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 ----- Original Message ----- From: "pw forum-request" <[email protected]> To: "pw forum" <pw_forum at pwscf.org> Sent: Saturday, June 27, 2009 8:44:24 AM (GMT+0100) Europe/Berlin Subject: Pw_forum Digest, Vol 24, Issue 58 Send Pw_forum mailing list submissions to ????????pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ????????http://www.democritos.it/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to ????????pw_forum-request at pwscf.org You can reach the person managing the list at ????????pw_forum-owner at pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." 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 <[email protected]> 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 <[email protected]> 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 ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 24, Issue 55 **************************************** ?? ? ?ICC World Twenty20 England '09 exclusively on YAHOO! CRICKET http://cricket.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090626/72b41acc/attachment.html ------------------------------ Message: 2 Date: Fri, 26 Jun 2009 15:26:55 +0330 (IRST) From: leila salimi <[email protected]> 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 <[email protected]> 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" <[email protected]> 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/ ---------------------------------------------------------------- ??SISSA Webmail https://webmail.sissa.it/ ??Powered by SquirrelMail http://www.squirrelmail.org/ ------------------------------ Message: 5 Date: Fri, 26 Jun 2009 10:30:51 -0500 From: Matteo Cococcioni <[email protected]> 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 <[email protected]> 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 ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 24, Issue 58 ****************************************
