[Pw_forum] Pseudo-potential cutoff recommendations
On Wed, 29 Oct 2008, JR Schmidt wrote: JRS> Is there an simple mechanism that can be used to estimate a reasonable JRS> cutoff energy for a given pseudo-potential? I realize that these values JRS> need to be checked for convergence, but I would like to at least get a JRS> reasonable starting point. It appears that there are fields stored in JRS> the pseudo-potential files that are supposed to give "reasonable" JRS> defaults for both the wavefunction and density KE cutoffs, but they seem JRS> to be always zero in every case I have checked. yep. these cannot be easily detected automatically. one can derive some estimates during the generation procedure though and UPF files generated in version 2 file format contain this value. however, different properties converge differently with the size of the basis set (wfc and density cutoffs). and obviously nobody cared to edit the old files. in general there are some rough guidelines: ultra-soft pseudopotentials require usually about 30-50 ry wavefunction cutoff and 6-10 times the density cutoff. norm-conserving pseudopotentials generally require higher wavefunction cutoffs, say, 60-120ry sometimes even more, sometimes (e.g. Si) less and there is no gain from changing the density cutoff. forces generally converge faster than total energies or the stress tensor. energy differences also tend to converge fast. JRS> I'm guessing a possible answer is to run a calculation on the isolated JRS> atom for each atom type. However this seems like something that would usually a good estimate is done with a small bulk system with a proper k-point sampling. checking the E/V curve for different cutoffs is a frequent test for pseudos. JRS> have been done previously for each pseudo-potential and tabulated somewhere. feel free to start such a table. JRS> Please forgive me if this question comes up frequently, but I couldn't JRS> find an easy mechanism to search the archives. you can (ab)use google. adding "site:democritos.it" to your query will search only the server where the mailing list is currently archived. there also is a FAQ on the wiki at http://www.quantum-espresso.org cheers, axel. JRS> JRS> -- === 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] Pseudo-potential cutoff recommendations
Is there an simple mechanism that can be used to estimate a reasonable cutoff energy for a given pseudo-potential? I realize that these values need to be checked for convergence, but I would like to at least get a reasonable starting point. It appears that there are fields stored in the pseudo-potential files that are supposed to give "reasonable" defaults for both the wavefunction and density KE cutoffs, but they seem to be always zero in every case I have checked. I'm guessing a possible answer is to run a calculation on the isolated atom for each atom type. However this seems like something that would have been done previously for each pseudo-potential and tabulated somewhere. Please forgive me if this question comes up frequently, but I couldn't find an easy mechanism to search the archives. -- J.R. Schmidt Assistant Professor of Chemistry Room 8305D Department of Chemistry University of Wisconsin-Madison 1101 University Ave Madison, WI 53706 Phone: (608) 262-2996 Fax: (608) 262-9918 E-mail: schmidt at chem.wisc.edu http://www.chem.wisc.edu/people/profiles/schmidt.php
[Pw_forum] Espresso-4.0.2 compilation problem
Dear PWscf user: I am trying to compile Espresso-4.0.2 using the Portland Complier, PGI 7.0-4 in 64 bit mode. The cluster that I am trying to run it on has an x86-64 architecture with AMD opteron CPUs. When I run the configure script it reads as follows: The following libraries have been found: BLAS_LIBS=-lacml LAPACK_LIBS=-lacml FFT_LIBS= -lfftw Please check if this is what you expect. If any libraries are missing, you may specify a list of directories to search and retry, as follows: ./configure LIBDIRS="list of directories, separated by spaces" Parallel environment detected successfully. Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). configure: success = But, when I try the "make all" command, it gave me the following error message: mpif90 -fast -r8 -D__PGI -D__FFTW -D__MPI -D__PARA -I../include -I./ -I../Modules -I../iotk/src -I../PW -I../PH -c iotk_dat+LOGICAL4_6.F90 -o iotk_dat+LOGICAL4_6.o cpp -P -traditional -D__PGI -D__FFTW -D__MPI -D__PARA -I../include iotk_dat+REAL1_0.f90 -o iotk_dat+REAL1_0.F90 mpif90 -fast -r8 -D__PGI -D__FFTW -D__MPI -D__PARA -I../include -I./ -I../Modules -I../iotk/src -I../PW -I../PH -c iotk_dat+REAL1_0.F90 -o iotk_dat+REAL1_0.o /tmp/pgf90Ry5gbK3rFq_1.s: Assembler messages: /tmp/pgf90Ry5gbK3rFq_1.s:4465: Error: no such instruction: `movntss %xmm0,-28(%rdx)' /tmp/pgf90Ry5gbK3rFq_1.s:4468: Error: no such instruction: `movntss %xmm1,-24(%rdx)' /tmp/pgf90Ry5gbK3rFq_1.s:4472: Error: no such instruction: `movntss %xmm0,-20(%rdx)' /tmp/pgf90Ry5gbK3rFq_1.s:4474: Error: no such instruction: `movntss %xmm1,-16(%rdx)' /tmp/pgf90Ry5gbK3rFq_1.s:4478: Error: no such instruction: `movntss %xmm0,-12(%rdx)' /tmp/pgf90Ry5gbK3rFq_1.s:4480: Error: no such instruction: `movntss %xmm1,-8(%rdx)' /tmp/pgf90Ry5gbK3rFq_1.s:4484: Error: no such instruction: `movntss %xmm0,-4(%rdx)' /tmp/pgf90Ry5gbK3rFq_1.s:4486: Error: no such instruction: `movntss %xmm1,(%rdx)' make[2]: *** [iotk_dat+REAL1_0.o] Error 2 make[2]: Leaving directory `/home/olh/espresso-4.0.2/iotk/src' make[1]: *** [lib+util] Error 2 make[1]: Leaving directory `/home/olh/espresso-4.0.2/iotk' make: *** [libiotk] Error 2 = Does anyone have an idea on how to proceed? I have already checked the PWscf list, but I could not find any answers for this problem. Thanks for your help Lihui Ou -- == Lihui Ou PH.D Candidate in Electrochemistry College of Chemistry and Molecular Science Wuhan University,430072,Hubei Province,China E-mail:oulihui666 at 126.com == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081029/7b715c02/attachment.htm
[Pw_forum] desc_init
On Wed, 29 Oct 2008, Lazaro Calderin wrote: LC> Hello everyone, LC> LC> Is there any special reason for the subroutine desc_init to be in more LC> than one file ( PW/regterg.f90, PW/cegterg.f90, PW/rotate_wfc_k.f90, LC> PW/rotate_wfc_gamma.f90) ? LC> LC> That gives the following errors for linkers that do not accept symbol LC> multi definition by default. lazaro, this looks like a broken compiler (which one? what platform? etc.). those are "contained" functions, i.e they should not be globally visible. cheers, axel. LC> LC> The errors are (versions 4.0.2 and 4.0.3): LC> LC> ld: fatal: symbol `__DESC_INIT$COOR_IP$1' is multiply-defined: LC> (file libpw.a(cegterg.o) type=OBJT; file libpw.a(regterg.o) LC> type=OBJT); LC> ld: fatal: symbol `__DESC_INIT$RANK$1' is multiply-defined: LC> (file libpw.a(cegterg.o) type=OBJT; file libpw.a(regterg.o) LC> type=OBJT); LC> ld: fatal: symbol `__DESC_INIT$COOR_IP$1' is multiply-defined: LC> (file libpw.a(cegterg.o) type=OBJT; file libpw.a(rotate_wfc_k.o) LC> type=OBJT); LC> ld: fatal: symbol `__DESC_INIT$RANK$1' is multiply-defined: LC> (file libpw.a(cegterg.o) type=OBJT; file libpw.a(rotate_wfc_k.o) LC> type=OBJT); LC> ld: fatal: symbol `__DESC_INIT$COOR_IP$1' is multiply-defined: LC> (file libpw.a(cegterg.o) type=OBJT; file LC> libpw.a(rotate_wfc_gamma.o) type=OBJT); LC> ld: fatal: symbol `__DESC_INIT$RANK$1' is multiply-defined: LC> (file libpw.a(cegterg.o) type=OBJT; file LC> libpw.a(rotate_wfc_gamma.o) type=OBJT); LC> LC> A work around is to use -z muldefs for ld. not sure if that is a good idea. LC> LC> LC> Thanks, L. LC> LC> -- === 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] phonon dispersion jagged
On Oct 28, 2008, at 12:46 , Ante Bilic wrote: > The calculated dispersion curves were in very good agreement > with those in the literature, except they look shockingly ugly! For > some reason they are not smooth, but rather jagged. are you by any chance running a version later than July 1st (v.4.0.1 and later)? I am afraid that a change I recently made: http://www.democritos.it:/O-sesame/rlog?f=O-sesame/PH/rigid.f90 in order to fix a possible bug and to speedup calculations obeyed the "bug sum rule", i.e. one bug fixed, one new bug added (thanks to Andrea Dal Corso for noticing this). Please change the two instructions at lines 92 and 124 of file PH/rigid.f90: if (geg > 0.0 .and. geg < gmax ) then into if (geg > 0.0 .and. geg/alph/4.0_DP < gmax ) then recompile q2r.x, re-run the "q2r.x" part, report if this fixes your (and Serge's) problem Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] no scalar fft driver specified errors
duce a dynamical library, # for Mac OS-X with PowerPC and xlf compiler. In all other cases # ARFLAGS_DYNAMIC = $(ARFLAGS) AR = ar ARFLAGS= ruv ARFLAGS_DYNAMIC= ruv # ranlib command. If ranlib is not needed (it isn't in most cases) use # RANLIB = echo RANLIB = ranlib # all internal and external libraries - do not modify LIBOBJS= ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a LIBS = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081029/2200db42/attachment.htm
[Pw_forum] desc_init
Hello everyone, Is there any special reason for the subroutine desc_init to be in more than one file ( PW/regterg.f90, PW/cegterg.f90, PW/rotate_wfc_k.f90, PW/rotate_wfc_gamma.f90) ? That gives the following errors for linkers that do not accept symbol multi definition by default. The errors are (versions 4.0.2 and 4.0.3): ld: fatal: symbol `__DESC_INIT$COOR_IP$1' is multiply-defined: (file libpw.a(cegterg.o) type=OBJT; file libpw.a(regterg.o) type=OBJT); ld: fatal: symbol `__DESC_INIT$RANK$1' is multiply-defined: (file libpw.a(cegterg.o) type=OBJT; file libpw.a(regterg.o) type=OBJT); ld: fatal: symbol `__DESC_INIT$COOR_IP$1' is multiply-defined: (file libpw.a(cegterg.o) type=OBJT; file libpw.a(rotate_wfc_k.o) type=OBJT); ld: fatal: symbol `__DESC_INIT$RANK$1' is multiply-defined: (file libpw.a(cegterg.o) type=OBJT; file libpw.a(rotate_wfc_k.o) type=OBJT); ld: fatal: symbol `__DESC_INIT$COOR_IP$1' is multiply-defined: (file libpw.a(cegterg.o) type=OBJT; file libpw.a(rotate_wfc_gamma.o) type=OBJT); ld: fatal: symbol `__DESC_INIT$RANK$1' is multiply-defined: (file libpw.a(cegterg.o) type=OBJT; file libpw.a(rotate_wfc_gamma.o) type=OBJT); A work around is to use -z muldefs for ld. Thanks, L. -- Lazaro Calderin Department of Physics Queen's University Kingston, Ontario K7L 3N6, Canada +1 613 533 6000 ext 74811 calderin at physics.queensu.ca
[Pw_forum] phonon dispersion jagged
Dear Paolo, I did a very quick test. Yes, now the problem is fixed and the dispersion curves are smooth again. Thank you and, I guess, thanks to Andrea as well, S. Paolo Giannozzi wrote: > > On Oct 28, 2008, at 12:46 , Ante Bilic wrote: > >> The calculated dispersion curves were in very good agreement >> with those in the literature, except they look shockingly ugly! For >> some reason they are not smooth, but rather jagged. > > are you by any chance running a version later than July 1st (v.4.0.1 > and later)? I am afraid that a change I recently made: > http://www.democritos.it:/O-sesame/rlog?f=O-sesame/PH/rigid.f90 > in order to fix a possible bug and to speedup calculations obeyed the > "bug sum rule", i.e. one bug fixed, one new bug added (thanks to > Andrea Dal Corso for noticing this). Please change the two > instructions at lines 92 and 124 of file PH/rigid.f90: >if (geg > 0.0 .and. geg < gmax ) then > into > if (geg > 0.0 .and. geg/alph/4.0_DP < gmax ) then > recompile q2r.x, re-run the "q2r.x" part, report if this fixes your (and > Serge's) problem > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > -- * Serge M. Nakhmanson phone: (630) 252-5205 Assistant Scientist fax: (630) 252-4798 MSD-212, Rm. C-224 Argonne National Laboratory 9700 S. Cass Ave. Argonne, IL 60439 *
[Pw_forum] no scalar fft driver specified errors
On Oct 29, 2008, at 9:35 , Zhong-Li Liu wrote: > from cfft3d : error # 1 > no scalar fft driver specified if you have ESSL, you need -D__ESSL (or -D__LINUX_ESSL if you have one of those strange recent IBM machines) > The following is my make.sys file. produced by "configure"? if so, please provide details of the version of q-e you are using, of your machine, and the config.log file Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Espresso-4.0.2 compilation problem
On Oct 29, 2008, at 10:53 , oulihui666 wrote: > mpif90 -fast -r8 -D__PGI -D__FFTW -D__MPI -D__PARA -I../include - > I./ -I./Modules -I../iotk/src -I../PW -I../PH -c iotk_dat > +REAL1_0.F90 -o iotk_dat+REAL1_0.o > /tmp/pgf90Ry5gbK3rFq_1.s: Assembler messages: > /tmp/pgf90Ry5gbK3rFq_1.s:4465: Error: no such instruction: `movntss > %xmm0,-28(%rdx)' this falls into the category "internal compiler error" and has the same solution: get a compiler that works Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] full-relativistic PP
Dear pwscf users, I need fully relativistic pseudopotentials for these elements: Rh, Fe, Ni, Ag, Cd and Au. I would be grateful If anybody has any of them and willing to share. Thanx n regards, Mighfar Imam
[Pw_forum] Paw pseudo-potential for Ti
Jes?s Cruz ha scritto: > Dear pwscf users >Does anyone have generated a paw pseudopotential for Ti? would you > share the UPF file and/or the ld1 input file. I have one with semicore state in valence. I'm running some basic tests on it right now, then I'll send it to you. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/
[Pw_forum] Pseudopotential for Co
Dear pwscf users, I need fully relativistic pseudopotentials for Co. I tried to build one, but it has not been good. If anyone can help me, I would be grateful. ? Sincerely, A. S. Santos Novos endere?os, o Yahoo! que voc? conhece. Crie um email novo com a sua cara @ymail.com ou @rocketmail.com. http://br.new.mail.yahoo.com/addresses -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081029/1f9243f2/attachment.htm
