[Wien] Convergence problem
Dear Users I am running SCF calculation for Ni with lattice constant of 30 Bohr and using WC-GGA. The calculation is not converging even upto 100 iterations and more. To solve the problem I have performed following steps switched to TEMPS = 0.005 from TETRA Changed MSR1 to PRATT changed mixing factor (increase and decrease from 0.2) Thanking in advance. Dr. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Convergence problem
You almost certainly need to run spin polarized, probably MSR1 (GREED 0.1), TEMPS (room temp). The convergence is complicated for WC ( simple GGAs) due to an electronic phase transition between sp d occupation near the fixed point. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Dec 28, 2014 10:47 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear Users I am running SCF calculation for Ni with lattice constant of 30 Bohr and using WC-GGA. The calculation is not converging even upto 100 iterations and more. To solve the problem I have performed following steps switched to TEMPS = 0.005 from TETRA Changed MSR1 to PRATT changed mixing factor (increase and decrease from 0.2) Thanking in advance. Dr. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error while compiling lapw0_mpi
Dear Peter, Difficult to say: I am using a fftw module compiled by the IT manager of the supercomputer. I am going to try to solve the problem with him. Thank you for your response. Best, Pascal From: Peter Blaha pbl...@theochem.tuwien.ac.at Sent: Sat Dec 20 15:32:38 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error while compiling lapw0_mpi Not sure about this problem, but: Did you compile fftw (and openmpi) with cc or icc ?? Am 20.12.2014 um 11:05 schrieb Pascal Boulet: Dear all, I have downloaded version 14 of Wien2K. I am trying to compile it on a Intel Xeon parallel computer with ifort(13)/openmpi(1.6.3)/fftw(3.3). I am facing a problem with compiling lapw0_mpi. The error message is shown below. /usr/local/fftw-3.3-intel/include/fftw3-mpi.f03(33): error #5082: Syntax error, found ')' when expecting one of: ( * IDENTIFIER CHAR_CON_KIND_PARAM CHAR_NAM_KIND_PARAM CHARACTER_CONSTANT ... integer(), value :: comm --^ The other lapwX_mpi packages compile fine and work well. Has anyone seen this message before? Thank you for your help. Pascal For sake of completeness here are the various compilation options: Compilers: ifort/cc/mpif90 Parallel options: setenv TASKSET no setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ » Compiler options and libraries: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FFTW_OPT:-DFFTW3 -I/usr/local/fftw-3.3-intel/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/usr/local/fftw-3.3-intel/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Pascal Boulet -- pascal.bou...@univ-amu.fr mailto:pascal.bou...@univ-amu.fr Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen F-13397 Marseille Cedex 20 Tel.: +33 413.55.18.10 Fax: +33 413.55.18.50 http://allos.up.univ-mrs.fr/pascal/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error while compiling lapw0_mpi
符徳勝 2014/12/29 3:12、Pascal BOULET pascal.bou...@univ-amu.fr のメッセージ: Dear Peter, Difficult to say: I am using a fftw module compiled by the IT manager of the supercomputer. I am going to try to solve the problem with him. Thank you for your response. Best, Pascal From: Peter Blaha pbl...@theochem.tuwien.ac.at Sent: Sat Dec 20 15:32:38 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error while compiling lapw0_mpi Not sure about this problem, but: Did you compile fftw (and openmpi) with cc or icc ?? Am 20.12.2014 um 11:05 schrieb Pascal Boulet: Dear all, I have downloaded version 14 of Wien2K. I am trying to compile it on a Intel Xeon parallel computer with ifort(13)/openmpi(1.6.3)/fftw(3.3). I am facing a problem with compiling lapw0_mpi. The error message is shown below. /usr/local/fftw-3.3-intel/include/fftw3-mpi.f03(33): error #5082: Syntax error, found ')' when expecting one of: ( * IDENTIFIER CHAR_CON_KIND_PARAM CHAR_NAM_KIND_PARAM CHARACTER_CONSTANT ... integer(), value :: comm --^ The other lapwX_mpi packages compile fine and work well. Has anyone seen this message before? Thank you for your help. Pascal For sake of completeness here are the various compilation options: Compilers: ifort/cc/mpif90 Parallel options: setenv TASKSET no setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ » Compiler options and libraries: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FFTW_OPT:-DFFTW3 -I/usr/local/fftw-3.3-intel/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/usr/local/fftw-3.3-intel/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Pascal Boulet -- pascal.bou...@univ-amu.fr mailto:pascal.bou...@univ-amu.fr Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen F-13397 Marseille Cedex 20 Tel.: +33 413.55.18.10 Fax: +33 413.55.18.50 http://allos.up.univ-mrs.fr/pascal/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
