andrea Ferretti
INFM National Research Center on nanoStructures and bioSystems at Surfaces 
(S3)
Dipartimento di Fisica, Universita' di Modena e Reggio Emilia
Via Campi 213/A I-41100 Modena, Italy
Tel:     +39 059 2055283
Fax:     +39 059 374794
E-mail:  ferretti.andrea at unimore.it
URL:     http://www.nanoscience.unimo.it
-------------- next part --------------
This README illustrate the layout of the binary input file 'launch.dat' 
which is used to pass information from ab-initio code and 
wannier transport code. 
For each variable in the file the FORTRAN type and its meaning are given
below

REAL*8 :: avec(3,3)
REAL*8 :: alat
INTEGER :: ntype
INTEGER :: natom(:)
CHARACTER(LEN=3) :: nameat(:)
REAL*8 :: rat(:,:,:)
REAL*8 :: emax
INTEGER :: nbandi
INTEGER :: nk(3)
REAL*8 :: s(3)
INTEGER :: ngm0
INTEGER :: ig1(:), ig2(:), ig3(:)
INTEGER :: nkp_tot
INTEGER :: mxddim, mxdbnd, nkpts
INTEGER :: isort_k(:,:)
REAL*8 :: ei_k(:,:)
INTEGER :: mtxd_k(:)
INTEGER :: neig_k(:) 
INTEGER :: nr1, nr2, nr3
INTEGER :: ngm, ngwx
LOGICAL :: twrite
INTEGER :: file_version
CHARACTER(LEN=20) :: section_name
INTEGER :: ngw_ , nbnd_ , ik_ , nk_ , kunit_ , ispin_ , nspin_
REAL*8 :: scal_
INTEGER :: igwx_
LOGICAL :: t0_
COMPLEX*16 :: wtmp(:)
COMPLEX*16 :: zvec_k(:,:,:)
INTEGER :: idum_

OPEN ( UNIT=54, FILE='launch.dat', STATUS='OLD', FORM='UNFORMATTED' )

READ( 54 ) alat                  ! units of the Crystal basis vector
READ( 54 ) ( avec(i,1),i=1,3 )   ! basis vectors a = avec( :, 1 ) * alat
READ( 54 ) ( avec(i,2),i=1,3 )   ! basis vectors b = avec( :, 2 ) * alat
READ( 54 ) ( avec(i,3),i=1,3 )   ! basis vectors c = avec( :, 3 ) * alat
READ( 54 ) ntype                 ! number of different atomic species
DO nt = 1, ntype
  !   natom(nt)  = number of atoms for the specie nt
  !   nameat(nt) = label of the atomic specie nt
  READ ( 54 ) natom(nt), nameat( nt )  
  !   rat( :, j, nt ) = lattice coordinetes of the j-th atom of specie nt
  READ ( 54 ) ( ( rat( i, j, nt ), i = 1, 3 ), j = 1, natom( nt ) )
END DO
!   emax   =  energy cutoff (emax) in Rydberg unit 
!   nbandi =  number of electronic bands
READ(54) emax, nbandi   
!   nk(1), nk(2), nk(3) are the number of k-points
!   s(1), s(2), s(3) is the origin of the k-points grid
!   ngm0   =  number of reciprocal space vectors
READ(54) (nk(i), i = 1, 3 ), ( s(i), i = 1, 3), ngm0
!   ig1(:), ig2(:), ig3(:)   =  generators of the reciprocal space vectors
!                               G(i) = ig1(i) * b1  +  ig2(i) * b2  +  ig3(i) * b3
!                               where b1, b2, b3 are the base vectors of the reciprocal space
READ(54) ( ig1(ig), ig2(ig), ig3(ig), ig = 1, ngm0 )
!   
!   nkp_tot = nk(1) * nk(2) * nk(3)   total number of k points
!   mxddim  = maximum number of g-vectors component for wave functions
!   mxdbnd  = number of wave functions for each k - points
!   nkpts   = number of k-points where wave functions are defined
READ(54) mxddim, mxdbnd, nkpts
!   isort_k( i, nkp ) = for each k point this vector map the i-th wave function components 
!                       into the G vector generators arrays ig1, ig2, ig3
DO nkp = 1, nkp_tot
   READ(54) ( isort_k( i, nkp ), i = 1, mxddim )
END DO
!   ei_k(i,nkp)       = eigenvalues (in eV) of the i-th wave function relative to the nkp-th 
!                       k -point
READ(54) ( (ei_k(i,nkp), i=1,mxdbnd ), nkp=1,nkp_tot )
!   mtxd_k            = for each k-point is the number of plane waves (wave function componenets
!                       consistent with the cut-off
READ(54) ( mtxd_k(nkp), nkp=1,nkp_tot )
!   neig_k            = for each k-point is the number of plane waves 
READ(54) ( neig_k(nkp), nkp=1,nkp_tot )
!   nr1, nr2, nr3     = dimension of the real and reciprocal space grid for FFT transforms
!   ngm               = number of G - vectors in reciprocal space
!   ngwx              = maximum number of wave functions reciprocal space components 
!                       consistent with the cut-off
READ(54) nr1, nr2, nr3, ngm, ngwx
!
!  HERE read wave functions components
!
DO nkp = 1, nkp_tot
  !   twrite       =  TRUE if wave functions informations are present in the file
  !   file_version =  INTEGER not relevant for wannier transport code
  !   section_name =  STRING not relevant for wannier transport code
  READ(54) twrite, file_version, section_name
  !   ngw_         =  number of wave functions components for the nkp-th k points
  !   nbnd_        =  number of wave functions for the nkp-th k points
  !   ik_          =  index of this k point
  !   nk_          =  total number of k points
  !   kunit_       =  INTEGER not relevant for wannier transport code
  !   ispin_       =  index of the spin component
  !   nspin_       =  number of the spin components
  !   scal_        =  scaling factor (if any) for this wave functions 
  READ(54) ngw_, nbnd_, ik_, nk_, kunit_, ispin_, nspin_, scal_
  !   igwx_        =  
  READ(54) igwx_   =  number of components to be read from file
  !   t0_          =  LOGICAL variable not relevant for wannier transport code
  READ(54) t0_
  !   wtmp         =  wave functions reciprocal space components, should be in 
  !                   the same order as the G space generators ig1, ig2, ig3
  !   zvec_k       =  wave function components consistent with the cut-off 
  !                   and sorted with array isort_k
  DO i = 1, nbnd_
    READ(54) ( wtmp(ig), ig=1,igwx_ )
    DO ig = 1, mtxd_k( nkp )
      zvec_k( ig, i, nkp ) = wtmp( isort_k( ig, nkp ) )
    END DO
  END DO
  !   t0_          =  LOGICAL variable not relevant for wannier transport code
  READ(54) t0_
  DO i = 1, nbnd_
    !   idum_      =  INTEGER variable not relevant for wannier transport code
    READ(54) idum_
  END DO
END DO

CLOSE(54)


From proffess at yandex.ru  Sun Nov 13 21:27:53 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Sun, 13 Nov 2005 23:27:53 +0300 (MSK)
Subject: [Pw_forum] Ru pseudopotential
Message-ID: <4377A1C9.000004.12645@soapbox.yandex.ru>

Dear Espresso community,

 Does anybody have an ultrasoft pseudopotential for Ru in LDA approximation? Is it possible to share it?

 Thanks in advance,
   Sergey
   


From alberto.milani at chem.polimi.it  Mon Nov 14 11:14:03 2005
From: alberto.milani at chem.polimi.it (Alberto Milani)
Date: Mon, 14 Nov 2005 11:14:03 +0100
Subject: [Pw_forum] default for 'occupations'
Message-ID: <200511141114.03410.alberto.milani@chem.polimi.it>

Hi,
what is the default for 'occupations' if I don't explicitly define it?
Thanks in advance
A.M:


From eyvaz_isaev at yahoo.com  Mon Nov 14 12:58:51 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 14 Nov 2005 03:58:51 -0800 (PST)
Subject: [Pw_forum] default for 'occupations'
In-Reply-To: <200511141114.03410.alberto.milani@chem.polimi.it>
Message-ID: <20051114115851.61325.qmail@web60325.mail.yahoo.com>

Hi,

If there is no definition for occupations, thus, your
system is considered as a semiconductor or insulator
with nbnd=nelec/2 (see output file) and occupations 1
or 0 for occupied (valence) and unoccupied
(conductivity) bands.

Bests,
Eyvaz.

--- Alberto Milani <alberto.milani at chem.polimi.it>
wrote:

> Hi,
> what is the default for 'occupations' if I don't
> explicitly define it?
> Thanks in advance
> A.M:
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
__________________________________ 
Yahoo! FareChase: Search multiple travel sites in one click.
http://farechase.yahoo.com


From giannozz at nest.sns.it  Mon Nov 14 13:52:38 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 14 Nov 2005 13:52:38 +0100
Subject: [Pw_forum] default for 'occupations'
In-Reply-To: <20051114115851.61325.qmail@web60325.mail.yahoo.com>
References: <20051114115851.61325.qmail@web60325.mail.yahoo.com>
Message-ID: <200511141352.38920.giannozz@nest.sns.it>

On Monday 14 November 2005 12:58, Eyvaz Isaev wrote:

> If there is no definition for occupations, thus, your
> system is considered as a semiconductor or insulator
> with nbnd=nelec/2 (see output file)

this is what is referred to as 'fixed' occupations

> and occupations 1 or 0 for occupied (valence) and 
> unoccupied (conductivity) bands.

2 and 0, actually. Note however that 'fixed' occupations
in PWscf is not allowed for spin-polarised calculations

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From eyvaz_isaev at yahoo.com  Mon Nov 14 14:08:25 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 14 Nov 2005 05:08:25 -0800 (PST)
Subject: [Pw_forum] default for 'occupations'
In-Reply-To: <200511141352.38920.giannozz@nest.sns.it>
Message-ID: <20051114130825.85713.qmail@web60325.mail.yahoo.com>

Hi again,
 
> > and occupations 1 or 0 for occupied (valence) and 
> > unoccupied (conductivity) bands.
> 
> 2 and 0, actually. 
Yes, sure, if we take into account spin degeneration.
I mean the degree of occupation (1) of a particular
band without spin.
2 comes from spin degeneration.
 
Bests,
Eyvaz.


		
__________________________________ 
Yahoo! FareChase: Search multiple travel sites in one click.
http://farechase.yahoo.com


From giannozz at nest.sns.it  Mon Nov 14 18:38:02 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 14 Nov 2005 18:38:02 +0100
Subject: [Pw_forum] Ru pseudopotential
In-Reply-To: <4377A1C9.000004.12645@soapbox.yandex.ru>
References: <4377A1C9.000004.12645@soapbox.yandex.ru>
Message-ID: <200511141838.02454.giannozz@nest.sns.it>

On Sunday 13 November 2005 21:27, Sergey Lisenkov wrote:

>  Does anybody have an ultrasoft pseudopotential for Ru in LDA
> approximation? Is it possible to share it?

you may try to rerun the ultrasoft potential generation code
(the one by Vanderbilt) with the input data (see the "details"
link) modified so as to produce LDA instead of PW91 (exfact=0 
instead of 4). This is how PBE PP's have been obtained, I think. 
No warranty that it will work, though

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From pwscfklt at gmail.com  Tue Nov 15 16:15:36 2005
From: pwscfklt at gmail.com (L.T. Kong)
Date: Tue, 15 Nov 2005 10:15:36 -0500
Subject: [Pw_forum] surface phonon calculations
Message-ID: <b21561150511150715i5f325e7bwe71a3903a63aa8fc@mail.gmail.com>

Dear all,

I am going to do something with the surface phonons of metals, especially
for a surface with an absorbate. But I have no idea how can I fulfil this.
I have read and tried the example02, but I am not sure if I should do the
same way as it?
For a surface simulated by a slab supercell, there would be two surfaces,
actually, how can I mimic the bulk like substrate? By including thicker slab
or just fixed one side as is done in a surface relaxation?

If anyone can share the script to do so, it will be highly appreciate.

Thank you.

Konzern


From adeagbo at thp.Uni-Duisburg.DE  Tue Nov 15 19:35:45 2005
From: adeagbo at thp.Uni-Duisburg.DE (Adeagbo Waheed Adeniyi)
Date: Tue, 15 Nov 2005 19:35:45 +0100 (MEZ)
Subject: [Pw_forum] convert a pseudopotential in UPF format of PWSCF to CPMD format
Message-ID: <Pine.A41.4.62.0511151931380.69068@hal6020.thp.Uni-Duisburg.DE>

Dear PWSCF users,
Does anyone know how to convert a pseudopotential in UPF format of
PWSCF to a format that can be used in CPMD code.
Thanks

Regards
Adeagbo


=====================================================================================
Waheed Adeniyi Adeagbo     e-mail:waheed.adeagbo at theochem.ruhr-uni-bochum.de
                                                 adeagbo at thp.uni-duisburg.de 
Lehrstuhl fuer Theoretische Chemie          Phone: ++49(0)234/32-26751
Ruhr-Universitaet Bochum                    Fax:   ++49(0)234/32-14045
Universitaetsstrasse 150
D-44780 Bochum, Germany
=======================================================================================
"The intellect has little to do on the road to discovery. There comes
a leap in consciousness, call it intuition or what you will, and the
solution comes to you and you don't know how or why."
                                                     -- AlbertEinstein



From akohlmey at vitae.cmm.upenn.edu  Tue Nov 15 20:19:12 2005
From: akohlmey at vitae.cmm.upenn.edu (Axel Kohlmeyer)
Date: Tue, 15 Nov 2005 14:19:12 -0500 (EST)
Subject: [Pw_forum] convert a pseudopotential in UPF format of PWSCF to
 CPMD format
In-Reply-To: <Pine.A41.4.62.0511151931380.69068@hal6020.thp.Uni-Duisburg.DE>
Message-ID: <Pine.LNX.4.44.0511151412540.11452-100000@localhost.localdomain>

On Tue, 15 Nov 2005, Adeagbo Waheed Adeniyi wrote:

WA> Dear PWSCF users,

dear adeagbo,

WA> Does anyone know how to convert a pseudopotential in UPF format of
WA> PWSCF to a format that can be used in CPMD code.

not as such. which one do you need to convert?

you can use a few of the potentials directly, since
there is (experimental) support for norm-conserving 
pseudopotentials UPF format. in my experience, recreating
the potential file with the parameters given in the
UPF file is the safer route.

note that ultra-softs and potentials with NLCC are not 
supported at all with the UPF reader in cpmd.


best regards,
    axel.

WA> Thanks
WA> 
WA> Regards
WA> Adeagbo
WA> 
WA> 
WA> =====================================================================================
WA> Waheed Adeniyi Adeagbo     e-mail:waheed.adeagbo at theochem.ruhr-uni-bochum.de
WA>                                                  adeagbo at thp.uni-duisburg.de 
WA> Lehrstuhl fuer Theoretische Chemie          Phone: ++49(0)234/32-26751
WA> Ruhr-Universitaet Bochum                    Fax:   ++49(0)234/32-14045
WA> Universitaetsstrasse 150
WA> D-44780 Bochum, Germany
WA> =======================================================================================
WA> "The intellect has little to do on the road to discovery. There comes
WA> a leap in consciousness, call it intuition or what you will, and the
WA> solution comes to you and you don't know how or why."
WA>                                                      -- AlbertEinstein
WA> 
WA> _______________________________________________
WA> Pw_forum mailing list
WA> Pw_forum at pwscf.org
WA> http://www.democritos.it/mailman/listinfo/pw_forum
WA> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From liyanpcl at yahoo.com.cn  Wed Nov 16 12:13:09 2005
From: liyanpcl at yahoo.com.cn (li yan)
Date: Wed, 16 Nov 2005 19:13:09 +0800 (CST)
Subject: [Pw_forum] =?gb2312?q?=BB=D8=B8=B4=A3=BA=20Re:=20[Pw=5Fforum]=20=BB=D8=B8=B4=A3=BA?=
 =?gb2312?q?=20Re:=20[Pw=5Fforum]=20about=20raman=20tensor?=
In-Reply-To: <1131615779l.6122l.1l@nb-ballabio.cineca.it>
Message-ID: <20051116111309.36853.qmail@web15601.mail.cnb.yahoo.com>

    

>Of course you can't. You don't have to telnet, nor to ftp. You have 
>to "cvs login". Just type the commands written in README.cvs 
>(assuming that you have the cvs client installed).
   
  but how can i install the cvs client.
  regards




		
---------------------------------
 ????G???????????????????
 ?????D?????????  
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From g.ballabio at cineca.it  Wed Nov 16 12:24:03 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed, 16 Nov 2005 12:24:03 +0100 (MET)
Subject: =?UTF-8?b?UmU6IFtQd19mb3J1bV0g5Zue5aSN77yaIA==?=
 =?UTF-8?b?UmU6IFtQd19mb3J1bV0g5Zue5aSN77ya?= Re: [Pw_forum] about raman
 tensor
In-Reply-To: <20051116111309.36853.qmail@web15601.mail.cnb.yahoo.com> (from
	liyanpcl@yahoo.com.cn on Wed Nov 16 12:13:09 2005)
References: <20051116111309.36853.qmail@web15601.mail.cnb.yahoo.com>
Message-ID: <1132140242l.11000l.0l@nb-ballabio.cineca.it>

On 11/16/2005 12:13:09 PM, li yan wrote:
>> Of course you can't. You don't have to telnet, nor to ftp. You  
>> have to "cvs login". Just type the commands written in README.cvs  
>> (assuming that you have the cvs client installed).
> 
>   but how can i install the cvs client.
>   regards

It depends on which operating system you are running. If it's Linux,  
it is probably already installed, or if it isn't, your Linux  
distribution should provide a cvs package. Otherwise, search on the  
Internet for a free cvs client or buy a commercial one.

Gerardo



From adeagbo at thp.Uni-Duisburg.DE  Wed Nov 16 18:53:00 2005
From: adeagbo at thp.Uni-Duisburg.DE (Adeagbo Waheed Adeniyi)
Date: Wed, 16 Nov 2005 18:53:00 +0100 (MEZ)
Subject: [Pw_forum] convert a pseudopotential in UPF format of PWSCF to CPMD format
In-Reply-To: <Pine.LNX.4.44.0511151412540.11452-100000@localhost.localdomain>
References: <Pine.LNX.4.44.0511151412540.11452-100000@localhost.localdomain>
Message-ID: <Pine.A41.4.62.0511161841240.123686@hal6020.thp.Uni-Duisburg.DE>

Thanks Axel for prompt reply to my mail.
Actually the potential I will like to convert
are
      Si.vbc.UPF
      O.LDA.US.RRKJ3.UPF

They appear in  example18 of
PWSCF version 2.1.5.

(  This example shows how to use cp.x to perform molecular dynamics
     simulation of SiO2.)

I want to try the same potential in the CPMD code itself in order to
compare the structure and the lattice constant for diamond-like
structure of SiO2 with  other potentials available in RUB
webpage.

Best regards.

Adeagbo



On Tue, 15 Nov 2005, Axel Kohlmeyer wrote:

> On Tue, 15 Nov 2005, Adeagbo Waheed Adeniyi wrote:
>
> WA> Dear PWSCF users,
>
> dear adeagbo,
>
> WA> Does anyone know how to convert a pseudopotential in UPF format of
> WA> PWSCF to a format that can be used in CPMD code.
>
> not as such. which one do you need to convert?
>
> you can use a few of the potentials directly, since
> there is (experimental) support for norm-conserving
> pseudopotentials UPF format. in my experience, recreating
> the potential file with the parameters given in the
> UPF file is the safer route.
>
> note that ultra-softs and potentials with NLCC are not
> supported at all with the UPF reader in cpmd.
>
>
> best regards,
>    axel.
>
> WA> Thanks
> WA>
> WA> Regards
> WA> Adeagbo
> WA>
> WA>
> WA> =====================================================================================
> WA> Waheed Adeniyi Adeagbo     e-mail:waheed.adeagbo at theochem.ruhr-uni-bochum.de
> WA>                                                  adeagbo at thp.uni-duisburg.de
> WA> Lehrstuhl fuer Theoretische Chemie          Phone: ++49(0)234/32-26751
> WA> Ruhr-Universitaet Bochum                    Fax:   ++49(0)234/32-14045
> WA> Universitaetsstrasse 150
> WA> D-44780 Bochum, Germany
> WA> =======================================================================================
> WA> "The intellect has little to do on the road to discovery. There comes
> WA> a leap in consciousness, call it intuition or what you will, and the
> WA> solution comes to you and you don't know how or why."
> WA>                                                      -- AlbertEinstein
> WA>
> WA> _______________________________________________
> WA> Pw_forum mailing list
> WA> Pw_forum at pwscf.org
> WA> http://www.democritos.it/mailman/listinfo/pw_forum
> WA>
>
> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>

=====================================================================================
Dr. Waheed Adeniyi Adeagbo     e-mail:waheed.adeagbo at theochem.ruhr-uni-bochum.de
                                                 adeagbo at thp.uni-duisburg.de 
Lehrstuhl fuer Theoretische Chemie          Phone: ++49(0)234/32-26751
Ruhr-Universitaet Bochum                    Fax:   ++49(0)234/32-14045
Universitaetsstrasse 150
D-44780 Bochum, Germany
=======================================================================================
"The intellect has little to do on the road to discovery. There comes
a leap in consciousness, call it intuition or what you will, and the
solution comes to you and you don't know how or why."
                                                     -- AlbertEinstein



From tangney at civet.berkeley.edu  Wed Nov 16 20:54:41 2005
From: tangney at civet.berkeley.edu (Paul Tangney)
Date: Wed, 16 Nov 2005 11:54:41 -0800
Subject: [Pw_forum] Request for more significant figures.
Message-ID: <437B8E81.9090808@civet.berkeley.edu>

Dear Developers,

I would like to suggest/request that the format
statement with which energies are written to all files (but
particularly the *.evp file in CP) be changed to increase
the number of decimal places that are printed out.
I realize that energies are pretty meaningless
beyond 2 or 3 decimal places, but I want to be able to
monitor convergence of energies etc.. down to around the
10^{-12} a.u. per atom level, for example. For small
systems, particularly, a precision of 1x10^{-5) is not enough.

I would also like to suggest/request that the partial
temperatures of the different species be written to a
file (such as *.evp) for easy plotting. It is extremely
important to be able to monitor energy equipartition
during MD and its difficult to judge just by looking at
standard output.

Sorry to be so demanding....I keep downloading new versions
and I'm getting tired of personalizing each one.

Thanks,


Paul




-- 
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab.         E-mail: PTTangney at lbl.gov
1 Cyclotron Road, Bldg 66                  Phone: (510) 642-2635
Berkeley, CA 94720                         Fax :  (510) 643-9345
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo



From alberto.milani at chem.polimi.it  Fri Nov 18 11:36:01 2005
From: alberto.milani at chem.polimi.it (Alberto Milani)
Date: Fri, 18 Nov 2005 11:36:01 +0100
Subject: [Pw_forum] dynamical matrix
Message-ID: <200511181136.01124.alberto.milani@chem.polimi.it>

Dear all,
how one can change the default accuracy in the computation of the dynamical 
matrix ? I would like to improve the quality of the phonon bands I am 
computing.
Thank you,
A.M.


From eyvaz_isaev at yahoo.com  Fri Nov 18 12:31:13 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 18 Nov 2005 03:31:13 -0800 (PST)
Subject: [Pw_forum] dynamical matrix
In-Reply-To: <200511181136.01124.alberto.milani@chem.polimi.it>
Message-ID: <20051118113113.99286.qmail@web60320.mail.yahoo.com>

Dear Alberto,

Probably, you should specify: 
tr2_ph=1.0d-12
in your ph.in file.
I suggest that you should use more accurate SCF
convergence criteria, too.

Bests,
Eyvaz.  

--- Alberto Milani <alberto.milani at chem.polimi.it>
wrote:

> Dear all,
> how one can change the default accuracy in the
> computation of the dynamical 
> matrix ? I would like to improve the quality of the
> phonon bands I am 
> computing.
> Thank you,
> A.M.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



	
		
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From alberto.milani at chem.polimi.it  Fri Nov 18 12:40:16 2005
From: alberto.milani at chem.polimi.it (Alberto Milani)
Date: Fri, 18 Nov 2005 12:40:16 +0100
Subject: [Pw_forum] dynamical matrix
Message-ID: <200511181240.16740.alberto.milani@chem.polimi.it>

Dear Eyvaz,
I have already tried changing thr2_ph from 1d-10 to 1d-12 and even more.
Unfortunately, my longitudinal acoustic frequencies are still not good enough 
(the geometry of my system has been carefully optimized and any kind of 
instabilities have been removed). 
Have you any other suggestion?
Thank you very much.
A.M.


From giannozz at nest.sns.it  Fri Nov 18 13:35:35 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 18 Nov 2005 13:35:35 +0100
Subject: [Pw_forum] dynamical matrix
In-Reply-To: <200511181136.01124.alberto.milani@chem.polimi.it>
References: <200511181136.01124.alberto.milani@chem.polimi.it>
Message-ID: <200511181335.35190.giannozz@nest.sns.it>

On Friday 18 November 2005 11:36, Alberto Milani wrote:

> how one can change the default accuracy in the computation of 
> the dynamical matrix ?

there is no such thing as the "default accuracy" of the computation.
There are default values for the convergence thresholds, which may
or may not be appropriate in your case. These are conv_thr in the
scf calculation, tr2_ph in the phonon one. If you lower them and
the result doesn't change appreciably, this is what you get for the
particular set of approximations (i.e. cell size and geometry,
pseudopotentials, exchange-correlation functional, size of the 
plane-wave basis set, k-point grid, ....) you chose

> Unfortunately, my longitudinal acoustic frequencies are still
> not good enough 

there can be (approximately) 1001 reasons for this. If the particular 
set of approximations you chose doesn't give you satisfactory 
results, you have to examine all approximations done and verify 
their effect one at the time.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From eyvaz_isaev at yahoo.com  Fri Nov 18 14:02:19 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 18 Nov 2005 05:02:19 -0800 (PST)
Subject: [Pw_forum] dynamical matrix
In-Reply-To: <200511181240.16740.alberto.milani@chem.polimi.it>
Message-ID: <20051118130219.96886.qmail@web60315.mail.yahoo.com>

Hi again,

In this case I suggest you can try increase k-mesh and
cutoff energy. 
Actually, in some cases it is difficult to get good
phonons and it is due to peculiarities of the band
structure, say, flat portions. I had this problem for
R-point in Ni3Al (see Sol.St.Comm. 129 (2004)
809&#8211;814).

Bests,
Eyvaz.

--- Alberto Milani <alberto.milani at chem.polimi.it>
wrote:

> Dear Eyvaz,
> I have already tried changing thr2_ph from 1d-10 to
> 1d-12 and even more.
> Unfortunately, my longitudinal acoustic frequencies
> are still not good enough 
> (the geometry of my system has been carefully
> optimized and any kind of 
> instabilities have been removed). 
> Have you any other suggestion?
> Thank you very much.
> A.M.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
__________________________________ 
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From lyu7 at ncsu.edu  Sat Nov 19 05:29:01 2005
From: lyu7 at ncsu.edu (Liping YU)
Date: Fri, 18 Nov 2005 23:29:01 -0500
Subject: [Pw_forum] slab relaxtion in external field can't reach convergence
Message-ID: <437EAA0D.3090503@ncsu.edu>

Dear PWSCF users,

I am trying to use pw.x (version 2.1.5) relax a slab in a fixed external 
electric field.  I do this by setting following variables in the input 
file for 'relax' calculation.
 >> tefield = .true.,    edir = 3,    eamp = 0.02,    emaxpos = 0.00,  
eopreg = 0.01<<
(note: the slab is centered in the middle of the supercell and 
(thickness) occupies 3/5 in z-direction.)

My problem is that:  the program always finishes running after < 5 bfgs 
steps without any convergences (the atom positions didn't change and 
forces on them were still very large). But if I set 'eamp=0.0' and leave 
all other variables unchanged in the same input file(which is the case I 
think for applying zero field) , it works well and structure is relaxed 
to where I want. Do you have any idea on this?  Many thanks in advance!

liping
----------------------------
my input file:
----------------------------
 &CONTROL
                       title = 'relax TiO2 terminated [001] te-PbTiO3 
slab 7layers+4vacs' ,
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './tmp/' ,
                  pseudo_dir = '../../pseudo/' ,
                      prefix = 'te-pb.slab' ,
               etot_conv_thr = 1.0D-4,
               forc_conv_thr = 5.0D-4,
                       nstep = 250,
                     tstress = .true. ,
                     tprnfor = .true. ,
                     tefield = .true. ,
                          dt = 120 ,
 /
 &SYSTEM
            ibrav = 6,
        celldm(1) = 7.284856,
        celldm(3) = 5.2010,
              nat = 18,
             ntyp = 3,
      occupations = 'smearing',
         smearing = 'gaussian',
          degauss = 0.01,
          ecutwfc = 30.0,
          ecutrho = 250.0,
             edir = 3,
          emaxpos = 0.00,
           eopreg = 0.01,
             eamp = 0.01,
            nosym = .true.
 /
 &ELECTRONS
 electron_maxstep = 100,
  diagonalization = 'cg' ,
      mixing_beta = 0.1,
         conv_thr = 1.D-8,
 /
 &IONS
    upscale=10.d0
 /
ATOMIC_SPECIES
    Pb  207.2000   Pb.pz-d-van.UPF
    Ti  47.86700   022-Ti-ca-sp-vgrp.uspp.UPF
    O   16.00000   008-O-ca--vgrp.uspp.UPF
ATOMIC_POSITIONS crystal
O    0.5   0.0   0.78039   0 0 1
O    0.0   0.5   0.78039   0 0 1
Ti   0.5   0.5   0.79368   0 0 1
O    0.5   0.5   0.68299   0 0 1
Pb   0.0   0.0   0.70000   0 0 1
O    0.5   0.0   0.58039   0 0 1
O    0.0   0.5   0.58039   0 0 1
Ti   0.5   0.5   0.59368   0 0 1
O    0.5   0.5   0.48299   0 0 1
Pb   0.0   0.0   0.50000   0 0 0
O    0.5   0.0   0.38039   0 0 1
O    0.0   0.5   0.38039   0 0 1
Ti   0.5   0.5   0.39368   0 0 1
O    0.5   0.5   0.28299   0 0 1
Pb   0.0   0.0   0.30000   0 0 1
O    0.5   0.0   0.18039   0 0 1
O    0.0   0.5   0.18039   0 0 1
Ti   0.5   0.5   0.19368   0 0 1
K_POINTS automatic
5 5 1 0 0 0
------------------
part of output
-------------------
!    total energy              = -1180.25248656 ryd
     estimated scf accuracy    <        4.3E-09 ryd

     band energy sum           =   -99.32162764 ryd
     one-electron contribution = -3491.94140692 ryd
     hartree contribution      =  1812.19849675 ryd
     xc contribution           =  -176.79463848 ryd
     ewald contribution        =   674.50015201 ryd
     electric field correction =     1.79085470 ryd
     correction for metals     =    -0.00594461 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  3   force =     0.00000000    0.00000000   -0.00637085
     atom   2 type  3   force =     0.00000000    0.00000000   -0.00637069
     atom   3 type  2   force =     0.00000000    0.00000000   -0.06007066
     atom   4 type  3   force =     0.00000000    0.00000000    0.01979378
     atom   5 type  1   force =     0.00000000    0.00000000    0.09385845
     atom   6 type  3   force =     0.00000000    0.00000000   -0.03255876
     atom   7 type  3   force =     0.00000000    0.00000000   -0.03255858
     atom   8 type  2   force =     0.00000000    0.00000000    0.00631018
     atom   9 type  3   force =     0.00000000    0.00000000   -0.00570834
     atom  10 type  1   force =     0.00000000    0.00000000    0.07250243
     atom  11 type  3   force =     0.00000000    0.00000000   -0.03060398
     atom  12 type  3   force =     0.00000000    0.00000000   -0.03060406
     atom  13 type  2   force =     0.00000000    0.00000000    0.01326980
     atom  14 type  3   force =     0.00000000    0.00000000   -0.02455655
     atom  15 type  1   force =     0.00000000    0.00000000    0.05976386
     atom  16 type  3   force =     0.00000000    0.00000000   -0.04895601
     atom  17 type  3   force =     0.00000000    0.00000000   -0.04895608
     atom  18 type  2   force =     0.00000000   -0.00000001    0.06181605

     Total force =     0.172980     Total SCF correction =     0.000128

     number of scf cycles    =   4
     number of bfgs steps    =   1

     energy old              =   -1182.1383466357 ryd
     energy new              =   -1180.2524865583 ryd

     CASE: energy_new > energy_old

     new trust radius        =       0.0000000000 bohr


     bfgs converged in   4 scf cycles and   1 bfgs steps

     End of BFGS geometry calculation

     Final energy            =   -1182.1383466357 ryd

     Saving the approximate inverse hessian


CELL_PARAMETERS (alat)
   1.000000000   0.000000000   0.000000000
   0.000000000   1.000000000   0.000000000
   0.000000000   0.000000000   5.201000000

ATOMIC_POSITIONS (crystal)
O        0.500000000   0.000000000   0.780390000
O        0.000000000   0.500000000   0.780390000
Ti       0.500000000   0.500000000   0.793680000
O        0.500000000   0.500000000   0.682990000
Pb       0.000000000   0.000000000   0.700000000
O        0.500000000   0.000000000   0.580390000
O        0.000000000   0.500000000   0.580390000
Ti       0.500000000   0.500000000   0.593680000
O        0.500000000   0.500000000   0.482990000
Pb       0.000000000   0.000000000   0.500000000
O        0.500000000   0.000000000   0.380390000
O        0.000000000   0.500000000   0.380390000
Ti       0.500000000   0.500000000   0.393680000
O        0.500000000   0.500000000   0.282990000
Pb       0.000000000   0.000000000   0.300000000
O        0.500000000   0.000000000   0.180390000
O        0.000000000   0.500000000   0.180390000
Ti       0.500000000   0.500000000   0.193680000



     Writing file te-pb.slab.sav for program phonon

     PWSCF        :     1h 7m CPU time



From liyanpcl at yahoo.com.cn  Mon Nov 21 03:41:57 2005
From: liyanpcl at yahoo.com.cn (li yan)
Date: Mon, 21 Nov 2005 10:41:57 +0800 (CST)
Subject: [Pw_forum] about the cvs
In-Reply-To: <20051116111309.36853.qmail@web15601.mail.cnb.yahoo.com>
Message-ID: <20051121024157.89956.qmail@web15608.mail.cnb.yahoo.com>


    Dear all,
    At first, i will give my gratitude to anyone who helped me.
    I am trying to study how to calculate the Raman intensities and have spent much time on the source codes (version 2.1.5), but Mr Paolo said that the corrected  source codes about Raman is not on the pwscf's website but on the cvs. In our university, i can only log on the educational web, that is to say, i cannot log on   foreign websites at my own will. 
    So would you please download the source codes about Raman and mail them to me?.  I would be thankful for any help!
    
   best regards
     Yan Li



		
---------------------------------
 ????G???????????????????
 ?????D?????????  
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From marzari at MIT.EDU  Mon Nov 21 03:49:46 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sun, 20 Nov 2005 21:49:46 -0500
Subject: [Pw_forum] about the cvs
In-Reply-To: <20051121024157.89956.qmail@web15608.mail.cnb.yahoo.com>
References: <20051121024157.89956.qmail@web15608.mail.cnb.yahoo.com>
Message-ID: <438135CA.9000005@mit.edu>


Dear Yan Li,

have a look first at the newly released version 3.0, that is on the web
site.

			nicola


li yan wrote:

> 
> Dear all,
>   At first, i will give my gratitude to anyone who helped me.
>   I am trying to study how to calculate the Raman intensities and have 
> spent much time on the source codes (version 2.1.5), but Mr 
> Paolo said that the corrected  source codes about Raman is not on the 
> pwscf's website but on the cvs. In our university, i can only log on the 
> educational web, that is to say, i cannot log on   foreign websites at 
> my own will.
>   So would you please download the source codes about Raman and 
> mail them to me?.  I would be thankful for any help!
>   
>  best regards
>    Yan Li
> 
> ------------------------------------------------------------------------
> ????G??????????????????? <http://cn.mail.yahoo.com>
> ?????D????????? <http://cn.zs.yahoo.com>

-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From sareh_zaree at yahoo.com  Mon Nov 21 14:22:03 2005
From: sareh_zaree at yahoo.com (sareh zarei)
Date: Mon, 21 Nov 2005 13:22:03 +0000 (GMT)
Subject: [Pw_forum] mag-question
Message-ID: <20051121132203.78530.qmail@web31002.mail.mud.yahoo.com>

hello
how can I calculate The local magnetic moment in PWscf
?
Thanks for your reply


Send instant messages to your online friends http://uk.messenger.yahoo.com 


From proffess at yandex.ru  Mon Nov 21 15:26:47 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Mon, 21 Nov 2005 17:26:47 +0300 (MSK)
Subject: [Pw_forum] Error from coset
Message-ID: <4381D927.000002.17584@camay.yandex.ru>

Dear PWscf authors and users,

My calculation was failed immediatly after start with the next error message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         2
     from coset : error #         0
     The order of the group is not a multiple of that of the subgroup
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

What does it mean? I looked at my input file and did not see any strange things. What causes this error?

 Thanks in advance,
   Sergey


From giannozz at nest.sns.it  Mon Nov 21 18:15:44 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 21 Nov 2005 18:15:44 +0100
Subject: [Pw_forum] Error from coset
In-Reply-To: <4381D927.000002.17584@camay.yandex.ru>
References: <4381D927.000002.17584@camay.yandex.ru>
Message-ID: <200511211815.44496.giannozz@nest.sns.it>

On Monday 21 November 2005 15:26, Sergey Lisenkov wrote:

>      task #         2
>      from coset : error #         0
>      The order of the group is not a multiple of that of the subgroup

> What does it mean? I looked at my input file and did not see any 
> strange things. What causes this error?

please provide more info: at least the version of the code you
are running, the input data that produces the error, whether
it hapens in serial or parallel or both, ...

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From cbarreteau at cea.fr  Tue Nov 22 09:35:29 2005
From: cbarreteau at cea.fr (Cyrille Barreteau)
Date: Tue, 22 Nov 2005 09:35:29 +0100 (CET)
Subject: [Pw_forum] undefined symbol: f_powii
In-Reply-To: <200511141838.02454.giannozz@nest.sns.it>
References: <4377A1C9.000004.12645@soapbox.yandex.ru>
    <200511141838.02454.giannozz@nest.sns.it>
Message-ID: <46357.132.166.17.128.1132648529.squirrel@dsm-mail>

Dear pwscf users and developpers,

I am trying to run the the new espresso version 3.0
and I systematically get the following error when
sending a job (first example):

running the scf calculation for
Si.../usr/local/stow/espresso-3.0/bin/pw.x: symbol lookup error:
/usr/local/stow/espresso-3.0/bin/pw.x: undefined symbol: f_powii

any idea of what is the problem here?

  thanks in advance

    Cyrille

-- 
==================================================================
Cyrille Barreteau  | phone : +33 (0)1 69 08 29 51
CEA Saclay         | fax   : +33 (0)1 69 08 84 46
DSM/DRECAM/SPCSI   | email : cyrille.barreteau at cea.fr
Batiment 462       |
91191 Gif sur Yvette Cedex  FRANCE
           ~~~~~~~~~~~~~~~~~~~~~~~~
http://www-drecam.cea.fr/spcsi/index.php
http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html
http://www-drecam.cea.fr/Phocea/Membres/Cours/index.php
==================================================================



From giannozz at nest.sns.it  Tue Nov 22 09:58:04 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 22 Nov 2005 09:58:04 +0100
Subject: [Pw_forum] undefined symbol: f_powii
In-Reply-To: <46357.132.166.17.128.1132648529.squirrel@dsm-mail>
References: <4377A1C9.000004.12645@soapbox.yandex.ru> <200511141838.02454.giannozz@nest.sns.it> <46357.132.166.17.128.1132648529.squirrel@dsm-mail>
Message-ID: <200511220958.05013.giannozz@nest.sns.it>

On Tuesday 22 November 2005 09:35, Cyrille Barreteau wrote:

> /usr/local/stow/espresso-3.0/bin/pw.x: symbol lookup error:
> /usr/local/stow/espresso-3.0/bin/pw.x: undefined symbol: f_powii
>
> any idea of what is the problem here?

if you get this only at run time and not during compilation, you 
have a problem with shared libraries. It is nothing related to the 
code.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From cbarreteau at cea.fr  Tue Nov 22 10:17:47 2005
From: cbarreteau at cea.fr (Cyrille Barreteau)
Date: Tue, 22 Nov 2005 10:17:47 +0100 (CET)
Subject: [Pw_forum] undefined symbol: f_powii
In-Reply-To: <200511220958.05013.giannozz@nest.sns.it>
References: <4377A1C9.000004.12645@soapbox.yandex.ru>
    <200511141838.02454.giannozz@nest.sns.it>
    <46357.132.166.17.128.1132648529.squirrel@dsm-mail>
    <200511220958.05013.giannozz@nest.sns.it>
Message-ID: <46717.132.166.17.128.1132651067.squirrel@dsm-mail>

Thank you Paolo,

You were right.. There was a problem in my LD_LIBRARY_PATH
defined by default in etc/bashrc.
Now it works.

   cyrille



On Mar 22 novembre 2005 9:58, Paolo Giannozzi a ?crit :
> On Tuesday 22 November 2005 09:35, Cyrille Barreteau wrote:
>
>> /usr/local/stow/espresso-3.0/bin/pw.x: symbol lookup error:
>> /usr/local/stow/espresso-3.0/bin/pw.x: undefined symbol: f_powii
>>
>> any idea of what is the problem here?
>
> if you get this only at run time and not during compilation, you
> have a problem with shared libraries. It is nothing related to the
> code.
>
> Paolo
>
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From hqzhou at nju.edu.cn  Tue Nov 22 12:19:18 2005
From: hqzhou at nju.edu.cn (Huiqun Zhou)
Date: Tue, 22 Nov 2005 19:19:18 +0800
Subject: [Pw_forum] Problem of compiling espresso 3.0 on AMD opteron cluster
Message-ID: <00b801c5ef56$9c52b8a0$1d00a8c0@solarflare>

Dear list-users,

I just downloaded espresso 3.0 and builded and run on Intel Xeon cluster very well.
But when I tried to compile it on my AMD opteron cluster, I got error below:

mpiifort -O3 -tpp7 -axP -unroll -pc64 -r8 -assume byterecl -nomodule -fpp -D__LINUX64 -D__INTEL -D__FFTW -D__MPI -D__PARA -I../include -I/usr/local/include -I. -I../Modules -I../PW -I../PH -I../iotk/src -c iotk_attr+COMPLEX1_0.f90
iotk_config.h(73): #error:  unknown Linux64 compiler, please add to iotk_config.h

iotk_config.h(73): #error:  unknown Linux64 compiler, please add to iotk_config.h

make[2]: *** [iotk_attr+COMPLEX1_0.o] Error 2
make[2]: Leaving directory `/home/hqzhou/espresso-3.0/iotk/src'
make[1]: *** [libiotk.a] Error 2
make[1]: Leaving directory `/home/hqzhou/espresso-3.0/iotk'
make: *** [libiotk] Error 2

I'm using Intel FORTRAN 9.0, Intel C/C++ 9.0 and Intel MKL 8.0.

Does anyone see the error too? It looks like that the option -D__INTEL was ignored.

Please help and thanks in advance.


Huiqun Zhou
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From giannozz at nest.sns.it  Tue Nov 22 13:46:59 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 22 Nov 2005 13:46:59 +0100
Subject: [Pw_forum] Error from coset
In-Reply-To: <4381D927.000002.17584@camay.yandex.ru>
References: <4381D927.000002.17584@camay.yandex.ru>
Message-ID: <200511221346.59091.giannozz@nest.sns.it>

On Monday 21 November 2005 15:26, Sergey Lisenkov wrote:

>      from coset : error #         0
>      The order of the group is not a multiple of that of the subgroup
>
> What does it mean?

it means that the symmetry group of your system is not a group. 
The algorithm that finds the point group symmetries of the crystal
uses a threshold to decide whether the symmetry is there or not.
Apparently you found a set of coordinates and of lattice vectors 
for which seven candidate symmetry operations pass the test, the 
eight (inversion) fails.

Possible options:
- disable fractionary translations (set fractional_translations = .false.
  in PW/sgam_at.f90): the six operations in addition to identity have
  nonzero fractionary translations
- change the threshold (accep in PW/eqvect.f90)
- use option 'nosym' to disable symmetry (read carefully what it does)
- change a little bit atomic positions so as to break symmetry for good
- best of all: find a better algorithm to determine the symmetry ...

By the way: what should be the symmetry of this system?

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From g.ballabio at cineca.it  Tue Nov 22 14:32:58 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Tue, 22 Nov 2005 14:32:58 +0100 (MET)
Subject: [Pw_forum] Problem of compiling espresso 3.0 on AMD opteron
 cluster
In-Reply-To: <00b801c5ef56$9c52b8a0$1d00a8c0@solarflare> (from
	hqzhou@nju.edu.cn on Tue Nov 22 12:19:18 2005)
References: <00b801c5ef56$9c52b8a0$1d00a8c0@solarflare>
Message-ID: <1132666376l.16842l.0l@nb-ballabio.cineca.it>

On 11/22/2005 12:19:18 PM, Huiqun Zhou wrote:
> iotk_config.h(73): #error:  unknown Linux64 compiler, please add to
> iotk_config.h

I've seen that error too, it's a bug of an older release of Intel  
compilers 9.0. Upgrade the compiler to the newest version.

Gerardo



From proffess at yandex.ru  Tue Nov 22 15:54:44 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Tue, 22 Nov 2005 17:54:44 +0300 (MSK)
Subject: [Pw_forum] Error from coset
In-Reply-To: <200511221346.59091.giannozz@nest.sns.it>
References: <4381D927.000002.17584@camay.yandex.ru> <200511221346.59091.giannozz@nest.sns.it>
Message-ID: <43833134.000002.24508@tide.yandex.ru>

Dear Paolo,

 Thank you very much for the reply. The symmetry of this system is "Symmetries : space group Pn m a (# 62); Bravais oP (primitive ortho.)". Both VASP and ABINIT were able to recognize the symmetry. I am a little bit surprized that PWscf didn't. I will check again my input file and your hints.

 Thanks in advance,
   Sergey


From ejl7240 at chemail.tamu.edu  Tue Nov 22 16:44:08 2005
From: ejl7240 at chemail.tamu.edu (Eduardo J. Lamas)
Date: Tue, 22 Nov 2005 09:44:08 -0600
Subject: [Pw_forum] Problem of compiling espresso 3.0 on AMD opteron cluster
In-Reply-To: <00b801c5ef56$9c52b8a0$1d00a8c0@solarflare>
Message-ID: <008201c5ef7b$93754840$0ee35ba5@ch0316>

Hi I had the same problem what it worked for me was to delete all except the
definitions that
were really needed. That is is leave only the #defines for your platform and
delete everything else.
Hope that helps,
 
Eduardo

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From naromero at gmail.com  Tue Nov 22 17:13:28 2005
From: naromero at gmail.com (Nichols A. Romero)
Date: Tue, 22 Nov 2005 11:13:28 -0500
Subject: [Pw_forum] cp with metals
Message-ID: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>

Hi,

How does the Car-Parinello MD code in the ESPRESSO package handle
metallic cases? Does it implement the method by Blochl et. al PRB 45,
9413 (1992).

Bests,
--
Dr. Nichols A. Romero, PhD.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)


From ceresoli at sissa.it  Tue Nov 22 17:21:52 2005
From: ceresoli at sissa.it (Davide Ceresoli)
Date: Tue, 22 Nov 2005 17:21:52 +0100
Subject: [Pw_forum] cp with metals
In-Reply-To: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
Message-ID: <438345A0.5050205@sissa.it>

Nichols A. Romero wrote:
> Hi,
> 
> How does the Car-Parinello MD code in the ESPRESSO package handle
> metallic cases? Does it implement the method by Blochl et. al PRB 45,
> 9413 (1992).
> 
Yes, in namelist &electrons:
     electron_temperature = 'nose' or 'rescaling'

Best,
     Davide






From marzari at MIT.EDU  Tue Nov 22 17:42:07 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 22 Nov 2005 11:42:07 -0500
Subject: [Pw_forum] cp with metals
In-Reply-To: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
Message-ID: <43834A5F.7030602@mit.edu>


Dear Nicholas,

the formulation you mention is the one of an elecronic thermostat.

In the recently developed version 3.0 of Espresso, the CP code
can also do Born-Oppenheimer moelcular dynamics with variable
occupations (we have a 1997 PRL on that).

It probably needs a few more weeks of testing to make sure
everything is ironed out, but that would be the first choice to
deal with system that are really metallic (the electronic thermostat
helps only if the loss of adiabiticity is small).

Best,

				niocla


Nichols A. Romero wrote:

> Hi,
> 
> How does the Car-Parinello MD code in the ESPRESSO package handle
> metallic cases? Does it implement the method by Blochl et. al PRB 45,
> 9413 (1992).
> 
> Bests,
> --
> Dr. Nichols A. Romero, PhD.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From marzari at MIT.EDU  Tue Nov 22 17:42:34 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 22 Nov 2005 11:42:34 -0500
Subject: [Pw_forum] cp with metals
In-Reply-To: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
Message-ID: <43834A7A.8040806@mit.edu>


Dear Nicholas,

the formulation you mention is the one of an elecronic thermostat.

In the recently developed version 3.0 of Espresso, the CP code
can also do Born-Oppenheimer moelcular dynamics with variable
occupations (we have a 1997 PRL on that).

It probably needs a few more weeks of testing to make sure
everything is ironed out, but that would be the first choice to
deal with system that are really metallic (the electronic thermostat
helps only if the loss of adiabiticity is small).

Best,

				nicola


Nichols A. Romero wrote:

> Hi,
> 
> How does the Car-Parinello MD code in the ESPRESSO package handle
> metallic cases? Does it implement the method by Blochl et. al PRB 45,
> 9413 (1992).
> 
> Bests,
> --
> Dr. Nichols A. Romero, PhD.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From naromero at gmail.com  Tue Nov 22 18:10:39 2005
From: naromero at gmail.com (Nichols A. Romero)
Date: Tue, 22 Nov 2005 12:10:39 -0500
Subject: [Pw_forum] cp with metals
In-Reply-To: <43834A5F.7030602@mit.edu>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
	 <43834A5F.7030602@mit.edu>
Message-ID: <6ac064b60511220910j1959f6c3mb20253bd8939aecd@mail.gmail.com>

Nicola,

As far as I can tell, Born-Oppenheimer MD is not present in the
publicly available version of the CP code in ESPRESS0 3.0. You must be
speaking of some developmental version od ESPRESSO?

I'm interested in doing a variable-cell constant-temperature
calculation at a target pressure, i.e. NPT ensemble... I assuming this
is possible with CP code?

Bests,
On 11/22/05, Nicola Marzari <marzari at mit.edu> wrote:
>
>
> Dear Nicholas,
>
> the formulation you mention is the one of an elecronic thermostat.
>
> In the recently developed version 3.0 of Espresso, the CP code
> can also do Born-Oppenheimer moelcular dynamics with variable
> occupations (we have a 1997 PRL on that).
>
> It probably needs a few more weeks of testing to make sure
> everything is ironed out, but that would be the first choice to
> deal with system that are really metallic (the electronic thermostat
> helps only if the loss of adiabiticity is small).
>
> Best,
>
>                                niocla
>
>
> Nichols A. Romero wrote:
>
> > Hi,
> >
> > How does the Car-Parinello MD code in the ESPRESSO package handle
> > metallic cases? Does it implement the method by Blochl et. al PRB 45,
> > 9413 (1992).
> >
> > Bests,
> > --
> > Dr. Nichols A. Romero, PhD.
> > 1613 Denise Dr. Apt. D
> > Forest Hill, MD 21050
> > 443-567-8328 (C)
> > 410-306-0709 (O)
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


--
Dr. Nichols A. Romero, PhD.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)


From sbraccia at sissa.it  Tue Nov 22 20:30:43 2005
From: sbraccia at sissa.it (carlo sbraccia)
Date: Tue, 22 Nov 2005 14:30:43 -0500
Subject: [Pw_forum] cp with metals
In-Reply-To: <43834A5F.7030602@mit.edu>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com> <43834A5F.7030602@mit.edu>
Message-ID: <438371E3.9050601@sissa.it>

Dear Nicola,

> In the recently developed version 3.0 of Espresso, the CP code
> can also do Born-Oppenheimer moelcular dynamics with variable
> occupations (we have a 1997 PRL on that).
> 
> It probably needs a few more weeks of testing to make sure
> everything is ironed out, but that would be the first choice to
> deal with system that are really metallic (the electronic thermostat
> helps only if the loss of adiabiticity is small).

what is the advantage of this approach with respect to the standard 
scf+smearing that is implemented in PWscf ?

carlo


From marzari at MIT.EDU  Tue Nov 22 20:58:23 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 22 Nov 2005 14:58:23 -0500
Subject: [Pw_forum] cp with metals
In-Reply-To: <438371E3.9050601@sissa.it>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com> <43834A5F.7030602@mit.edu> <438371E3.9050601@sissa.it>
Message-ID: <4383785F.3000508@mit.edu>

Ciao Carlo,

eDFT is a fully variational formulation - that is, it
guarantees that at every step the free energy functional
always goes down, so the code is formally bound to converge
under any circumstance. This is particularly important as
the size of your system grows. Mixing schemes can be very good
at brinign you to selfconsistency, but they are not self-consistently
variational (e.g. they can minimze the energy at fixed hamiltonian,
but when you update the charge density, and the hamiltonian, you
are not guaranteed that your energy has decreased. Again, this becomes
much more of an issue in metals, especially large systems, or in
small molecules with a lot of level crossings - i.e. when the fraction
of states that change their occupation is a significant contribution to
the total charge density).

To answer Nicholas question - everything is in 3.0: example29
of the current public distribution. Keep in mind that, being this the
first espresso release, it still needs a lot of use and testing to iron
out the code.

But the algorithm has been used extensively (admittedly, by 2 or 3
people) for many years in a different code, and it is exceedingly
robust (again, if implemented correctly).

Best,

			nicola



carlo sbraccia wrote:

> Dear Nicola,
> 
>> In the recently developed version 3.0 of Espresso, the CP code
>> can also do Born-Oppenheimer moelcular dynamics with variable
>> occupations (we have a 1997 PRL on that).
>>
>> It probably needs a few more weeks of testing to make sure
>> everything is ironed out, but that would be the first choice to
>> deal with system that are really metallic (the electronic thermostat
>> helps only if the loss of adiabiticity is small).
> 
> 
> what is the advantage of this approach with respect to the standard 
> scf+smearing that is implemented in PWscf ?
> 
> carlo
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From proffess at yandex.ru  Wed Nov 23 01:16:42 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Wed, 23 Nov 2005 03:16:42 +0300 (MSK)
Subject: [Pw_forum] Error from coset
In-Reply-To: <200511221346.59091.giannozz@nest.sns.it>
References: <4381D927.000002.17584@camay.yandex.ru> <200511221346.59091.giannozz@nest.sns.it>
Message-ID: <4383B4EA.000002.22850@colgate.yandex.ru>

Dear Paolo,

 I did a mistake when converted the coordinates from crystal coordinates (VASP format) to in angstrom (pwscf format). Now everything works and 8 symmetry operations is recognized. It was my fault - sorry for posting of the message.

 Thanks in advance,
   Best wishes,
     Sergey


From giannozz at nest.sns.it  Wed Nov 23 10:03:01 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 23 Nov 2005 10:03:01 +0100
Subject: [Pw_forum] Error from coset
In-Reply-To: <4383B4EA.000002.22850@colgate.yandex.ru>
References: <4381D927.000002.17584@camay.yandex.ru> <200511221346.59091.giannozz@nest.sns.it> <4383B4EA.000002.22850@colgate.yandex.ru>
Message-ID: <200511231003.01089.giannozz@nest.sns.it>

On Wednesday 23 November 2005 01:16, Sergey Lisenkov wrote:

>  I did a mistake when converted the coordinates from crystal 
>  coordinates (VASP format) to in angstrom (pwscf format)

you can supply atomic positions in crystal coordinates. No warranty
that the crystal axis we use are the same of vasp, though, but in
the case of simple orthorhombic, the choice of the axis is obvious

> Now everything works and 8 symmetry operations is recognized.
> It was my fault

only in part: the code should find the symmetry for any atomic 
configuration. If however you are close to a symmetric state but 
not really there, strange things may happen

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From proffess at yandex.ru  Wed Nov 23 16:38:33 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Wed, 23 Nov 2005 18:38:33 +0300 (MSK)
Subject: [Pw_forum] Error from coset
In-Reply-To: <200511231003.01089.giannozz@nest.sns.it>
References: <4381D927.000002.17584@camay.yandex.ru> <200511221346.59091.giannozz@nest.sns.it> <4383B4EA.000002.22850@colgate.yandex.ru> <200511231003.01089.giannozz@nest.sns.it>
Message-ID: <43848CF9.000001.03127@pantene.yandex.ru>

Dear Paolo,

>you can supply atomic positions in crystal coordinates. 

That is I actually did.

>No warranty
>that the crystal axis we use are the same of vasp, though, but in
>the case of simple orthorhombic, the choice of the axis is obvious

Yes, you are right. The settings of rhombohedral unit cell in VASP are different in PWscf, so I must use ibrav 0 and CELL_PARAMETERS.

Thanks,
  Sergey


From jasonsun98 at hotmail.com  Wed Nov 23 16:55:33 2005
From: jasonsun98 at hotmail.com (sun jason)
Date: Wed, 23 Nov 2005 15:55:33 +0000
Subject: [Pw_forum] about -npool
In-Reply-To: <20051123063508.4308.35144.Mailman@democritos.sissa.it>
Message-ID: <BAY107-F13D49DF80AE2C306B23600DF550@phx.gbl>

Dear all,

I got a strange thing. I compiled espresso-3.0, I want to use k-point 
parallel to rise the speed. all the examples can run with or without 
"-npool" in the command line.

when I deal with my own system. pw.x can run with "-npool ",  but ph.x can 
only run without " -npool ", when I use it, the program will stop and 
display 
-----------------------
MPI Abort by user Aborting program !
Aborting program!
-----------------------
the CRASH message said 
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 
     task #         7
     from davcio : error #        23
     i/o error in davcio
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


--------------
what's wrong? 

any suggestion would be very appreciated.

best,
============================================== 
Jian SUN 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China 
==============================================




From konstantin_kudin at yahoo.com  Wed Nov 23 17:51:42 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Wed, 23 Nov 2005 08:51:42 -0800 (PST)
Subject: [Pw_forum] cp with metals
In-Reply-To: <438345A0.5050205@sissa.it>
Message-ID: <20051123165142.61986.qmail@web52014.mail.yahoo.com>

 Hi all,

 I'd like to point out that electronic thermostats is a pretty
dangeorous thing to use for any production calculations unless one
really knows what is going on there.

 The main issue is that there is usually some "natural" fictitious
kinetic energy that electrons gain from the ionic motion ("drag"). One
could easily quantify how much of the fictitious energy comes from this
drag by doing a CP run, then a couple of CG (same as BO) steps, and
then going back to CP. The fictitious electronic energy at the last CP
restart will be purely due to the drag effect.

 The thermostat on electrons will either try to overexcite the
otherwise "cold" electrons, or, will try to take them down to an
unnaturally cold state where their fictitious kinetic energy is even
below what would be just due pure drag. Neither of this is good.

 I think the only workable regime with an electronic thermostat is a
mild overexcitation of the electrons, however, to do this one will need
to know rather precisely what is the fictititious kinetic energy due to
the drag.

 Kostya


--- Davide Ceresoli <ceresoli at sissa.it> wrote:

> Nichols A. Romero wrote:
> > Hi,
> > 
> > How does the Car-Parinello MD code in the ESPRESSO package handle
> > metallic cases? Does it implement the method by Blochl et. al PRB
> 45,
> > 9413 (1992).
> > 
> Yes, in namelist &electrons:
>      electron_temperature = 'nose' or 'rescaling'
> 
> Best,
>      Davide



		
__________________________________ 
Yahoo! FareChase: Search multiple travel sites in one click.
http://farechase.yahoo.com


From ylin at shell.cas.usf.edu  Wed Nov 23 22:48:09 2005
From: ylin at shell.cas.usf.edu (You Lin)
Date: Wed, 23 Nov 2005 16:48:09 -0500 (EST)
Subject: [Pw_forum] Help about vc-relax
Message-ID: <Pine.LNX.4.58.0511231640440.12338@shell.cas.usf.edu>

To whom it may concern:

I'm trying to do a variable cell relaxation.
There's no example that I can follow directly, therefore, I have to read 
the document to make a sample input file for Si-fcc structure.
The code stops at the second step. The input and output files are listed 
below. The error message gives no hint. What did I do wrong?

--------------------- Start here -----------------------------
#!/bin/sh
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to calculate the total energy 
and"
$ECHO "the band structure of four simple systems: Si, Al, Cu, Ni."

# set the needed environment variables 
. ../environment_variables

rm -rf $EXAMPLE_DIR/results
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Si.vbc.UPF Al.vbc.UPF Cu.pz-d-rrkjus.UPF NiUS.RRKJ3.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done" 

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO

ecut=18.
#UPF=SiPBE_nc.UPF
#UPF=Si.vbc.UPF
#UPF=Si.pbe-n-van.UPF
#UPF=Si.pw91-n-van.UPF
#UPF=Si.pbe-rrkj.UPF
UPF=Si.pz-vbc.UPF
    
for diago in david ; do
#for celldm in 6.08 6.18 6.28 6.38 6.48 6.58 6.68 6.78 6.88 ; do
for celldm in 09.80 ; do

    # clean TMP_DIR
    $ECHO "  cleaning $TMP_DIR...\c"
    rm -rf $TMP_DIR/*
    $ECHO " done"

    # self-consistent calculation
    cat > si.scf.$diago.in << EOF
 &control
    calculation = 'vc-relax'
    restart_mode='from_scratch',
    prefix='silicon',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=  0, celldm(1) =$celldm, nat=  2, ntyp= 1,
    ecutwfc =$ecut, 
 /
 &electrons
    diagonalization='$diago'
    mixing_mode = 'plain'
    mixing_beta = 0.7 
    conv_thr =  1.0d-8
 /
 &ions
     upscale=10
 /
 &cell
    cell_dynamics='damp-pr'
    press=0.
    wmass=10.
 /
ATOMIC_SPECIES
 Si  28.086  $UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00 
 Si 0.25 0.25 0.25 
CELL_PARAMETERS
                -0.500000  0.000000  0.500000 
                 0.000000  0.500000  0.500000  
                -0.500000  0.500000  0.000000
K_POINTS
  10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00
EOF
    $ECHO "  running the scf calculation for Si...\c"
    $PW_COMMAND < si.scf.$diago.in > si.scf.$diago.$celldm.out
    $ECHO " done"

done
done

$ECHO
$ECHO "$EXAMPLE_DIR : done"
--------------------- End here -----------------------------

The result file is:

--------------------- Start here -----------------------------

     Program PWSCF     v.3.0    starts ...
     Today is 23Nov2005 at 16: 7:42 

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
     from setup : info #        -1
     Dynamics, you should have no symmetries


     bravais-lattice index     =            0
     lattice parameter (a_0)   =       9.8000  a.u.
     unit-cell volume          =     235.2980 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     nstep                     =           50

     celldm(1)=   9.800000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.500000  0.000000  0.500000 )  
               a(2) = (  0.000000  0.500000  0.500000 )  
               a(3) = ( -0.500000  0.500000  0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PSEUDO 1 is Si         zval =  4.0   lmax= 1   lloc= 0
     (in numerical form:   431 grid points, xmin =  0.00, dx = 0.0000)

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

      cell mass =  10.00000 AMU 

     48 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Si  tau(  1) = (   0.0000000   0.0000000   0.0000000  
)
         2           Si  tau(  2) = (   0.2500000   0.2500000   0.2500000  
)
     number of k points=   10
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.1250000   0.1250000), wk =   
0.0625000
        k(    2) = (   0.1250000   0.1250000   0.3750000), wk =   
0.1875000
        k(    3) = (   0.1250000   0.1250000   0.6250000), wk =   
0.1875000
        k(    4) = (   0.1250000   0.1250000   0.8750000), wk =   
0.1875000
        k(    5) = (   0.1250000   0.3750000   0.3750000), wk =   
0.1875000
        k(    6) = (   0.1250000   0.3750000   0.6250000), wk =   
0.3750000
        k(    7) = (   0.1250000   0.3750000   0.8750000), wk =   
0.3750000
        k(    8) = (   0.1250000   0.6250000   0.6250000), wk =   
0.1875000
        k(    9) = (   0.3750000   0.3750000   0.3750000), wk =   
0.0625000
        k(   10) = (   0.3750000   0.3750000   0.6250000), wk =   
0.1875000

     G cutoff =  175.1560  (   2421 G-vectors)     FFT grid: ( 20, 20, 20)

     nbndx  =    16  nbnd   =     4  natomwfc =     8  npwx   =     310
     nelec  =   8.00  nkb   =     8  ngl    =    2421

     Initial potential from superposition of free atoms

     starting charge    7.99901, renormalised to    8.00000
     Starting wfc are atomic

     total cpu time spent up to now is      0.26 secs

     Self-consistent Calculation

     iteration #  1     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.49E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.58 secs

     total energy              =   -15.82522609 ryd
     estimated scf accuracy    <     0.07514793 ryd

     iteration #  2     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.39E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is      0.72 secs

     total energy              =   -15.82983341 ryd
     estimated scf accuracy    <     0.00214100 ryd

     iteration #  3     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-05,  avg # of iterations =  2.3

     total cpu time spent up to now is      0.89 secs

     total energy              =   -15.83038757 ryd
     estimated scf accuracy    <     0.00007807 ryd

     iteration #  4     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.76E-07,  avg # of iterations =  1.9

     total cpu time spent up to now is      1.07 secs

     total energy              =   -15.83040504 ryd
     estimated scf accuracy    <     0.00000597 ryd

     iteration #  5     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.46E-08,  avg # of iterations =  1.8

     total cpu time spent up to now is      1.23 secs

     total energy              =   -15.83040678 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  6     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-10,  avg # of iterations =  2.4

     total cpu time spent up to now is      1.42 secs

     End of self-consistent calculation

!    total energy              =   -15.83040721 ryd
     estimated scf accuracy    <        4.6E-09 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   2 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=  
134.49
   0.00091422   0.00000000   0.00000000        134.49      0.00      0.00
   0.00000000   0.00091422   0.00000000          0.00    134.49      0.00
   0.00000000   0.00000000   0.00091422          0.00      0.00    134.49


     Parrinello-Rahman Damped Cell-Dynamics Minimization
     convergence thresholds: EPSE = 0.10E-03  EPSF = 0.10E-02  EPSP = 
0.50E+00

     Entering Dynamics;  it =     1   time =  0.00000 pico-seconds

  new lattice vectors (alat unit) :
  -0.500065538  -0.000065538   0.500065538
   0.000065538   0.500065538   0.500065538
  -0.500065538   0.500065538  -0.000065538
  new unit-cell volume =    235.4368 (a.u.)^3
  new positions in cryst coord
Si       0.000000000   0.000000000   0.000000000
Si      -0.250000000   0.750000000  -0.250000000
  new positions in cart coord (alat unit)
Si       0.000000000   0.000000000   0.000000000
Si       0.250081922   0.250049153   0.250049153

     Ekin =     0.00000000 Ryd   T =    0.0 K  Etot =   -15.83040721

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from checkallsym : error #         2
     not orthogonal operation
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
--------------------- End here -----------------------------





________________________________________

You Lin

Department of Physics
University of South Florida
4202 East Fowler Avenue
Tampa, FL 33620
________________________________________

Tel: (813)396-9220 [Office]

Homepage: http://shell.cas.usf.edu/~ylin
________________________________________



From jaita at jncasr.ac.in  Thu Nov 24 05:42:13 2005
From: jaita at jncasr.ac.in (Jaita Paul)
Date: Thu, 24 Nov 2005 10:12:13 +0530 (IST)
Subject: [Pw_forum] running in parallel
In-Reply-To: 
     <Pine.LNX.4.44.0506240838250.9842-100000@yello.theochem.ruhr-uni-bochu
     m.de>
References: <42840.202.41.111.151.1119589638.squirrel@202.41.111.151>
    <Pine.LNX.4.44.0506240838250.9842-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <33362.202.41.111.151.1132807333.squirrel@202.41.111.151>

hi.

when i try to run my job (pw.x) in parallel, the job gets killed with the
followin error msg:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
rank 3 in job 6  compute-0-8.local_49197   caused collective abort of all
ranks
  exit status of rank 3: return code 0


The input file is:

#!/bin/sh
#$ -S /bin/sh
#$ -cwd
#$ -o stdout
#$ -e stderr
#$ -pe mpich 4
cd /home/jaita-data/espresso/espresso-2.1.5/test
/home/jaita/mpich2/bin/mpdrun -hf hostfile -n 4 ../bin/pw.x  -input
x_s5v3_12X3X1.rx.inp > x_s5v3_12X3X1.rx.out

my system is a 20 processor Xeon cluster(memory 20GB and OS is Red hat linux
3.0).

thanks in advance.
jaita.







From giannozz at nest.sns.it  Thu Nov 24 10:12:25 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 24 Nov 2005 10:12:25 +0100
Subject: [Pw_forum] about -npool
In-Reply-To: <BAY107-F13D49DF80AE2C306B23600DF550@phx.gbl>
References: <BAY107-F13D49DF80AE2C306B23600DF550@phx.gbl>
Message-ID: <200511241012.25664.giannozz@nest.sns.it>

On Wednesday 23 November 2005 16:55, sun jason wrote:

> I compiled espresso-3.0, I want to use k-point parallel to rise the 
> speed. all the examples can run with or without "-npool" in the
> command line. [...]. pw.x can run with "-npool ",  but ph.x can 
> only run without " -npool ", when I use it, the program will stop

it works for me. Check where you are writing temporary files.
Does it happen with previous versions of the code or only with this?  
P.
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Thu Nov 24 10:15:36 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 24 Nov 2005 10:15:36 +0100
Subject: [Pw_forum] running in parallel
In-Reply-To: <33362.202.41.111.151.1132807333.squirrel@202.41.111.151>
References: <42840.202.41.111.151.1119589638.squirrel@202.41.111.151> <Pine.LNX.4.44.0506240838250.9842-100000@yello.theochem.ruhr-uni-bochum.de> <33362.202.41.111.151.1132807333.squirrel@202.41.111.151>
Message-ID: <200511241015.36092.giannozz@nest.sns.it>

On Thursday 24 November 2005 05:42, Jaita Paul wrote:

> when i try to run my job (pw.x) in parallel, the job gets killed with the
> followin error msg:

>      from davcio : error #        10 
>      i/o error in davcio

see preceding message: check where you are writing temporary files.
There is a rather lenghty discussion in the user's guide about 
problems in parallel runs

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From ustunel at sissa.it  Thu Nov 24 17:19:54 2005
From: ustunel at sissa.it (Hande Ustunel)
Date: Thu, 24 Nov 2005 17:19:54 +0100 (CET)
Subject: [Pw_forum] too many test configurations
In-Reply-To: <4383785F.3000508@mit.edu>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com>
 <43834A5F.7030602@mit.edu> <438371E3.9050601@sissa.it> <4383785F.3000508@mit.edu>
Message-ID: <Pine.LNX.4.61.0511241709020.31432@shannon-01.sissa.it>

Dear list members,

I was wondering if there's anyone who could tell me why in the
pseudopotential generation code, if iswitch=3 -- that is to say when I want
to run an ae calculation, generate and test the pseudopotential all at the
same time -- only one test configuration is allowed for each run.

Here's the segment of code in .../atomic/ld1_readin.f90 that seems to do
it:

"
if (iswitch == 3 .and. nconf > 1) &
       call errore('ld1_readin','too many test configurations',1)
"

I appreciate your help.
Best wishes,
Hande


From glaweh at physik.fu-berlin.de  Thu Nov 24 17:54:00 2005
From: glaweh at physik.fu-berlin.de (Henning Glawe)
Date: Thu, 24 Nov 2005 17:54:00 +0100
Subject: [Pw_forum] Meaning of "Total SCF correction"
Message-ID: <20051124165400.GA8846@physik.fu-berlin.de>

Moin,
pw.x writes out a 'Total SCF correction' together with the total force.
What is the meaning of this correction?
-- 
c u
henning


From degironc at sissa.it  Thu Nov 24 17:59:53 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 24 Nov 2005 17:59:53 +0100
Subject: [Pw_forum] Meaning of "Total SCF correction"
References: <20051124165400.GA8846@physik.fu-berlin.de>
Message-ID: <4385F189.5080805@sissa.it>

Henning Glawe wrote:

>Moin,
>pw.x writes out a 'Total SCF correction' together with the total force.
>What is the meaning of this correction?
>  
>
 >>>>  from force_corr.f90

!-----------------------------------------------------------------------
subroutine force_corr (forcescc)
  !-----------------------------------------------------------------------
  !   This routine calculates the force term vanishing at full
  !     self-consistency. It follows the suggestion of Chan-Bohnen-Ho
  !     (PRB 47, 4771 (1993)). The true charge density is approximated
  !     by means of a free atom superposition.
  !     (alessio f.)
  ! Uses superposition of atomic charges contained in the array rho_at
  ! and already set in readin-readvan

 >>>>> from forces.f90

   DO na = 1, nat
      DO ipol = 1, 3
         sum = sum + force(ipol,na)**2
         sumscf = sumscf + forcescc(ipol,na)**2
      END DO
  END DO
  !
  WRITE( stdout, '(/5x,"Total force = ",F12.6,5X, &
              &  "Total SCF correction = ",F12.6)') SQRT( sum ), SQRT( 
sumscf )


stefano




From giannozz at nest.sns.it  Thu Nov 24 18:21:30 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 24 Nov 2005 18:21:30 +0100
Subject: [Pw_forum] too many test configurations
In-Reply-To: <Pine.LNX.4.61.0511241709020.31432@shannon-01.sissa.it>
References: <6ac064b60511220813rce7b630r7cd3662f76008a59@mail.gmail.com> <4383785F.3000508@mit.edu> <Pine.LNX.4.61.0511241709020.31432@shannon-01.sissa.it>
Message-ID: <200511241821.30977.giannozz@nest.sns.it>

On Thursday 24 November 2005 17:19, Hande Ustunel wrote:

> I was wondering if there's anyone who could tell me why in the
> pseudopotential generation code, if iswitch=3 -- that is to say 
> when I want to run an ae calculation, generate and test the
> pseudopotential all at the same time -- only one test configuration
> is allowed for each run. 

"iswitch=3" means "generate a pseudopotential". The test that 
is perfomed only verifies the correctness of the generation
procedure, not the transferability of the generated pseudopotential. 
You can separately test for transferability, on as many test 
configurations you want ("iswitch=2"; it should be the other way 
round, iswitch=2 for generation and iswitch=3 for testing, since 
one first generates and then tests, but it was written that way;
use the GUI if you find the meaning and syntax of input data hard 
to remember)

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From proffess at yandex.ru  Fri Nov 25 03:08:45 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Fri, 25 Nov 2005 05:08:45 +0300 (MSK)
Subject: [Pw_forum] Run-time error
Message-ID: <4386722D.000006.14320@webmail9.yandex.ru>

Dear PWscf authors and users?

 Does anybody use intel compiler 9.0 on opteron machine for compiling pw code? It seems to be compiled successfully (in serial mode), but simple test (example3) was failed with the error:

    negative rho (up, down):  0.276E-03 0.000E+00
     Starting wfc are atomic

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cfts_3 : error #         1
     routine called by wrong architecture
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
2

I looked to this subroutine, as I understand properly - it should be missed for intel platform. When I changed compiler to 8.1 version - everything is OK. Did somebody has a similar problem?

  Thanks in advance,
    Sergey
     


From giannozz at nest.sns.it  Fri Nov 25 15:42:47 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 25 Nov 2005 15:42:47 +0100
Subject: [Pw_forum] Run-time error
In-Reply-To: <4386722D.000006.14320@webmail9.yandex.ru>
References: <4386722D.000006.14320@webmail9.yandex.ru>
Message-ID: <200511251542.47496.giannozz@nest.sns.it>

On Friday 25 November 2005 03:08, Sergey Lisenkov wrote:

> Does anybody use intel compiler 9.0 on opteron machine for 
> compiling pw code? It seems to be compiled successfully (in 
> serial mode), but simple test (example3) failed with the error:
> [...]
>      from cfts_3 : error #         1
>      routine called by wrong architecture

are you using the latest available version of the 9.0 Intel 
compiler? There are some known problems with preprocessing 
in the first 9.0 versions

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From proffess at yandex.ru  Fri Nov 25 17:15:57 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Fri, 25 Nov 2005 19:15:57 +0300 (MSK)
Subject: [Pw_forum] Run-time error
In-Reply-To: <200511251542.47496.giannozz@nest.sns.it>
References: <4386722D.000006.14320@webmail9.yandex.ru> <200511251542.47496.giannozz@nest.sns.it>
Message-ID: <438738BD.000004.10925@soapbox.yandex.ru>

Dear Paolo,

>are you using the latest available version of the 9.0 Intel 
>compiler? There are some known problems with preprocessing 
>in the first 9.0 versions

It is the latest version (9.0.0.28 release). So, will be the problem solved with using gnu cpp?

 Thanks,
  Sergey


From giannozz at nest.sns.it  Fri Nov 25 17:21:58 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 25 Nov 2005 17:21:58 +0100
Subject: [Pw_forum] Run-time error
In-Reply-To: <438738BD.000004.10925@soapbox.yandex.ru>
References: <4386722D.000006.14320@webmail9.yandex.ru> <200511251542.47496.giannozz@nest.sns.it> <438738BD.000004.10925@soapbox.yandex.ru>
Message-ID: <200511251721.58732.giannozz@nest.sns.it>

On Friday 25 November 2005 17:15, Sergey Lisenkov wrote:

> It is the latest version (9.0.0.28 release). So, will be the problem
> solved with using gnu cpp?

try and tell us ...

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From proffess at yandex.ru  Fri Nov 25 20:20:03 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Fri, 25 Nov 2005 22:20:03 +0300 (MSK)
Subject: [Pw_forum] Run-time error
In-Reply-To: <200511251721.58732.giannozz@nest.sns.it>
References: <4386722D.000006.14320@webmail9.yandex.ru> <200511251542.47496.giannozz@nest.sns.it> <438738BD.000004.10925@soapbox.yandex.ru> <200511251721.58732.giannozz@nest.sns.it>
Message-ID: <438763E3.000004.22813@mfront8.yandex.ru>

>> It is the latest version (9.0.0.28 release). So, will be the problem
>> solved with using gnu cpp?
>
>try and tell us ...

Yes, it works using gnu cpp.

Sergey


From tangney at civet.berkeley.edu  Fri Nov 25 20:45:16 2005
From: tangney at civet.berkeley.edu (Paul Tangney)
Date: Fri, 25 Nov 2005 11:45:16 -0800
Subject: [Pw_forum] Re: CP for metals
References: <20051124063508.7872.7000.Mailman@democritos.sissa.it>
Message-ID: <438769CC.304@civet.berkeley.edu>

Hi all,

I agree with most of what Kostya says,  but I have some comments.

 >Hi all,
 >
 > I'd like to point out that electronic thermostats is a pretty
 >dangeorous thing to use for any production calculations unless one
 >really knows what is going on there.

And nobody ever does, I think.

 >
 > The main issue is that there is usually some "natural" fictitious
 >kinetic energy that electrons gain from the ionic motion ("drag"). One
 >could easily quantify how much of the fictitious energy comes from this
 >drag by doing a CP run, then a couple of CG (same as BO) steps, and
 >then going back to CP. The fictitious electronic energy at the last CP
 >restart will be purely due to the drag effect.

I'm not sure I understand precisely what you are proposing here, but
if you are proposing to restart CP with finite ionic velocities
and stationary orbitals, you will give the orbitals a "kick" that 
substantially increases their fictitious kinetic energy (FKE) above the 
amount that is purely due to drag. (See the review by Remler and Madden
or Tangney,Scandolo JCP  116, 14 2002)

 >
 > The thermostat on electrons will either try to overexcite the
 >otherwise "cold" electrons, or, will try to take them down to an
 >unnaturally cold state where their fictitious kinetic energy is even
 >below what would be just due pure drag. Neither of this is good.

Yes, I totally agree.

 >
 > I think the only workable regime with an electronic thermostat is a
 >mild overexcitation of the electrons, however, to do this one will need
 >to know rather precisely what is the fictititious kinetic energy due to
 >the drag.
 >

This is certainly the *best* way to use a thermostat, but I wouldn't
call it *workable* because you can never know the FKE precisely enough:
The problem is that the fluctuations in the FKE due
to ionic vibrations (i.e. the drag part) are absolutely enormous
compared to the mild over-excitation that would be tolerable.

A tolerable over-excitation is one that doesn't lead to large errors in 
the forces.
Lets say the orbitals have precisely the right amount of FKE, i.e. the
drag part and no more. Then lets say we excited them a little more, by
giving them an extra 0.0001 hartree per atom of FKE. Since this part of
the FKE has a completely unknown effect (the drag part often does too,
but that's a different story), you can, roughly speaking, think of this
a little bit like exciting the electrons further away from the ground
state by 0.0001 a.u./atom.  Now if you look at how well the forces are
converged in a s.c.f calculation when the energy is converged to
0.0001 a.u./atom you will see that this can have a dramatic effect
on the forces. In ice at 250K, for example,if the orbitals are far
enough away from the ground state  that the energy is 0.0001
a.u/atom away from the ground state energy, the magnitude of
the difference between the forces and the converged
forces are of about the same magnitude as the forces themselves!!
The picture of Car-Parrinello forces performing small oscillations
around the ground state forces (which is a fallacy anyway)
breaks down.

I've put a plot to illustrate this here:

http://civet.berkeley.edu/tangney/CP_FKE/

I've plotted the predicted drag FKE and the FKE that actually
came out of the simulation on the same plot. The prediction is very 
good, and the very tiny difference between them (also plotted)
corresponds to r.m.s. errors in the forces on the water molecules
of about 13% of the r.m.s forces.
Now, using a thermostat, depending on the strength of the coupling,
you would be fixing the FKE to a particular value and so the difference
between the drag part and the total FKE would be larger
(probably, by much more than an order of magnitude) than the difference
shown here. The effect on the forces could be huge.


Paul




-- 
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab.         E-mail: PTTangney at lbl.gov
1 Cyclotron Road, Bldg 66                  Phone: (510) 642-2635
Berkeley, CA 94720                         Fax :  (510) 643-9345
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo



From konstantin_kudin at yahoo.com  Fri Nov 25 21:38:06 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Fri, 25 Nov 2005 12:38:06 -0800 (PST)
Subject: [Pw_forum] Re: CP for metals
In-Reply-To: <438769CC.304@civet.berkeley.edu>
Message-ID: <20051125203806.13572.qmail@web52009.mail.yahoo.com>

 Hi Paul,

 It is good to see you chime in on the issue!

--- Paul Tangney <tangney at civet.berkeley.edu> wrote:


>  > The main issue is that there is usually some "natural" fictitious
>  >kinetic energy that electrons gain from the ionic motion ("drag").
> One
>  >could easily quantify how much of the fictitious energy comes from
> this
>  >drag by doing a CP run, then a couple of CG (same as BO) steps, and
>  >then going back to CP. The fictitious electronic energy at the last
> CP
>  >restart will be purely due to the drag effect.
> 
> I'm not sure I understand precisely what you are proposing here, but
> if you are proposing to restart CP with finite ionic velocities
> and stationary orbitals, you will give the orbitals a "kick" that 
> substantially increases their fictitious kinetic energy (FKE) above
> the 
> amount that is purely due to drag. (See the review by Remler and
> Madden
> or Tangney,Scandolo JCP  116, 14 2002)

 I am proposing to restart CP with finite ionic velocities and MOVING
orbitals. This is achieved by doing a couple of BO (CG) steps for
moving ions, with the fully converged wavefunctions for the last 2
steps saved. This way CP will be restarted from the BO wavefunctions
which were moving with the ions and thus contain the full drag effect
(and only the drag effect!).
 
 I think this is identical to restarting CP with both ionic and
wavefunction velocities set to zero, only now they can be finite.

 This CP->CG->CP smooth restart functionality is already in Espresso
3.0.

 Kostya



	
		
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From tangney at civet.berkeley.edu  Fri Nov 25 22:22:52 2005
From: tangney at civet.berkeley.edu (Paul Tangney)
Date: Fri, 25 Nov 2005 13:22:52 -0800
Subject: [Pw_forum] CP for all systems
Message-ID: <438780AC.8060205@civet.berkeley.edu>

Hi Kostya and others,

 >I am proposing to restart CP with finite ionic velocities and MOVING
 >orbitals. This is achieved by doing a couple of BO (CG) steps for
 >moving ions, with the fully converged wavefunctions for the last 2
 >steps saved. This way CP will be restarted from the BO wavefunctions
 >which were moving with the ions and thus contain the full drag effect
 >(and only the drag effect!).
 >
 > I think this is identical to restarting CP with both ionic and
 >wavefunction velocities set to zero, only now they can be finite.


This is a very good idea!






I have a further suggestion for developers:

How about providing a means of rescaling the masses of the
ions in the code, as Sandro Scandolo and I showed was necessary
for the correct calculation of temperature, thermal pressure,
  and dynamical properties ?

A large part of the dragging effect is a renormalization of
the ionic masses by an amount dM.  That means that
temperature should be calculated as 3(N-1)kT = \sum (M+dM) v^2

A way to significantly improve dynamical properties and
calculate the temperature more correctly is to evolve the ions using
a mass of M-dM  (i.e. acceleration = F/(M-dM) ), and then to calculate
temperature with a mass of M.
(dM can be calculated by minimizing errors in Car-Parrinello
forces w.r.t. ground state forces....this could also be facilitated
in the code.)

It would be great if the code allowed you to input dM and have
it do the rescaling, the calculation of temperature both with
and without mass corrections (because away from the strongly-ionic
limit the definition of temperature is less clear), and the
calculation of the fictitious kinetic energy minus the
dragging contribution.

I used to have all this implemented in FPMD, but somehow it never
made its way into the official version.

Regards,

Paul


-- 
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab.         E-mail: PTTangney at lbl.gov
1 Cyclotron Road, Bldg 66                  Phone: (510) 642-2635
Berkeley, CA 94720                         Fax :  (510) 643-9345
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo



From proffess at yandex.ru  Sat Nov 26 17:06:21 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Sat, 26 Nov 2005 19:06:21 +0300 (MSK)
Subject: [Pw_forum] K-point parallelization
Message-ID: <438887FD.000001.32158@webmail9.yandex.ru>

 Dear PWscf authors,

  I am wondering does k-point parallelization work very well on any platform? I have noticed that on our cluster (IBM Blade PPC970 - power4+) PW code works slowly with k-point parallelization in respect to without k-point parallelization. Does it depend on the platform? 

  Thanks,
    Sergey


From marzari at MIT.EDU  Sat Nov 26 17:07:12 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sat, 26 Nov 2005 11:07:12 -0500
Subject: [Pw_forum] CP for all systems
In-Reply-To: <438780AC.8060205@civet.berkeley.edu>
References: <438780AC.8060205@civet.berkeley.edu>
Message-ID: <43888830.5030208@mit.edu>


Hi Paul,


these are all good ideas. My sugggestion would be the following:
we are giving CP some time to rest and debug (e.g., we have just
found a bug in the conjugate-gradients in parallel, that didn't
exist until a couple of weeks ago...). The plan is to use the time
until the end of December to iron out everything.

At that point, we'll also define some guidelines on how people should
contribute back - i.e. who to contact, how to submit an upgrade, and
what to write as a description. In this specific case, a description, 
and a reference to the literature, would also be very very important
Then, it would be ideal if you could yourself contribute that feature 
(seems an easy one), or coordinate with some of the "guiding centers"...


				nicola


Paul Tangney wrote:

> I have a further suggestion for developers:
> 
> How about providing a means of rescaling the masses of the
> ions in the code, as Sandro Scandolo and I showed was necessary
> for the correct calculation of temperature, thermal pressure,
>  and dynamical properties ?
> 
> A large part of the dragging effect is a renormalization of
> the ionic masses by an amount dM.  That means that
> temperature should be calculated as 3(N-1)kT = \sum (M+dM) v^2
> 
> A way to significantly improve dynamical properties and
> calculate the temperature more correctly is to evolve the ions using
> a mass of M-dM  (i.e. acceleration = F/(M-dM) ), and then to calculate
> temperature with a mass of M.
> (dM can be calculated by minimizing errors in Car-Parrinello
> forces w.r.t. ground state forces....this could also be facilitated
> in the code.)
> 
> It would be great if the code allowed you to input dM and have
> it do the rescaling, the calculation of temperature both with
> and without mass corrections (because away from the strongly-ionic
> limit the definition of temperature is less clear), and the
> calculation of the fictitious kinetic energy minus the
> dragging contribution.
> 
> I used to have all this implemented in FPMD, but somehow it never
> made its way into the official version.
> 
> Regards,
> 
> Paul

-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From tangney at civet.berkeley.edu  Sat Nov 26 18:54:29 2005
From: tangney at civet.berkeley.edu (Paul Tangney)
Date: Sat, 26 Nov 2005 09:54:29 -0800
Subject: [Pw_forum] Contributing to CP & CG bug
Message-ID: <4388A155.6050507@civet.berkeley.edu>

Hi Nicola,

I would be very happy to contribute to the
development of the code....in fact I have a
number of simple features implemented in my own version
of espresso that others might find useful (e.g. the
ability to perform s.c.f calculations in PWSCF in
the presence of an arbitrary potential V(r) ) .

I hate asking for features, when I could just
implement them myself if I was a member of the
"developers club". There are actually quite a few people
here in Berkeley that are using espresso (I persuaded
many people to try it, and most people are sold on it once
they've tried it), are developing methodology, and
who could give back to the Espresso community if there
was a means of doing so.

Espresso is definitely the best written and most trustworthy
code that I have encountered (and I think I've tried everything
that is freely available) so an obvious danger with extending
the list of developers is that it turns into a sprawling 
incomprehensible mess....like another freely available
multi-featured code that I tried.

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

What bug did you find in CG ?
I have been trying to use CG for a watery system with an
organic solute on an Opteron cluster with Myrinet.
It is *terribly* slow it takes about half an hour for one
time step on 16 processors.
This is a system with 205 atoms (550 or so electrons).
I haven't had a chance to delve into the code to figure
out the reason yet, but it might just be that I'm using crap
libraries or am using crap parameters. If the bug could
explain it, though, I'd appreciate the fix. On the other
hand, if you have parameters that you have found to work well
for water, that would be useful too as I could eliminate
my parameters as a source of the problem.

Last question : how are wavefunctions extrapolated between
time steps in the CG implementation ? Is there a way to
specify the order of extrapolation ?

Sorry for the long email.

Thanks,

Paul




--
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
Dr. Paul Tangney
Theory of Nanostructured Materials Facility
The Molecular Foundry
Lawrence Berkeley National Lab.         E-mail: PTTangney at lbl.gov
1 Cyclotron Road, Bldg 66                  Phone: (510) 642-2635
Berkeley, CA 94720                         Fax :  (510) 643-9345
ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo



From konstantin_kudin at yahoo.com  Sat Nov 26 20:39:45 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Sat, 26 Nov 2005 11:39:45 -0800 (PST)
Subject: [Pw_forum] Contributing to CP
In-Reply-To: <4388A155.6050507@civet.berkeley.edu>
Message-ID: <20051126193945.79849.qmail@web52002.mail.yahoo.com>

 Paul,

 Note that if the features are cleanly implemented, there should be no
problem to have them in the official code. However, one thing to keep
in mind with all the new features (and especially the esoteric ones) is
to make sure that they are "off" by default.

 It sucks to patch the local version to add new features, but it sucks
even more to have to remove some recently added stuff. This often
concerns the output, where additions of any information printed out by
default should be heavily weighted by the considerations of costs and
benefit to all users (not just one of them).

 Kostya


	
		
__________________________________ 
Yahoo! Mail - PC Magazine Editors' Choice 2005 
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From akohlmey at vitae.cmm.upenn.edu  Sun Nov 27 21:38:16 2005
From: akohlmey at vitae.cmm.upenn.edu (Axel Kohlmeyer)
Date: Sun, 27 Nov 2005 15:38:16 -0500 (EST)
Subject: [Pw_forum] K-point parallelization
In-Reply-To: <438887FD.000001.32158@webmail9.yandex.ru>
Message-ID: <Pine.LNX.4.44.0511261150340.13113-100000@localhost.localdomain>

On Sat, 26 Nov 2005, Sergey Lisenkov wrote:

SL> 
SL>  Dear PWscf authors,
SL> 

hi sergey,

SL>   I am wondering does k-point parallelization work very well on any
SL> platform? I have noticed that on our cluster (IBM Blade PPC970 -
SL> power4+) PW code works slowly with k-point parallelization in
SL> respect to without k-point parallelization. Does it depend on the
SL> platform?

you have to make sure, that you have a fast and preferably 
local scratch area available and use it. if you are using 
a networked scratch, your i/o load with increase immensely,
since each k-point 'pool' will write to the scratch concurrently.
on a networked scratch, especially over gigabit ethernet, this
will kill the performance.

axel.

p.s.: any news on the ru-potentials?

SL> 
SL>   Thanks,
SL>     Sergey
SL> _______________________________________________
SL> Pw_forum mailing list
SL> Pw_forum at pwscf.org
SL> http://www.democritos.it/mailman/listinfo/pw_forum
SL> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.






From yuwen_66 at yahoo.com  Mon Nov 28 09:24:47 2005
From: yuwen_66 at yahoo.com (W. YU)
Date: Mon, 28 Nov 2005 00:24:47 -0800 (PST)
Subject: [Pw_forum] spin-polarized GGA calculation in pw
In-Reply-To: <20051128063508.17946.89479.Mailman@democritos.sissa.it>
Message-ID: <20051128082447.79933.qmail@web51009.mail.yahoo.com>

Dear PW users,

Is it really possible to do spin-polarized GGA
calculation in PW now? I have tried but failed with
the error message-"LSDA-functional, not inplemented".
I read about the LSDA-functionals.f90 and found only
the LSDA choices for PZ and PW are allowed. Other
choices would give error message like the one shown
above. But the spin-polarized functionals are really
implemented in the source. 

By the way, I couldn't find this source file in
espresso-3.0. Where has it gone?

Thanks,

W. YU


Dr. W. YU 

Japan Atomic Energy Research Institute 
Tokai research establishment
Tokai-mura, Naka-gun
Ibaraki-ken, Japan
 
E-mail: yuwen_66 at yahoo.com 
Tel: +81 (029)282-5915(o)



		
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From konstantin_kudin at yahoo.com  Mon Nov 28 18:01:43 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Mon, 28 Nov 2005 09:01:43 -0800 (PST)
Subject: [Pw_forum] MPI & disk unavailability
In-Reply-To: <Pine.LNX.4.44.0511261150340.13113-100000@localhost.localdomain>
Message-ID: <20051128170143.45844.qmail@web52007.mail.yahoo.com>

 Hi,

 I have the following question. Occasionally on the cluster I am
running Espresso (mostly cp.x) the storage becomes temporarily
unavailable.

 This causes the jobs to die. It seems that while the output file can
sometimes wait for the storage, the restart files absolutely cannot.

 For example, in a recent case I had only 1 job out of 7 survive disk
unavailability, and I think this is because in the meantime it did not
need to write a restart file. It seems like in this particular case the
output file did wait.

 So my question is if it is possible to make MPI wait for disk
availability when writing the restart files?

 Note that when disk becomes full, the condition is different, and the
jobs die like this:

 2946  0.04081    0.0  418.3 -1164.45530 -1164.45530 -1163.99768
-1163.50459  0.0000  0.0000 -0.0001  2.0386
bm_list_5117:  p4_error: interrupt SIGx: 15
rm_l_1_5140:  p4_error: interrupt SIGx: 15
rm_l_1_5140: (196778.906250) net_send: could not write to fd=8, errno =
32
p0_5095: (196779.187500) net_send: could not write to fd=7, errno = 32
p3_8888:  p4_error: interrupt SIGx: 13
p2_8887:  p4_error: interrupt SIGx: 13
p2_8887: (196782.304688) net_send: could not write to fd=8, errno = 32
p3_8888: (196782.304688) net_send: could not write to fd=8, errno = 32
p1_5118: (196782.933594) net_send: could not write to fd=8, errno = 32


 Kostya


	
		
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From akohlmey at vitae.cmm.upenn.edu  Mon Nov 28 18:15:56 2005
From: akohlmey at vitae.cmm.upenn.edu (Axel Kohlmeyer)
Date: Mon, 28 Nov 2005 12:15:56 -0500 (EST)
Subject: [Pw_forum] MPI & disk unavailability
In-Reply-To: <20051128170143.45844.qmail@web52007.mail.yahoo.com>
Message-ID: <Pine.LNX.4.44.0511281206190.10925-100000@localhost.localdomain>

On Mon, 28 Nov 2005, Konstantin Kudin wrote:

KK>  Hi,

kostya,

KK>  So my question is if it is possible to make MPI wait for disk
KK> availability when writing the restart files?

please note, that this has _nothing_ to do with MPI itself,
but with making the _application_ fault tolerant. while this
may be desirable for certain environments, it also tends to
add a _lot_ of clutter to the code, which makes maintaining
it a nightmare. the best compromise usually is to make sure,
that you can write intermediary restart files, optionally to
a special place and that you can set the frequency (according
to the stability of the machine).

while this is generally a problem of the setup of the respective
machine, and one usually cannot affort to make a code run on even
the most crappy hardware, one should have at least some helpful
options to have some kind of 'performance degraded mode' for
fragile machines, as most high-end hardware tends to be quite
fragile during its introduction.

KK>  2946  0.04081    0.0  418.3 -1164.45530 -1164.45530 -1163.99768
KK> -1163.50459  0.0000  0.0000 -0.0001  2.0386
KK> bm_list_5117:  p4_error: interrupt SIGx: 15
KK> rm_l_1_5140:  p4_error: interrupt SIGx: 15

so, just one of your processes died and MPICH
did not fully recognize it and thus fails on writing
to a half-closed tcp socket with a (to a regular
unix user) cryptic error message.

best regards,
    axel.

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From g.ballabio at cineca.it  Mon Nov 28 18:34:54 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Mon, 28 Nov 2005 18:34:54 +0100 (MET)
Subject: [Pw_forum] MPI & disk unavailability
In-Reply-To: <20051128170143.45844.qmail@web52007.mail.yahoo.com> (from
	konstantin_kudin@yahoo.com on Mon Nov 28 18:01:43 2005)
References: <20051128170143.45844.qmail@web52007.mail.yahoo.com>
Message-ID: <1133199293l.15482l.1l@nb-ballabio.cineca.it>

On 11/28/2005 06:01:43 PM, Konstantin Kudin wrote:
> I have the following question. Occasionally on the cluster I am  
> running Espresso (mostly cp.x) the storage becomes temporarily  
> unavailable.
> 
> This causes the jobs to die. It seems that while the output file  
> can sometimes wait for the storage, the restart files absolutely  
> cannot.

> So my question is if it is possible to make MPI wait for disk  
> availability when writing the restart files?

I suspect this is an operating system level thing. When the operating  
system "talks" to the disk and doesn't get a reply, it can either  
wait, or give up and report failure. Probably there is a configurable  
timeout. If it's a networked filesystem, most likely the filesystem  
daemons are responsible for that.

Actually, if this hasn't changed recently, Espresso doesn't use the  
MPI I/O functions: all I/O is handled by cpu 0 that reads and writes  
locally. The "local" disk may be (and most often is) a networked  
filesystem; but again, this is handled by the operating system, and  
completely transparent to Espresso.

I also guess that output behaves differently than input because it is  
buffered.

Gerardo



From konstantin_kudin at yahoo.com  Mon Nov 28 19:38:12 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Mon, 28 Nov 2005 10:38:12 -0800 (PST)
Subject: [Pw_forum] MPI & disk unavailability
In-Reply-To: <1133199293l.15482l.1l@nb-ballabio.cineca.it>
Message-ID: <20051128183812.32732.qmail@web52012.mail.yahoo.com>

 Axel and Gerardo,

 Thanks for the replies! 

> I suspect this is an operating system level thing. When the operating
>  
> system "talks" to the disk and doesn't get a reply, it can either  
> wait, or give up and report failure. Probably there is a configurable
>  
> timeout. If it's a networked filesystem, most likely the filesystem  
> daemons are responsible for that.
> 
> Actually, if this hasn't changed recently, Espresso doesn't use the  
> MPI I/O functions: all I/O is handled by cpu 0 that reads and writes 
> 
> locally. The "local" disk may be (and most often is) a networked  
> filesystem; but again, this is handled by the operating system, and  
> completely transparent to Espresso.

 OK. But here is my interpretation. Suppose cpu0 wants to write
everything to the NFS disk, which is not there. Then, should not this
write hang and wait till the disk become available? This is not really
far fetched, such a behaviour easily happens for serial executables.

 Now, if cpu0 indeed hangs, but other MPI cpus do not get any answers
within the timeout frame, they start to quit because cpu0 is not
responding.

 Any ideas?

 Kostya

  



		
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From akohlmey at vitae.cmm.upenn.edu  Mon Nov 28 20:46:22 2005
From: akohlmey at vitae.cmm.upenn.edu (Axel Kohlmeyer)
Date: Mon, 28 Nov 2005 14:46:22 -0500 (EST)
Subject: [Pw_forum] MPI & disk unavailability
In-Reply-To: <20051128183812.32732.qmail@web52012.mail.yahoo.com>
Message-ID: <Pine.LNX.4.44.0511281415160.10925-100000@localhost.localdomain>

KK> > locally. The "local" disk may be (and most often is) a networked  
KK> > filesystem; but again, this is handled by the operating system, and  
KK> > completely transparent to Espresso.
KK> 
KK>  OK. But here is my interpretation. Suppose cpu0 wants to write
KK> everything to the NFS disk, which is not there. Then, should not this
KK> write hang and wait till the disk become available? This is not really

for this to work, you first need to configure NFS for reliable 
communication by using hard mounts, that do not timeout easily.

KK> far fetched, such a behaviour easily happens for serial executables.
KK> 
KK>  Now, if cpu0 indeed hangs, but other MPI cpus do not get any answers
KK> within the timeout frame, they start to quit because cpu0 is not
KK> responding.

this handled by the MPI _implementation_. you may want to try a 
different package (there are several others besides MPICH which is 
IMNSHO somewhat clunky , see e.g.: 
http://www.lam-mpi.org/mpi/implementations/shortlist.php ),
or hack your local installation to increase the delay before 
there is a timeout and the library considers the cpu0 process
as dead.

axel.

KK> 
KK>  Any ideas?
KK> 
KK>  Kostya
KK> 
KK>   
KK> 
KK> 
KK> 
KK> 		
KK> __________________________________ 
KK> Yahoo! Music Unlimited 
KK> Access over 1 million songs. Try it free. 
KK> http://music.yahoo.com/unlimited/
KK> _______________________________________________
KK> Pw_forum mailing list
KK> Pw_forum at pwscf.org
KK> http://www.democritos.it/mailman/listinfo/pw_forum
KK> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From konstantin_kudin at yahoo.com  Tue Nov 29 05:22:12 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Mon, 28 Nov 2005 20:22:12 -0800 (PST)
Subject: [Pw_forum] MPI & disk unavailability
In-Reply-To: <Pine.LNX.4.44.0511281415160.10925-100000@localhost.localdomain>
Message-ID: <20051129042213.53020.qmail@web52005.mail.yahoo.com>

 Axel, thanks!

 As far as the NFS is concerned, we have quite a heavy load on the
system. I've seen a few jobs that terminated prematurely for no reason
with the MPI errors, using the code from the CVS from mid-August '05.

 I have not seen the same thing from a very recent version, so I'd like
to think that if there was a problem, it was somehow fixed in the
meantime.

 My question was caused by the head node being unavailable for more
than an hour, so probably expecting MPI to behave nicely with such a
long outage is not really reasonable.

 Kostya 


--- Axel Kohlmeyer <akohlmey at vitae.cmm.upenn.edu> wrote:

> this handled by the MPI _implementation_. you may want to try a 
> different package (there are several others besides MPICH which is 
> IMNSHO somewhat clunky , see e.g.: 
> http://www.lam-mpi.org/mpi/implementations/shortlist.php ),
> or hack your local installation to increase the delay before 
> there is a timeout and the library considers the cpu0 process
> as dead.



	
		
__________________________________ 
Yahoo! Mail - PC Magazine Editors' Choice 2005 
http://mail.yahoo.com


From liyanpcl at yahoo.com.cn  Tue Nov 29 09:58:40 2005
From: liyanpcl at yahoo.com.cn (li yan)
Date: Tue, 29 Nov 2005 16:58:40 +0800 (CST)
Subject: [Pw_forum] test of generated pseudopotential
Message-ID: <20051129085840.60513.qmail@web15607.mail.cnb.yahoo.com>

dear all,
     i want to test the pseudopotential generated by pwscf (version 3.0). in the output file, i can find out the energy difference between the ps and the ae about the valence electrons. But which part can embody the equality of logarithmic derivatives  at the reference energy?   
   best regards

		
---------------------------------
 ???????????2G?????pop3???????
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From sareh_zaree at yahoo.com  Tue Nov 29 13:57:35 2005
From: sareh_zaree at yahoo.com (sareh zarei)
Date: Tue, 29 Nov 2005 12:57:35 +0000 (GMT)
Subject: [Pw_forum] local magnetic moment in pw
Message-ID: <20051129125735.6284.qmail@web31015.mail.mud.yahoo.com>

        Dear PW users,

Is it possible to calculate the local  magnetic moment in pw now?
   
  Thanks
  s.zarei





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From alcantar at phys.ksu.edu  Tue Nov 29 22:48:52 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Tue, 29 Nov 2005 15:48:52 -0600
Subject: [Pw_forum] Error in q2r.x
Message-ID: <F0712C28C5E30740A5F81252A97E6F327DA5BC@isis.phys.ksu.edu>

Dear all,

I trying to get the real force constants for a 9 layers system. But
always when it's reading the second Dynamical matrix file it complains
that nc(1, 1, 1) is already filled! 

This is my output file:
--------------------------------
  reading dyn.mat. from file
 cu9lth16.dynG

  Dielectric Tensor not found
  nqs=            1
 q=   0.00000000  0.00000000  0.00000000
  reading dyn.mat. from file
 cu9lth16.dynX

  nqs=            2
 q=   0.50000000  0.50000000  0.00000000
   1   1   1

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from init : error #         1
      nc already filled: wrong q grid or wrong nr
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...
------------------------------------------------

I'm using a 2x2x1 q-point grid. The dynamical matices are read from 3
files. One containing the gamma point, another containg two points
(-0.5,0.5, 0) and (0.5,0.5,0); and the last one containing (1,0,0).

I cannot find what's wrong. This is the first time it gives me this
problem and I couldn't find anything in the user's guide.

Thank you. I Hope not to annoy you with my question.
Marisol.


From degironc at sissa.it  Wed Nov 30 09:30:08 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 30 Nov 2005 09:30:08 +0100
Subject: [Pw_forum] Error in q2r.x
References: <F0712C28C5E30740A5F81252A97E6F327DA5BC@isis.phys.ksu.edu>
Message-ID: <438D6310.5010109@sissa.it>

The error means that in the cell you have chosen the point

q=   0.50000000  0.50000000  0.00000000

is actually equivalent to the gamma point (that you have already read).

check your structure and your input to phonon code

stefano


Alcantara Ortigoza, Marisol wrote:

>Dear all,
>
>I trying to get the real force constants for a 9 layers system. But
>always when it's reading the second Dynamical matrix file it complains
>that nc(1, 1, 1) is already filled! 
>
>This is my output file:
>--------------------------------
>  reading dyn.mat. from file
> cu9lth16.dynG
>
>  Dielectric Tensor not found
>  nqs=            1
> q=   0.00000000  0.00000000  0.00000000
>  reading dyn.mat. from file
> cu9lth16.dynX
>
>  nqs=            2
> q=   0.50000000  0.50000000  0.00000000
>   1   1   1
>
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%%%%%%
>     from init : error #         1
>      nc already filled: wrong q grid or wrong nr
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%%%%%%
>
>     stopping ...
>------------------------------------------------
>
>I'm using a 2x2x1 q-point grid. The dynamical matices are read from 3
>files. One containing the gamma point, another containg two points
>(-0.5,0.5, 0) and (0.5,0.5,0); and the last one containing (1,0,0).
>
>I cannot find what's wrong. This is the first time it gives me this
>problem and I couldn't find anything in the user's guide.
>
>Thank you. I Hope not to annoy you with my question.
>Marisol.
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>






From swblelia at sw.ehu.es  Wed Nov 30 16:37:35 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 30 Nov 2005 16:37:35 +0100
Subject: [Pw_forum] honeycomb
Message-ID: <1133365055.6874.10.camel@swpc50.sw.ehu.es>

Hello all:

I am trying to define a honeycomb structure (graphite) but I don't know
how.

ibrav=?
which are the lattice vectors?
and atomic positions?

thanks



From degironc at sissa.it  Wed Nov 30 16:51:04 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 30 Nov 2005 16:51:04 +0100
Subject: [Pw_forum] honeycomb
References: <1133365055.6874.10.camel@swpc50.sw.ehu.es>
Message-ID: <438DCA68.7000604@sissa.it>

Aritz Leonardo wrote:

>Hello all:
>
>I am trying to define a honeycomb structure (graphite) but I don't know
>how.
>
>ibrav=?
>  
>
  ibrav =4  (hexagonal lattice )

>which are the lattice vectors?
>  
>
  celldm(1) = a
  celldm(3) = c/a

>and atomic positions?
>
ATOMIC_POSITIONS crystal
C 0.000000000 0.000000000000  0
C 0.333333333 0.666666666666  0
a second layer is placed at z_crystal = 0.5 but I don't know exactly the 
relative shift wrt to the xy origin


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






From swblelia at sw.ehu.es  Wed Nov 30 17:38:11 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 30 Nov 2005 17:38:11 +0100
Subject: [Pw_forum] honeycomb
In-Reply-To: <438DCA68.7000604@sissa.it>
References: <1133365055.6874.10.camel@swpc50.sw.ehu.es>
	 <438DCA68.7000604@sissa.it>
Message-ID: <1133368691.7813.2.camel@swpc50.sw.ehu.es>

Thank you for th reply Stefano, but are you really sure that it is ok?

I have drawn in xcrysden one monolayer and does not look good at all.

thank you again

El mi?, 30-11-2005 a las 16:51 +0100, Stefano de Gironcoli escribi?:
> Aritz Leonardo wrote:
> 
> >Hello all:
> >
> >I am trying to define a honeycomb structure (graphite) but I don't know
> >how.
> >
> >ibrav=?
> >  
> >
>   ibrav =4  (hexagonal lattice )
> 
> >which are the lattice vectors?
> >  
> >
>   celldm(1) = a
>   celldm(3) = c/a
> 
> >and atomic positions?
> >
> ATOMIC_POSITIONS crystal
> C 0.000000000 0.000000000000  0
> C 0.333333333 0.666666666666  0
> a second layer is placed at z_crystal = 0.5 but I don't know exactly the 
> relative shift wrt to the xy origin
> 
> 
> >
> >thanks
> >
> >_______________________________________________
> >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



From degironc at sissa.it  Wed Nov 30 17:34:34 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 30 Nov 2005 17:34:34 +0100
Subject: [Pw_forum] honeycomb
References: <1133365055.6874.10.camel@swpc50.sw.ehu.es>	 <438DCA68.7000604@sissa.it> <1133368691.7813.2.camel@swpc50.sw.ehu.es>
Message-ID: <438DD49A.8090906@sissa.it>

Aritz Leonardo wrote:

>Thank you for th reply Stefano, but are you really sure that it is ok?
>
>I have drawn in xcrysden one monolayer and does not look good at all.
>
>thank you again
>  
>
are you specifying cristal coordinates for ATOMIC_POSITIONS ?
bravais lattice = 4 should give
     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 ) 
               a(2) = ( -0.500000  0.866025  0.000000 ) 
               a(3) = (  0.000000  0.000000 16.000000 ) 

0 0 0 in crystal coordinates           becomes                     0 0 0 
in cartesian coordinates
0.333 0.6666 0 in crystal coordinates  becomes    0 .0 1.0/sqrt(3.0)  0 
 in cartesian coordinates
that I think is the correct position

stefano




From giannozz at nest.sns.it  Wed Nov 30 17:52:03 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 30 Nov 2005 17:52:03 +0100
Subject: [Pw_forum] honeycomb
In-Reply-To: <1133368691.7813.2.camel@swpc50.sw.ehu.es>
References: <1133365055.6874.10.camel@swpc50.sw.ehu.es> <438DCA68.7000604@sissa.it> <1133368691.7813.2.camel@swpc50.sw.ehu.es>
Message-ID: <200511301752.03946.giannozz@nest.sns.it>

On Wednesday 30 November 2005 17:38, Aritz Leonardo wrote:

> I have drawn in xcrysden one monolayer and does not look good at all.

ibrav=4, celldm(1)=a (in atomic units), celldm(3)=c/a, nat=4, ntyp=1

ATOMIC_POSITIONS (alat)
C    0.0   0.000000000   0.0
C    0.0   0.577350270   0.0
C    0.0   0.000000000   c/(2a)
C    0.5   0.288675135   c/(2a)

P.
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From mousumi at jncasr.ac.in  Wed Nov 30 18:10:58 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Wed, 30 Nov 2005 22:40:58 +0530 (IST)
Subject: [Pw_forum] Understanding o/p of projwfc.x
Message-ID: <34978.202.41.111.151.1133370658.squirrel@202.41.111.151>

Dear All,

        For Cd_2CH3COO molecule, I want to do band-by-band analysis of the
charge densities and understand the contribution of each atom in
the total charge density. For that I performed "projwfc.x" run in
PWSCF.

        I didn't understand last lines of the output file of the above
mentioned run. My questions are-
1. What is Lowdin charges?
2. What is the "Spilling Parameter"?
3. For each atom, for each 4 states s, p, d, f why only 3 numbers are given?
4. How can I get the total charge density of the system (in .xsf format) &
each atom's contribution?

         I've copied here last few lines of the projwfc output file.

                    Thanks & regards,  mousumi.
===========================================================================

Lowdin Charges:

     Atom #   1: total charge =   6.5387, s, p, d, f =   1.7168  4.8219 
0.0000
     Atom #   2: total charge =   6.5397, s, p, d, f =   1.7169  4.8227 
0.0000
     Atom #   3: total charge =   3.4229, s, p, d, f =   0.8756  2.5472 
0.0000
     Atom #   4: total charge =   4.5180, s, p, d, f =   1.0568  3.4613 
0.0000
     Atom #   5: total charge =   0.7671, s, p, d, f =   0.7671  0.0000 
0.0000
     Atom #   6: total charge =   0.7607, s, p, d, f =   0.7607  0.0000 
0.0000
     Atom #   7: total charge =   0.7682, s, p, d, f =   0.7682  0.0000 
0.0000
     Atom #   8: total charge =  10.6229, s, p, d, f =   0.6518  0.0000 
9.9711
     Atom #   9: total charge =   3.4228, s, p, d, f =   0.8756  2.5473 
0.0000
     Atom #  10: total charge =   6.5387, s, p, d, f =   1.7169  4.8218 
0.0000
     Atom #  11: total charge =   6.5396, s, p, d, f =   1.7168  4.8228 
0.0000
     Atom #  12: total charge =   4.5181, s, p, d, f =   1.0568  3.4613 
0.0000
     Atom #  13: total charge =   0.7679, s, p, d, f =   0.7679  0.0000 
0.0000
     Atom #  14: total charge =   0.7608, s, p, d, f =   0.7608  0.0000 
0.0000
     Atom #  15: total charge =   0.7674, s, p, d, f =   0.7674  0.0000 
0.0000
     Spilling Parameter:   0.0129
===========================================================================



From alcantar at phys.ksu.edu  Wed Nov 30 20:59:31 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Wed, 30 Nov 2005 13:59:31 -0600
Subject: [Pw_forum] Error in q2r.x
Message-ID: <F0712C28C5E30740A5F81252A97E6F327DA5C6@isis.phys.ksu.edu>

Thank you very much for replying. But is it possible that three q-points
be equivalent - as I also tried it read q = (1, 0, 0) just after the
gamma point - and still give different values in the dynamical matix and
, of course , different phonon frequencies??  These three point are the
gamma, X and M points of a (100) surface, how can they be equivalent?

This are my real space and reciprocal unit cells containing only 1 per
layer:

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  0.500000  0.500000  0.000000 )
               a(2) = ( -0.500000  0.500000  0.000000 )
               a(3) = (  0.000000  0.000000  8.000000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  1.000000  0.000000 )
               b(2) = ( -1.000000  1.000000  0.000000 )
               b(3) = (  0.000000  0.000000  0.125000 )


Thank you. Marisol.



-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Stefano de Gironcoli
Sent: Wednesday, November 30, 2005 2:30 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Error in q2r.x


The error means that in the cell you have chosen the point

q=   0.50000000  0.50000000  0.00000000

is actually equivalent to the gamma point (that you have already read).

check your structure and your input to phonon code

stefano


Alcantara Ortigoza, Marisol wrote:

>Dear all,
>
>I trying to get the real force constants for a 9 layers system. But 
>always when it's reading the second Dynamical matrix file it complains 
>that nc(1, 1, 1) is already filled!
>
>This is my output file:
>--------------------------------
>  reading dyn.mat. from file
> cu9lth16.dynG
>
>  Dielectric Tensor not found
>  nqs=            1
> q=   0.00000000  0.00000000  0.00000000
>  reading dyn.mat. from file
> cu9lth16.dynX
>
>  nqs=            2
> q=   0.50000000  0.50000000  0.00000000
>   1   1   1
>
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%
>%%%%%%
>     from init : error #         1
>      nc already filled: wrong q grid or wrong nr
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%
>%%%%%%
>
>     stopping ...
>------------------------------------------------
>
>I'm using a 2x2x1 q-point grid. The dynamical matices are read from 3 
>files. One containing the gamma point, another containg two points 
>(-0.5,0.5, 0) and (0.5,0.5,0); and the last one containing (1,0,0).
>
>I cannot find what's wrong. This is the first time it gives me this 
>problem and I couldn't find anything in the user's guide.
>
>Thank you. I Hope not to annoy you with my question.
>Marisol.
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
>  
>




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