[Pw_forum] PP for Planar average of all |psi|^2

[Paolo Giannozzi]

On Mar 27, 2009, at 20:40 , Sujata Paul wrote:

>  &inputpp
> prefix='*',
> outdir = './'
> filplot = '*.psi-plan_avg.pot',
> /

"prefix" and "outdir" must be the same as in the preceding
scf or non-scf calculation. Setting prefix to '*" is an
extraordinarily bad idea

P.
---
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] Compilation Error - Cygwin - PGI 8.0.4 Compilers

[Paolo Giannozzi]

On Mar 27, 2009, at 21:15 , snd2mra at yahoo.com wrote:

> Thanks for the reply. I tried commenting the 'stack.o'
> in the 'Makefile' present in clib/

bad idea. Replace stack.c with the following.

/*
   Copyright (C) 2007-2008 Quantum-Espressogroup
   This file is distributed under the terms of the
   GNU General Public License. See the file `License'
   in the root directory of the present distribution,
   or http://www.gnu.org/copyleft/gpl.txt .
*/

#include "c_defs.h"
#include 
#include 
#ifdef __INTEL

#include 

void F77_FUNC_(remove_stack_limit,REMOVE_STACK_LIMIT) (void) {

   struct rlimit rlim = { RLIM_INFINITY, RLIM_INFINITY };

   /* Modified according to Cesar Da Silva suggestions */
   if ( setrlimit(RLIMIT_STACK, &rlim) == -1 ) {
 if ( getrlimit(RLIMIT_STACK, &rlim) == 0 ) {
   rlim.rlim_cur = rlim.rlim_max;
   if ( setrlimit(RLIMIT_STACK, &rlim) == 0 ) {
 getrlimit(RLIMIT_STACK, &rlim);
   } else {
 perror("  Cannot set stack size to new value");
   }
 }
   }
}

#else
void F77_FUNC_(remove_stack_limit,REMOVE_STACK_LIMIT) (void) {
}
#endif

---
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] I can't print my bands

[Paolo Giannozzi]

Pieremanuele Canepa wrote:

> Pwscf also print the highest occupied  and the lowest unoccupied band 
> when you treat your system like an insulator using fixed ?

of course it doesn't: by default, with fixed occupancies one
calculates only occupied states. The code could print the
highest occupied orbital energy, but this contains zero bits
of information, since the zero of the energy is undefined

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] Compilation of espresso-4.0.4

[O. Baris Malcioglu]

Hi Amos,


On Fri, Mar 27, 2009 at 5:21 PM, Amos Leffler  wrote:
> Hi Forum,
> ? ? ? ? ? ? ?I have been trying to compile espresso-4.0.4 using
> LAM/MPI-7.1.4. ? The latter was correctly installed as noted by the
> program itself.


Please notice that this might or might not be true, trusting the
installation script message in this matter is like asking someone if
he/she is a liar or not. The answer is hardly useful.



> I was able to configure the espresso program in
> parallel mode as noted by the output of the configure file. ?However,
> when I tried to use the "make all" command it started to compile but
> stopped in the file "fft_paralled.f90" on line 234 with the message
> ? "mpi_double_complex has no implicit type". ?I have run into the
> same error with OpenMpi-1.2.9 and Axel K. thought that it was
> due to problems with the OpenMpi. ?It should be noted that espresso
> does compile properly in single mode.
> ? ? ? ? ? ? Hopefully there is a simple work-around.


I am afraid this still means you have an improperly set up parallel
environment.

Are you sure the mpif90 is able to define MPI related parameters in
programs correctly?

check if the mpif.h can be found, you are using the mpif90/f90 pair
you intend to use (i.e. other broken installations in your path
interfering etc. )

The simple solution is to make sure you clean "everything" from your
old attempts to install parellel environment, make sure all the
environment variables are set such that the intended compiler you will
use is "default", and re-install parellel environment again. If this
does not work, another easy way is to blame the distro you are using
as broken and install a new one.

By the way, I really advise you -not- to use "prepackaged" parallel
environments (RPM etc.) . Download, and install yourself.


Best,
Baris Malcioglu

SISSA CM sector





>
> ? ? ? ? ? ? ? ? ? ? ? ? ? ? Amos Leffler
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] I can't print my bands

[pc...@kent.ac.uk]

Ok Thank you Paolo. 
Piero

- Original Message -
From: Paolo Giannozzi 
Date: Friday, March 27, 2009 5:33 pm
Subject: Re: [Pw_forum] I can't print my bands
To: PWSCF Forum 

> Pieremanuele Canepa wrote:
> 
> > Pwscf also print the highest occupied? and the lowest 
> unoccupied band 
> > when you treat your system like an insulator using fixed ?
> 
> of course it doesn't: by default, with fixed occupancies one
> calculates only occupied states. The code could print the
> highest occupied orbital energy, but this contains zero bits
> of information, since the zero of the energy is undefined
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

---
Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building, 
University of Kent, Canterbury, Kent, 
CT2 7NH
United Kingdom


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[Pw_forum] I can't print my bands

[Pieremanuele Canepa]

Pwscf also print the highest occupied  and the lowest unoccupied band when
you treat your system like an insulator using fixed ? because   I cannot
find those two value at the end of the output! I know, when you deal with a
metal PWscf use to print out the Fermi energy!
This question is actually very stupid, but  I can't find them out !
Thanks
On Fri, Mar 27, 2009 at 7:30 AM, Paolo Giannozzi wrote:

>
> On Mar 27, 2009, at 24:48 , Pieremanuele Canepa wrote:
>
> > how Can I figure out the band gap once I got the bands calculation
> > with PWscf?
>
> the code prints either the Fermi energy (for metals) or the difference
> between the lowest unoccupied and highest occupied energy levels
>
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
---
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[Pw_forum] electrical polarization calculations for non-collinear magnetism

[Gabriele Sclauzero]

Xun-Wang Yan wrote:
> &system
>ibrav=14,
>celldm(1)=9.73748132, celldm(2)=1.155067564,celldm(3)=1.00,
>celldm(4)=-0.144291712,celldm(5)=-0.50,celldm(6)=0.288583423,
>nat=12, ntyp=5,
>ecutwfc=30, ecutrho=300,
>report=10,
>occupations='fixed',degauss=0.00,
>noncolin=.true.
>starting_magnetization(2)=0.5
>angle1(2)=90.0
>angle2(2)=0.0
>starting_magnetization(3)=0.5
>angle1(3)=90.0
>angle2(3)=120.0
>starting_magnetization(4)=0.5
>angle1(4)=90.0
>angle2(4)=-120.0
>nbnd=87



> %%
>  task # 3
>  from c_phase : error # 1
>  Polarization only for insulators and no empty bands
>  
> %%
> 
> I look over 'bp_c_phase.f90' , and find that electrical polarization 
> calculation is applicable for nspin=1 and nspin=2.

I don't know if this calculation is available for noncolinear calculation, but 
if you pay 
attention to the error message, what it says is different. You need to deal 
with an 
insulator (and you are) and you must compute only nelec bands, i.e. NOT adding 
extra bands 
through the nbnd keyword, as you're doing.
Retry after removing the nbnd line.

GS


> I want to know to how to modify the bp_c_phase.f90 to implement the 
> electrical polarization calculation for non-collinear magnetism.
> Any comments are welcome , many thanks in advance.
> 
> regards,
> Xun-wang Yan
> 
> Institute of Theoretical Physics, CAS
> Address: No.55, Zhong-Guan-Cun East Road
> Beijing, China
> Email: xwyan at itp.ac.cn 
> 
>   yanxunwang2008 at gmail.com 
> ===
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] Compilation Error - Cygwin - PGI 8.0.4 Compilers

[Axel Kohlmeyer]

On Fri, 2009-03-27 at 13:15 -0700, snd2mra at yahoo.com wrote:
> Dear Giannozzi,
> 
> Thanks for the reply. I tried commenting the 'stack.o' in the 'Makefile' 
> present in clib/, without altering the contents of 'make.depend'. Now it 
> proceeds all the way upto compiling 'pw.x', but could not find 'clib.a' and 
> quit with the following error. Any suggestions will greatly be appreciated.

please read up on makefile syntax. you not only commented out
one object but all lines following with a continuation character '\'.
try just deleting it.

axel.

> Thank you.
> 
> - Madan
> 
>  
>  Madan Mithra .L.M
>  Senior Research Fellow
>  Dept.of Physics
>  Indian Institute of Science
>  Bangalore - 560 012
>  INDIA
>  .
>  e-mail : mit at physics.iisc.ernet.in
> : snd2mra at yahoo.com
>  Phone  : 91-80-22932313(Lab)
> : 91-80-22932918(Hostel-S 46)
>  FAX: (080) 360 2602
>  -
> 
> 
>  Error -
> Appending add_vuspsi_nc.o
> Appending add_vuspsi.o
> Appending add_efield.o
> Appending add_bfield.o
> Appending a2fmod.o
> ranlib libpw.a
> make[1]: *** No rule to make target `../clib/clib.a', needed by `pw.x'.  Stop.
> make[1]: Leaving directory `/d/Comp/p404new/PW'
> make: *** [pw] Error 2
> --
> 
> 
> - Contents of the Makefile present in clib/ --
> # Makefile for clib
> 
> include ../make.sys
> 
> OBJS = \
> # stack.o \
> c_mkdir.o \
> cptimer.o \
> fft_stick.o \
> indici.o \
> memstat.o \
> qsort.o
> 
> all : clib.a
> 
> clib.a : $(OBJS) 
>   $(AR) $(ARFLAGS) $@ $?
>   $(RANLIB) $@
> 
> source :
>   co -l $(OBJS:.o=.c)
> 
> clean :
>   - rm -f clib.a *.o *.mod *.i core*
> 
> include make.depend
> -
> 
> 
> --- On Wed, 3/25/09, Paolo Giannozzi  wrote:
> 
> > From: Paolo Giannozzi 
> > Subject: Re: [Pw_forum] Compilation Error - Cygwin - PGI 8.0.4 Compilers
> > To: snd2mra at yahoo.com, "PWSCF Forum" 
> > Date: Wednesday, March 25, 2009, 2:06 AM
> > On Mar 24, 2009, at 19:58 , snd2mra at yahoo.com wrote:
> > 
> > > checking for dummy main to link with Fortran
> > libraries... unknown
> > > configure: error: linking to Fortran libraries from C
> > fails
> > 
> > in the cvs version you may try "configure
> > --disable-check"
> > 
> > > PGC-F-0206-Can't find include file sys/resource.h
> > (stack.c: 11)
> > 
> > 
> > clib/stack.c is used only by the Intel compiler, so you can
> > just
> > comment the routine stack.c
> > 
> > P.
> > ---
> > Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
> 
>   
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
===
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.

[Pw_forum] PP for Planar average of all |psi|^2

[Sujata Paul]

Hi,

I have a molecule adsorbed on metal[Pd-(001)] surface.
I was trying to do a Post Processing (pp.x) using "plot_num=9".
I used /espresso-4.0.4. I got this error:

%%
 from punch_plot : error # 1
 no longer implemented, see PP/plan_avg.f90
%%
So I guessed "plot_num=9" is not implemented in post processing.

After I got this error I tried the "plan_avg.x" executable with this input
file:
=
 &inputpp
prefix='*',
outdir = './'
filplot = '*.psi-plan_avg.pot',
/
=
This produced the output file without any CRASH file in the directory. The
output file stops after it wrote the usual header. In the directory there
is a "*.psi-plan_avg.pot" file but it was empty.

So I don't understand what is wrong? Please help me.

-- 
SUJATA PAUL
GRADUATE STUDENT
PHYSICS DEPARTMENT
NORTH CAROLINA STATE UNIVERSITY
USA

[Pw_forum] utilization of different Ultrasoft pseudopotentials

[Marcel Mohr]

On Fri, 27 Mar 2009, saqib.javaid at ipcms.u-strasbg.fr wrote:

>
> Dear PWSCF users,
> I have question regarding utilization of different type of Ultrasoft
> pseudopotentials. Is it correct to use different type of ultrasoft PS ( like
> rrkjus and Vanderbilt) for different atoms in a given system??? (e.g. one can
> use rrkjus PS of Cobalt and Vanderbilt PS of Mn with same XC functionals in a
> given system)

There is a similar question from beginning of this month, and the answer I 
remember is yes, as long as they use the same XC functional (as you 
stated)

However I got a question arising from this, too.

Why are rrkj pseudos sometimes called ultrasoft?
  In the book by Richard 
Martin the terms "ultra-soft" and "norm-conserving" are opposites, so only 
Vanderbuilt pseudos or (PAW) are "ultrasoft".
However Troullier-Martins and rrkj are norm-conserving and thus I 
conclude "not" ultrasoft ?!

I would greatly acknowledge any comment.

Cheers
Marcel

[Pw_forum] utilization of different Ultrasoft pseudopotentials

[saqib.jav...@ipcms.u-strasbg.fr]

Dear PWSCF users,
I have question regarding utilization of different type of Ultrasoft
pseudopotentials. Is it correct to use different type of ultrasoft PS ( like
rrkjus and Vanderbilt) for different atoms in a given system??? (e.g. one can
use rrkjus PS of Cobalt and Vanderbilt PS of Mn with same XC functionals in a
given system)

With best regards
Saqib JAVAID

PhD Student
University of Strasbourg
Strasbourg, France.


This message was sent using IMP, the Internet Messaging Program.

[Pw_forum] utilization of different Ultrasoft pseudopotentials

[Axel Kohlmeyer]

On Fri, 2009-03-27 at 15:17 +0100, Marcel Mohr wrote:
> On Fri, 27 Mar 2009, saqib.javaid at ipcms.u-strasbg.fr wrote:
> 
> >
> > Dear PWSCF users,
> > I have question regarding utilization of different type of Ultrasoft
> > pseudopotentials. Is it correct to use different type of ultrasoft PS ( like
> > rrkjus and Vanderbilt) for different atoms in a given system??? (e.g. one 
> > can
> > use rrkjus PS of Cobalt and Vanderbilt PS of Mn with same XC functionals in 
> > a
> > given system)
> 
> There is a similar question from beginning of this month, and the answer I 
> remember is yes, as long as they use the same XC functional (as you 
> stated)
> 
> However I got a question arising from this, too.
> 
> Why are rrkj pseudos sometimes called ultrasoft?

this was referring to "rrkjus" which are indeed ultrasoft.
note the additional "us".

axel.

>   In the book by Richard 
> Martin the terms "ultra-soft" and "norm-conserving" are opposites, so only 
> Vanderbuilt pseudos or (PAW) are "ultrasoft".
> However Troullier-Martins and rrkj are norm-conserving and thus I 
> conclude "not" ultrasoft ?!
> 
> I would greatly acknowledge any comment.
> 
> Cheers
> Marcel
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
===
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.

[Pw_forum] Compilation of espresso-4.0.4

[Axel Kohlmeyer]

On Fri, 2009-03-27 at 18:11 +0100, O. Baris Malcioglu wrote:

> By the way, I really advise you -not- to use "prepackaged" parallel
> environments (RPM etc.) . Download, and install yourself.

i wholeheartedly disagree with that. there are many more chances 
to mess up, if you compile yourself, particularly if you have
little experience with that, rather than how precompiled packages
are set up. it used to be different, but distribution vendors have
become very good at providing suitable packages. i know this first
hand from fedora and debian. 

cheers,
   axel.

> 
> Best,
> Baris Malcioglu
> 
> SISSA CM sector
> 
> 
> 
> 
> 
> >
> > Amos Leffler
> > ___
> > 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

-- 
===
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.

[Pw_forum] Compilation Error - Cygwin - PGI 8.0.4 Compilers

[snd2...@yahoo.com]

Dear Giannozzi,

Thanks for the reply. I tried commenting the 'stack.o' in the 'Makefile' 
present in clib/, without altering the contents of 'make.depend'. Now it 
proceeds all the way upto compiling 'pw.x', but could not find 'clib.a' and 
quit with the following error. Any suggestions will greatly be appreciated.

Thank you.

- Madan

 
 Madan Mithra .L.M
 Senior Research Fellow
 Dept.of Physics
 Indian Institute of Science
 Bangalore - 560 012
 INDIA
 .
 e-mail : mit at physics.iisc.ernet.in
: snd2mra at yahoo.com
 Phone  : 91-80-22932313(Lab)
: 91-80-22932918(Hostel-S 46)
 FAX: (080) 360 2602
 -


 Error -
Appending add_vuspsi_nc.o
Appending add_vuspsi.o
Appending add_efield.o
Appending add_bfield.o
Appending a2fmod.o
ranlib libpw.a
make[1]: *** No rule to make target `../clib/clib.a', needed by `pw.x'.  Stop.
make[1]: Leaving directory `/d/Comp/p404new/PW'
make: *** [pw] Error 2
--


- Contents of the Makefile present in clib/ --
# Makefile for clib

include ../make.sys

OBJS = \
# stack.o \
c_mkdir.o \
cptimer.o \
fft_stick.o \
indici.o \
memstat.o \
qsort.o

all : clib.a

clib.a : $(OBJS) 
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@

source :
co -l $(OBJS:.o=.c)

clean :
- rm -f clib.a *.o *.mod *.i core*

include make.depend
-


--- On Wed, 3/25/09, Paolo Giannozzi  wrote:

> From: Paolo Giannozzi 
> Subject: Re: [Pw_forum] Compilation Error - Cygwin - PGI 8.0.4 Compilers
> To: snd2mra at yahoo.com, "PWSCF Forum" 
> Date: Wednesday, March 25, 2009, 2:06 AM
> On Mar 24, 2009, at 19:58 , snd2mra at yahoo.com wrote:
> 
> > checking for dummy main to link with Fortran
> libraries... unknown
> > configure: error: linking to Fortran libraries from C
> fails
> 
> in the cvs version you may try "configure
> --disable-check"
> 
> > PGC-F-0206-Can't find include file sys/resource.h
> (stack.c: 11)
> 
> 
> clib/stack.c is used only by the Intel compiler, so you can
> just
> comment the routine stack.c
> 
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy



  

[Pw_forum] Compilation of espresso-4.0.4

[Axel Kohlmeyer]

On Fri, 2009-03-27 at 09:21 -0700, Amos Leffler wrote:
> Hi Forum,
>   I have been trying to compile espresso-4.0.4 using
> LAM/MPI-7.1.4.   The latter was correctly installed as noted by the
> program itself.  I was able to configure the espresso program in

amos,

that doesn't mean anything. can you compile a simple MPI program
written in fortran with it?  for example the 'pi' example referred 
to at one of the LAM/MPI tutorial.

> parallel mode as noted by the output of the configure file.  However,

configure only tests whether a parallel compiler wrapper is
installed and whether it can compile, link and run a simple,
non-parallel executable. it assumes that it is installed 
correctly for parallel codes if it works on a minimal serial
test. otherwise, you have much bigger problems than getting
espresso compiled.

> when I tried to use the "make all" command it started to compile but
> stopped in the file "fft_paralled.f90" on line 234 with the message
>"mpi_double_complex has no implicit type".  I have run into the
> same error with OpenMpi-1.2.9 and Axel K. thought that it was
> due to problems with the OpenMpi.  It should be noted that espresso

as i was already noting in my previous response, this is 
not a problem of OpenMPI by itself, but a problem of an 
incorrect installation. so either you must have a messed 
up the installation of openmpi, or you have an incompatible
or bogus mpif.h file somewhere where it is picked up by the 
mpi compiler wrapper. Both, OpenMPI and LAM/MPI work 
fine with espresso, and since you get the same error message
with both packages, the latter seems more likely.

> does compile properly in single mode.

that only confirms that the problem is the MPI installation.

>  Hopefully there is a simple work-around.

the simplest workaround is always to hire somebody, who knows 
about these things. the symptoms you describe are very obvious 
to check and sort out, so there should be enough people somewhere 
close to where you are located to have a look at your machine(s), 
detect what is messed up and sort it out. 

as discussed many times with people having compilation problems,
these are very difficult to sort out remotely, particularly if
there are indications of an inconsistent installation. 

it is obviously not a defect of quantum espresso by itself, or
else you would not be the only person reporting it. there are
a lot of people using either openmpi or lam/mpi.

depending on how large your deployment is, you could also consider
wiping the machine and installing a clean distribution. e.g. fedora has
been working for me out of the box (it has suitable packages for
openmpi, gfortran, atlas as part of the distribution) since version 6,
i.e. since two years ago. i'd assume that others like debian 5, ubuntu
08XX or RHEL/CentOS 5.x work just as well.

it only gets nasty, if you have to include support for a specific
high-speed interconnect or include program launching through a
specific batch system, both of which would require a custom compile.
adding support for non-native compilers to openmpi can be done without
a recompile, all you need is a suitable symlink to opal_wrapper (or
opal_wrapper-64, or /etc/alternatives/mpicc in some distros) and
a matching  

> 
>  Amos Leffler

please remember the policy of this forum
to include your affiliation. thanks.

axel.


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

-- 
===
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.

[Pw_forum] DMFT+LDA

[Huiqun Zhou]

Paolo,

Does the snapshot you indicated the same as the cvs version accessed
from SISSA's cvs root?

Huiqun
@Earth Sciences, Nanjing University, China

- Original Message - 
From: "Paolo Giannozzi" 
To: "PWSCF Forum" 
Sent: Wednesday, March 25, 2009 5:12 PM
Subject: Re: [Pw_forum] DMFT+LDA


> DdrSmiLe wrote:
> 
>> Another problem is I could not compile w90 in espresso-4.1CVS package.
>> It showed that there are something loss in W90 package.
> 
> use the link "[Download The Nightly CVS Tree Snapshot]"
> from here: ttp://qe-forge.org/scm/?group_id=10
> The CVS package you mention wss an experiment and
> might not be complete
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] utilization of different Ultrasoft pseudopotentials

[Axel Kohlmeyer]

On Fri, 2009-03-27 at 15:04 +0100, saqib.javaid at ipcms.u-strasbg.fr
wrote:
> Dear PWSCF users,
> I have question regarding utilization of different type of Ultrasoft
> pseudopotentials. Is it correct to use different type of ultrasoft PS ( like
> rrkjus and Vanderbilt) for different atoms in a given system??? (e.g. one can
> use rrkjus PS of Cobalt and Vanderbilt PS of Mn with same XC functionals in a
> given system)

yes. check out the FAQ.

a.


> With best regards
> Saqib JAVAID
> 
> PhD Student
> University of Strasbourg
> Strasbourg, France.
> 
> 
> This message was sent using IMP, the Internet Messaging Program.
> ___
> Pw_forum mailing list
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-- 
===
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.

[Pw_forum] Compilation of espresso-4.0.4

[Amos Leffler]

Hi Forum,
  I have been trying to compile espresso-4.0.4 using
LAM/MPI-7.1.4.   The latter was correctly installed as noted by the
program itself.  I was able to configure the espresso program in
parallel mode as noted by the output of the configure file.  However,
when I tried to use the "make all" command it started to compile but
stopped in the file "fft_paralled.f90" on line 234 with the message
   "mpi_double_complex has no implicit type".  I have run into the
same error with OpenMpi-1.2.9 and Axel K. thought that it was
due to problems with the OpenMpi.  It should be noted that espresso
does compile properly in single mode.
 Hopefully there is a simple work-around.

 Amos Leffler

[Pw_forum] Line 325 in bands_FS.f90

[Paolo Giannozzi]

On Mar 27, 2009, at 24:14 , Paul M. Grant wrote:

> Incidentally, a number of post-processing tools like bands_FS.f90  
> parse
> the pw.x text output files.  I wonder if future releases of PWscf  
> will preserve
> the present layout.

the layout will not change much, but from time to time there will be  
small
changes and additions. Codes that read the output file should locate
keywords and not rely on line counting. The safe way to read data is
from the data file,  though, not from the output.

P.
---
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] I can't print my bands

[Paolo Giannozzi]

On Mar 27, 2009, at 24:48 , Pieremanuele Canepa wrote:

> how Can I figure out the band gap once I got the bands calculation  
> with PWscf?

the code prints either the Fermi energy (for metals) or the difference
between the lowest unoccupied and highest occupied energy levels

---
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] DMFT+LDA

[Paolo Giannozzi]

On Mar 27, 2009, at 5:28 , Huiqun Zhou wrote:

> Does the snapshot you indicated the same as the cvs version
> accessed from SISSA's cvs root?

please?

---
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] TBPW program of Prof. Richard Martin of UIUC

[Nay Lin]

Dear all

Sorry for out of topic request for help...

Is anyone have a compiled version of TBPW code of Prof. Richard Martin of
UIUC? If you have pls send me to naylin.nll at gmail.com
I am studying coding of DFT calculation and TBPW is simple to start with.

regards
Lin
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