[Pw_forum] Pw_forum Digest, Vol 24, Issue 58

leila salimi l.salimi at ph.iut.ac.ir
Mon Jun 29 18:47:11 CEST 2009


Dear Lorenzo,
Thanks for your suggestion, I've implemented what you have suggested, everything was compiled and I've run a test on example03.
I'm getting this error:

from ewald : error #         1
     optimal alpha not found

what should I do now?

Kind Regards,
Leila Salimi
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Subject: Pw_forum Digest, Vol 24, Issue 58

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Today's Topics:

   1. Re: Pw_forum Digest, Vol 24, Issue 55 (ambavale sagar)
   2. Installation pwscf (leila salimi)
   3. install pwscf (leila salimi)
   4. Re: install pwscf (Lorenzo Paulatto)
   5. Re: Constrained U calculations (Matteo Cococcioni)
   6. reversible transition (Bipul Rakshit)


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

Message: 1
Date: Fri, 26 Jun 2009 13:09:15 +0530 (IST)
From: ambavale sagar <sagarambavale at yahoo.co.in>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 24, Issue 55
To: pw_forum at pwscf.org
Message-ID: <660990.34611.qm at web94610.mail.in2.yahoo.com>
Content-Type: text/plain; charset="utf-8"

Dear Sir,
Thank you very much for your kind guidance. I will do the exercise.

best regards
Sagar




________________________________
Message: 6
Date: Thu, 25 Jun 2009 07:40:12 -0400
From: Nicola Marzari <marzari at MIT.EDU>
Subject: Re: [Pw_forum] energy origin in espresso
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <4A43621C.8030509 at mit..edu>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Paolo Giannozzi wrote:

>> then one have to use a common reference to compare
>> the levels of different calculations. For this purpose one
>> can use e.g. take a hydrogen molecule 10 ? away from
>> the slab or molecule, whose bonding orbital can be taken
>> as reference.
> 
> yes, this is a simple way to find a common alignment


Dear Ambavale,


to elaborate on Paolo's comment: this is one of the two common
ways to do it. The other would be to do a plot of the electrostatic
potential - far away form the slab it will become flat (unless your
slab, e.g., has a surface dipole - then you'll learn you have
a small problem, and need to be careful about electrostatic
interactions between different charges).

But suppose it will become flat - that will point to the reference
zero energy of that calculation. You redo this for all calculations,
and you have reference points of each of them.

Use this approach, and the one where you add the hydrogen molecule.
Do they give you the same results ? In principle they should - if they
do not, you need to figure out what is the problem, and in the process 
you learn a lot about accuracy.

Warmly recommended,

            nicola

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


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Message: 2
Date: Fri, 26 Jun 2009 15:26:55 +0330 (IRST)
From: leila salimi <l.salimi at ph.iut.ac.ir>
Subject: [Pw_forum] Installation pwscf
To: pw <pw_forum-request at pwscf.org>, pw forum <pw_forum at pwscf.org>
Message-ID: <1041016.119301246017415311.JavaMail.root at mta.iut.ac.ir>
Content-Type: text/plain; charset=utf-8

Hi everybody,
I have been trying to install the code "espresso-4.0.5" on IBM pSeries 575, a clustered SMP (Symmetric Multiprocessing) system.
When I issue ./configure , every things are OK. (configure: success).
However, when I run (make pwall) I always get the error.

mpfort  -o ph.x phonon.o \ 
        ../Modules/atom.o ../Modules/autopilot.o ../Modules/basic_algebra_routines.o ../Modules/bfgs_module.o ../Modules/berry_phase.o ../Modules/cell_base.o ../Modules/check_stop.o ../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o ../Modules/control_flags.o ../Modules/descriptors.o ../Modules/dspev_drv.o ../Modules/electrons_base.o../Modules/error_handler.o ../Modules/exc_t.o ../Modules/fft_base.o ../Modules/fft_parallel.o ../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o ../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o ../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o ../Modules/metadyn_base.o ../Modules/metadyn_io.o ../Modules/metadyn_vars.o ../Modules/metagga.o ../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o ../Modules/mp_base.o ../Modules/parallel_include.o ../Modules/parameters.o ../Modules/parser.o ../Modules/path_base.o ../Modules/path_formats.o ../Modules/path_variables
 .o ../Modules/path_opt_routines.o ../Modules/path_io_routines.o ../Modules/path_reparametrisation.o ../Modules/paw_variables.o ../Modules/printout_base.o ../Modules/pseudo_types.o ../Modules/ptoolkit.o ../Modules/radial_grids.o ../Modules/random_numbers.o ../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/read_ncpp.o ../Modules/read_uspp.o ../Modules/read_upf_v1.o ../Modules/read_upf_v2.o ../Modules/recvec.o ../Modules/splinelib.o ../Modules/stick_base.o ../Modules/shmem_include.o ../Modules/task_groups.o ../Modules/timestep.o ../Modules/upf_to_internal.o ../Modules/upf.o ../Modules/uspp.o ../Modules/version.o ../Modules/vxc_t.o ../Modules/vxcgc.o ../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/write_upf_v2.o ../Modules/xml_io_base.o ../Modules/zhpev_drv.o libph.a ../PW/libpw.a ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a /sara/sw/lapack/3.1.1/lib/liblapack.a /sara/sw/blas/1.0/lib/libblas.a /sara/sw/fftw3/3.1.2/lib/libfftw3f.a
   -lmassvp4_64 -lmass_64 
/opt/ibmcmp/xlmass/5.0/lib64/libmass_64.a(erfc.s64.o): In function `_erfc': 
erfc.c:(.opd+0x0): multiple definition of `erfc' 
../flib/flib.a(erf.o):(.opd+0x18): first defined here 
ld: Warning: size of symbol `erfc' changed from 616 in ../flib/flib.a(erf.o) to 1256 in /opt/ibmcmp/xlmass/5.0/lib64/libmass_64.a(erfc.s64.o) 
make[1]: *** [ph.x] Error 1 
make[1]: Leaving directory `/gpfs/h04/mokhles/espresso-4.0.5/PH' 
make: *** [ph] Error 2 

when I check example03 with pw.x I get this error:
from  cfft3d  : error #         1 
      no scalar fft driver specified

Can someone give some solution to me?

Leila Salimi
Isfahan University of Technology, Iran


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

Message: 3
Date: Fri, 26 Jun 2009 16:10:42 +0330 (IRST)
From: leila salimi <l.salimi at ph.iut.ac.ir>
Subject: [Pw_forum] install pwscf
To: pw forum <pw_forum at pwscf.org>
Message-ID: <13218721.119791246020042354.JavaMail.root at mta.iut.ac.ir>
Content-Type: text/plain; charset=utf-8

Hi everybody, 
I have been trying to install the code "espresso-4.0.5" on IBM pSeries 575, a clustered SMP (Symmetric Multiprocessing) system. 
When I issue ./configure , every things are OK. (configure: success). 
However, when I run (make pwall) I always get the error. 

mpfort  -o ph.x phonon.o \ 
        ../Modules/atom.o ../Modules/autopilot.o ../Modules/basic_algebra_routines.o ../Modules/bfgs_module.o ../Modules/berry_phase.o ../Modules/cell_base.o ../Modules/check_stop.o ../Modules/clocks.o ../Modules/constants.o ../Modules/constraints_module.o ../Modules/control_flags.o ../Modules/descriptors.o ../Modules/dspev_drv.o ../Modules/electrons_base.o../Modules/error_handler.o ../Modules/exc_t.o ../Modules/fft_base.o ../Modules/fft_parallel.o ../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o ../Modules/input_parameters.o ../Modules/io_files.o ../Modules/io_global.o ../Modules/ions_base.o ../Modules/ions_nose.o ../Modules/kind.o ../Modules/metadyn_base.o ../Modules/metadyn_io.o ../Modules/metadyn_vars.o ../Modules/metagga.o ../Modules/mp_global.o ../Modules/mp_wave.o ../Modules/mp.o ../Modules/mp_base.o ../Modules/parallel_include.o ../Modules/parameters.o ../Modules/parser.o ../Modules/path_base.o ../Modules/path_formats.o ../Modules/path_variables
 .o ../Modules/path_opt_routines.o ../Modules/path_io_routines.o ../Modules/path_reparametrisation.o ../Modules/paw_variables.o ../Modules/printout_base.o ../Modules/pseudo_types.o ../Modules/ptoolkit.o ../Modules/radial_grids.o ../Modules/random_numbers.o ../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/read_ncpp.o ../Modules/read_uspp.o ../Modules/read_upf_v1.o ../Modules/read_upf_v2.o ../Modules/recvec.o ../Modules/splinelib.o ../Modules/stick_base.o ../Modules/shmem_include.o ../Modules/task_groups.o ../Modules/timestep.o ../Modules/upf_to_internal.o ../Modules/upf.o ../Modules/uspp.o ../Modules/version.o ../Modules/vxc_t.o ../Modules/vxcgc.o ../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/write_upf_v2.o ../Modules/xml_io_base.o ../Modules/zhpev_drv.o libph.a ../PW/libpw.a ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a /sara/sw/lapack/3.1.1/lib/liblapack.a /sara/sw/blas/1.0/lib/libblas.a /sara/sw/fftw3/3.1.2/lib/libfftw3f.a
   -lmassvp4_64 -lmass_64 
/opt/ibmcmp/xlmass/5.0/lib64/libmass_64.a(erfc.s64.o): In function `_erfc': 
erfc.c:(.opd+0x0): multiple definition of `erfc' 
../flib/flib.a(erf.o):(.opd+0x18): first defined here 
ld: Warning: size of symbol `erfc' changed from 616 in ../flib/flib.a(erf.o) to 1256 in /opt/ibmcmp/xlmass/5.0/lib64/libmass_64.a(erfc.s64.o) 
make[1]: *** [ph.x] Error 1 
make[1]: Leaving directory `/gpfs/h04/mokhles/espresso-4.0.5/PH' 
make: *** [ph] Error 2 

when I check example03 with pw.x I get this error: 
from  cfft3d  : error #         1 
      no scalar fft driver specified 

Can someone give some solution to me? 

Leila Salimi 
Isfahan University of Technology, Iran


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

Message: 4
Date: Fri, 26 Jun 2009 15:14:05 +0200 (CEST)
From: "Lorenzo Paulatto" <paulatto at sissa.it>
Subject: Re: [Pw_forum] install pwscf
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID: <59873.151.65.44.46.1246022045.squirrel at webmail.sissa.it>
Content-Type: text/plain;charset=iso-8859-1


On Fri, June 26, 2009 14:40, leila salimi wrote:
>  /opt/ibmcmp/xlmass/5.0/lib64/libmass_64.a(erfc.s64.o): In function
>  `_erfc':
>  erfc.c:(.opd+0x0): multiple definition of `erfc'
>  ../flib/flib.a(erf.o):(.opd+0x18): first defined here

Dear Leila,
it looks like new version of the IBM libraries has started to include the
erf function, in order to work-around the problem you should:
1. edit flib/Makefile and remove the line
erf.o \
2. remove the file flib/flib.a
3. recompile

>  when I check example03 with pw.x I get this error:
>  from  cfft3d  : error #         1
>        no scalar fft driver specified

Open make.sys with a text editor, and check that -D__ESSL appears in the
definition of the variable FDFLAGS. If it does not, than add it (please
note that it is a comma-separated list). Than make clean and recompile.


>  Can someone give some solution to me?

Try what I suggested and please report if it works, also please provide
the full output of configure, and the make.sys, so we can try and fix it
in time for the next version of quantum-espresso.

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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

Message: 5
Date: Fri, 26 Jun 2009 10:30:51 -0500
From: Matteo Cococcioni <matteo at umn.edu>
Subject: Re: [Pw_forum] Constrained U calculations
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <4A44E9AB.5040707 at umn.edu>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed


Dear Ali,

to apply the localized perturbation you don't need extra features. you 
just need to set Hubbard_alpha to some finite (small) value
in the input of  pwscf.
You need, however, some post-processing codes to extract U from your 
calculations. these are contained in a Vlab tutorial linked
from the webpage of quantum-espresso.

Hope this helps.

Matteo


Ali Tavana wrote:
> Dear all,
>
> I want to calculate ab initio, the Hubbard U, used in the LSDA+U calculations. The linear response method mentioned in the Cococcioni et al.'s paper seems to be a non-standard method for QE. I mean specially the application of localized perturbation (Delta V) needs some thing to be done by other tools. So my question is that is there any other method of U calculation (non-LR) already examined with QE or is using the traditional LR method much simpler than what I supposed it to be?
>
> Thanks,
> Ali
>
>
>       
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



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

Message: 6
Date: Sat, 27 Jun 2009 00:17:15 +0530
From: Bipul Rakshit <bipulrr at gmail.com>
Subject: [Pw_forum] reversible transition
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
        <3a749910906261147x72398ae6t909a42f1e32ccc8a at mail.gmail.com>
Content-Type: text/plain; charset=ISO-8859-1

Dear PWSCF users,
I am reading one paper Solid State Communications 149 (2009) 689
In which the author study the high pressure phase of Mg2Si, there he
write a sentence

"Both the structural phase transitions are of first-order nature and
are reversible."

But can anybody give me idea, how theoretically we determine whether
the transitions are reversible or not?

thanks
-- 
Bipul Rakshit
PhD Student,
Barkatullah University,
Bhopal 462026,
MP, India


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