[Wien] treshold in rstruc.f
The case.struct that is pasted hereafter leads to a 'negative position in rstruc. Please report.' error. There is indeed a slightly negative value (-7e-7) generated by atom Si7 in case.outputs. 'x patchsymm' leads to very small numbers (1e-15 to 1e-16), which -- if I interpret that output correctly -- probably means that there is nothing really wrong with the coordinates as such. Is it correct to conclude that the -1e-7 treshold for which rstruc.f tests (line 400) is a little too strict? Can it be safely weakened to -1e-6? Thanks, Stefaan octavetmp R 10 166 R-3m RELA 29.230963 29.230963 35.800472 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 K 1NPT= 781 R0=0.5000 RMT=2.0200 Z: 19.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.93762402 Y=0.43725325 Z=0.93762402 MULT= 6 ISPLIT= 8 -2: X=0.93762402 Y=0.93762402 Z=0.43725325 -2: X=0.43725325 Y=0.93762402 Z=0.93762402 -2: X=0.56274675 Y=0.06237598 Z=0.06237598 -2: X=0.06237598 Y=0.06237598 Z=0.56274675 -2: X=0.06237598 Y=0.56274675 Z=0.06237598 Si1NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000-0.500 0.8660254 0.000-0.8660254-0.500 1.000 0.000 0.000 ATOM -3: X=0.43800362 Y=0.43800362 Z=0.93749774 MULT= 6 ISPLIT= 8 -3: X=0.93749774 Y=0.43800362 Z=0.43800362 -3: X=0.43800362 Y=0.93749774 Z=0.43800362 -3: X=0.56199638 Y=0.56199638 Z=0.06250226 -3: X=0.56199638 Y=0.06250226 Z=0.56199638 -3: X=0.06250226 Y=0.56199638 Z=0.56199638 Si2NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -4: X=0.43762170 Y=0.43762170 Z=0.43762170 MULT= 2 ISPLIT= 4 -4: X=0.56237830 Y=0.56237830 Z=0.56237830 Si3NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.81157033 Y=0.81157033 Z=0.56000984 MULT= 6 ISPLIT= 8 -5: X=0.56000984 Y=0.81157033 Z=0.81157033 -5: X=0.81157033 Y=0.56000984 Z=0.81157033 -5: X=0.18842967 Y=0.18842967 Z=0.43999016 -5: X=0.18842967 Y=0.43999016 Z=0.18842967 -5: X=0.43999016 Y=0.18842967 Z=0.18842967 Si4NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -6: X=0.81347133 Y=0.31115295 Z=0.56242778 MULT=12 ISPLIT= 8 -6: X=0.56242778 Y=0.81347133 Z=0.31115295 -6: X=0.31115295 Y=0.56242778 Z=0.81347133 -6: X=0.68884705 Y=0.18652867 Z=0.43757222 -6: X=0.18652867 Y=0.43757222 Z=0.68884705 -6: X=0.43757222 Y=0.68884705 Z=0.18652867 -6: X=0.18652867 Y=0.68884705 Z=0.43757222 -6: X=0.43757222 Y=0.18652867 Z=0.68884705 -6: X=0.68884705 Y=0.43757222 Z=0.18652867 -6: X=0.31115295 Y=0.81347133 Z=0.56242778 -6: X=0.81347133 Y=0.56242778 Z=0.31115295 -6: X=0.56242778 Y=0.31115295 Z=0.81347133 Si5NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.31310956 Y=0.31310956 Z=0.56488635 MULT= 6 ISPLIT= 8 -7: X=0.56488635 Y=0.31310956 Z=0.31310956 -7: X=0.31310956 Y=0.56488635 Z=0.31310956 -7: X=0.68689044 Y=0.68689044 Z=0.43511365 -7: X=0.68689044 Y=0.43511365 Z=0.68689044 -7: X=0.43511365 Y=0.68689044 Z=0.68689044 Si6NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -8: X=0.80483080 Y=0.80483080 Z=0.06047171 MULT= 6 ISPLIT= 8 -8: X=0.06047171 Y=0.80483080 Z=0.80483080 -8: X=0.80483080 Y=0.06047171 Z=0.80483080 -8: X=0.19516920 Y=0.19516920 Z=0.93952829 -8: X=0.19516920 Y=0.93952829 Z=0.19516920 -8: X=0.93952829 Y=0.19516920 Z=0.19516920 Si7NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -9: X=0.81507525 Y=0.31041547 Z=0.06274433
[Wien] Related to Installtion
Dear Sir I want to download WIEN2k_11 in ubuntu 10.04 getting these Compile time errors Compile time errors (if any) were: SRC_aim/compile.msg:make[1]: *** [aim] Error 1 SRC_aim/compile.msg:make: *** [real] Error 2 SRC_aim/compile.msg:make[1]: *** [aimc] Error 1 SRC_aim/compile.msg:make: *** [complex] Error 2 SRC_dipan/compile.msg:make: *** [dipan] Error 1 SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1 SRC_filtvec/compile.msg:make: *** [real] Error 2 SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1 SRC_filtvec/compile.msg:make: *** [complex] Error 2 SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 SRC_lapw1/compile.msg:make: *** [complex] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [real] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [complex] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1 SRC_lapw7/compile.msg:make: *** [real] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1 SRC_lapw7/compile.msg:make: *** [complex] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1 SRC_lapwdm/compile.msg:make: *** [real] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1 SRC_lapwdm/compile.msg:make: *** [complex] Error 2 SRC_lapwso/compile.msg:make: *** [lapwso] Error 1 SRC_mini/compile.msg:make: *** [mini] Error 1 SRC_mixer/compile.msg:make: *** [mixer] Error 1 SRC_pairhess/compile.msg:make: *** [pairhess] Error 1 SRC_qtl/compile.msg:make: *** [qtl] Error 1 SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1 SRC_structeditor/compile.msg:make: *** [all] Error 2 SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:Error: Unclassifiable statement at (1) SRC_telnes3/compile.msg:make: *** [describetask.o] Error 1 SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1 SRC_vecpratt/compile.msg:make: *** [real] Error 2 SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1 SRC_vecpratt/compile.msg:make: *** [complex] Error 2 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1 Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Related to Installtion
I want to download WIEN2k_11 in ubuntu 10.04 getting these Compile time errors Do first what is suggested at the bottom of your message : Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. That will give you information on what went wrong. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Related to WIEN Installation
Dear Sir - I am running wien version WIEN2k_11 on a machine of type INTEL Dual Core with operating system Ubuntu, fortran compiler gfortran and math libraries GotoBLAS2. - The purpose of my calculations is to get quantity band structure, - I am running TiC example after init_lapw calculation i am getting problem in run_lapw . -- cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI hup: Command not found. lapw0: Command not found. stop error so i see the installation again i found that errors in compaling lapw gfortran: llapack: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory make[1]: *** [vecprattc] Error 1 make[1]: Leaving directory `/home/nrl/WIEN/SRC_vecpratt' make: *** [complex] Error 2 SRC_w2web ... make: *** No rule to make target `clean'. Stop. make: *** No targets. Stop. SRC_structeditor/SRC_lib ... make: *** No rule to make target `clean'. Stop. make: *** No targets specified and no makefile found. Stop. SRC_structeditor/SRC_ncmsymmetry ... rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry make: Circular module.o - module.o dependency dropped. gfortran -ffree-form -O2 -c module.f gfortran -ffree-form -O2 -c gtfnam.f gfortran -ffree-form -O2 -c errflg.f gfortran -ffree-form -O2 -c errclr.f gfortran -ffree-form -O2 -c outerr.f gfortran -ffree-form -O2 -c ncmsymmetry.f gfortran -ffree-form -O2 -c determinant.f gfortran -ffree-form -O2 -c euler.f gfortran -ffree-form -O2 -c inversa.f gfortran -ffree-form -O2 -c make_struct_klist.f gfortran -ffree-form -O2 -c test_symetry.f gfortran -ffree-form -O2 -c def_Ylm_rot_mat.f gfortran -ffree-form -O2 -c def_spin_rot_mat.f gfortran -ffree-form -O2 -c make_point_groups.f gfortran -ffree-form -O2 -c make_lm_list.f gfortran -ffree-form -O2 -c fix_nonmagatom.f gfortran -ffree-form -O2 -c lapack.f gfortran -ffree-form -O2 -c fix_rotloc.f gfortran -ffree-form -O2 -c fiteta.f gfortran -ffree-form -O2 -c symop.f gfortran -ffree-form -O2 -c class.f gfortran -ffree-form -O2 -c dirdeh.f gfortran -ffree-form -O2 -c kurki.f gfortran -ffree-form -O2 -c lmsort.f gfortran -ffree-form -O2 -c matrot.f gfortran -ffree-form -O2 -c dirdef.f gfortran -ffree-form -O2 -c lapack2.f gfortran -ffree-form -O2 -c symgen.f gfortran -ffree-form -O2 -c order_symoper.f gfortran -ffree-form -O2 -c pglsym.f gfortran -ffree-form -O2 -c put.f gfortran -ffree-form -O2 -c matinv.f gfortran -ffree-form -O2 -c ludcmp.f ludcmp.f:18.59: IF (AAMAX.EQ.ZERO) PAUSE 'LUDCMP: SINGULAR MATRIX' 1 Warning: Deleted feature: PAUSE statement at (1) gfortran -ffree-form -O2 -c lubksb.f gfortran -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o order_symoper.o pglsym.o put.o matinv.o ludcmp.o lubksb.o -ffree-form -O2 -L../SRC_lib -lpthread -static llapack lapw -lblas lapw -llapack lapw -lblas lapw gfortran: llapack: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory gfortran: lapw: No such file or directory make: *** [ncmsymmetry] Error 1 SRC_structeditor/SRC_readwrite ... rm -f module.o readwrite.o convert.o rwoctave.o *.mod readwrite clean gfortran -c -ffree-form -O2 module.f gfortran -c -ffree-form -O2 readwrite.f gfortran -c -ffree-form -O2 convert.f gfortran -c -ffree-form -O2 rwoctave.f gfortran -o ./readwrite -ffree-form -O2 -L../SRC_lib -lpthread -static module.o readwrite.o convert.o rwoctave.o SRC_structeditor/SRC_struct2mol ... rm -f *.o _tmp_.* *.P .real .complex *.mod struct2mol gfortran -ffree-form -O2 -c reallocate.f gfortran -ffree-form -O2 -c module.f gfortran -ffree-form -O2 -c gtfnam.f gfortran -ffree-form -O2 -c errflg.f gfortran -ffree-form -O2 -c errclr.f gfortran -ffree-form -O2 -c outerr.f gfortran -ffree-form -O2 -c struct2mol.f gfortran -ffree-form -O2 -c pdb.f gfortran -ffree-form -O2 -c xtl.f gfortran -ffree-form -O2 -c xyz.f gfortran -ffree-form -O2 -c pov.f pov.f:326.21: assign 3 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:327.38: if (iatfin.eq.1) assign 1 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:328.38: if (iatfin.eq.2) assign 2 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) pov.f:329.38: if (iatfin.eq.3) assign 3 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1)
Re: [Wien] Related to Installtion
In my compiler.msg file rm -f *.o clean gfortran -ffree-form -O2 -c fminenefitcoa.f gfortran -ffree-form -O2 -c minfitcoa.f gfortran -ffree-form -O2 -c setup2D.f gfortran -o ../fminenefitcoa fminenefitcoa.o -ffree-form -O2 -L../SRC_lib -lpthread -static gfortran -o ../minfitcoa minfitcoa.o -ffree-form -O2 -L../SRC_lib -lpthread -static gfortran -o ../setup2D setup2D.o -ffree-form -O2 -L../SRC_lib -lpthread -static On Wed, Apr 3, 2013 at 5:53 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: I want to download WIEN2k_11 in ubuntu 10.04 getting these Compile time errors Do first what is suggested at the bottom of your message : Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. That will give you information on what went wrong. Stefaan __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Related to WIEN Installation
cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI lapw0: Command not found. (...) WARNING: no executable found in SRC_lapw0. Check compile.msg in this directory Look, for instance, in SRC_lapw0/compile.msg and inspect the error message. Very likely your linking to blas/lapack failed. Check the settings in siteconfig_lapw (O specify compiler options, BLAS and LAPACK). Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Related to WIEN Installation
nrl@nrl-desktop:~$ siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Wed Apr 3 17:42:52 IST 2013 Wien Version: WIEN2k_11.1 (Release 14/6/2011) System: linuxgfortran S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a vendor optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue this is the error sir how can i solve On Wed, Apr 3, 2013 at 6:10 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI lapw0: Command not found. (...) WARNING: no executable found in SRC_lapw0. Check compile.msg in this directory Look, for instance, in SRC_lapw0/compile.msg and inspect the error message. Very likely your linking to blas/lapack failed. Check the settings in siteconfig_lapw (O specify compiler options, BLAS and LAPACK). Stefaan __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] How to Specify Compiler
Dear Sir Please inform me how to specify the compiler i used like nrl@nrl-desktop:~$ siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Wed Apr 3 17:42:52 IST 2013 Wien Version: WIEN2k_11.1 (Release 14/6/2011) System: linuxgfortran S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a vendor optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue BLAS Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:-ffree-form -O2 L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: O Compiler options=BLAS and LAPACK Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:BLAS and LAPACK L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: S *** * Changing compiler options * *** changing Makefile in SRC_lib/blas_lapw changing Makefile in SRC_lib/lapack_lapw No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. changing Makefile in SRC_structeditor/SRC_ncmsymmetry changing Makefile in SRC_structeditor/SRC_readwrite changing Makefile in SRC_structeditor/SRC_struct2mol changing Makefile in SRC_structeditor/SRC_structgen changing Makefile in SRC_2Doptimize changing Makefile in SRC_afminput changing Makefile in SRC_aim changing Makefile in SRC_arrows changing Makefile in SRC_balsac-utils changing Makefile in SRC_broadening changing Makefile in SRC_cif2struct changing Makefile in SRC_clmaddsub changing Makefile in SRC_clmcopy changing Makefile in SRC_dipan changing Makefile in SRC_dstart changing Makefile in SRC_elast changing Makefile in SRC_eosfit changing Makefile in SRC_eosfit6 changing Makefile in SRC_filtvec changing Makefile in SRC_fsgen changing Makefile in SRC_initxspec changing Makefile in SRC_irrep changing Makefile in SRC_joint changing Makefile in SRC_kgen changing Makefile in SRC_kram changing Makefile in SRC_lapw0 changing Makefile in SRC_lapw1 changing Makefile in SRC_lapw2 changing Makefile in SRC_lapw3 changing Makefile in SRC_lapw5 changing Makefile in SRC_lapw7 changing Makefile in SRC_lapwdm changing Makefile in SRC_lapwso changing Makefile in SRC_lcore No Makefile.orig in SRC_lib, leaving directory. changing Makefile in SRC_lorentz changing Makefile in SRC_lstart changing Makefile in SRC_mini changing Makefile in SRC_mixer changing Makefile in SRC_nn changing Makefile in SRC_optic changing Makefile in SRC_optimize changing Makefile in SRC_orb changing Makefile in SRC_pairhess changing Makefile in SRC_phonon changing Makefile in SRC_qtl changing Makefile in SRC_reformat changing Makefile in SRC_sgroup changing Makefile in SRC_spacegroup
Re: [Wien] AIX PBE(?) error
Dear Prof. Blaha, Albertini and Wien2k community, I am facing the same problem described by Prof. Albertine (in a IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail). I am obviously very interested in solving this. If you have any news, please comment. If you need any information, please ask. All the best, Luis 2013/3/29 Peter Blaha pbl...@theochem.tuwien.ac.at Seems to be a problem in lapw0 and the interstital XC-potential. Could be due to the FFT-routines (but LDA works ??), otherwise it seems that the gradients are not calculated properly. Are you using -DFFTW2 or 3 or the default fftpack routines ? Probably one has to put some printing-debug statements into xcpot3 or vxclm2 or pwxad4/5.f Am 29.03.2013 20:39, schrieb Oliver Albertini: The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ 0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2 NaNQ NaNQNaNQ NaNQ 0 0 3 NaNQ NaNQNaNQ NaNQ 0 0 4 NaNQ NaNQNaNQ NaNQ 0 0 5 NaNQ NaNQNaNQ NaNQ 0 0 6 NaNQ NaNQNaNQ NaNQ 0 0 7 NaNQ NaNQNaNQ NaNQ 0 0 8 NaNQ NaNQNaNQ NaNQ 0 0 9 NaNQ NaNQNaNQ NaNQ 0 0 10 NaNQ NaNQNaNQ NaNQ 0 0 11 NaNQ NaNQNaNQ NaNQ 0 0 12 NaNQ NaNQNaNQ NaNQ 0 0 13 NaNQ NaNQNaNQ NaNQ 0 0 14 NaNQ NaNQNaNQ NaNQ 0 0 15 NaNQ NaNQNaNQ NaNQ 0 0 16 NaNQ NaNQNaNQ NaNQ 0 0 17 NaNQ NaNQNaNQ NaNQ 0 0 18 NaNQ NaNQNaNQ NaNQ 0 0 19 NaNQ NaNQNaNQ NaNQ 0 0 20 NaNQ NaNQNaNQ NaNQ 0 0 21 NaNQ NaNQNaNQ NaNQ 0 0 22 NaNQ NaNQNaNQ NaNQ 0 0 23 NaNQ NaNQNaNQ NaNQ 0 0 24 NaNQ NaNQNaNQ NaNQ The case.output1 files again seem similar, but for PBE, it has NaN under WARPING= On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at wrote: If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be similar, but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647 tel:2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will
[Wien] SRC_lapw0 Compiler MSG
Dear sir i'm faceing problem in run_lapw my SRC_lapw compiler.msg file is rm -f *.o *_tmp_.* *.P .sequential .parallel *.mod if [ -f .parallel ]; then \ rm -f .parallel modules.o reallocate.o energy.o fftw_para.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o zfft3d.o W2kinit.o *.mod; \ fi touch .sequential make lapw0 FORT=gfortran FFLAGS=' BLAS and LAPACK' make[1]: Entering directory `/home/nrl/WIEN/SRC_lapw0' cc -c cputim.c gfortran BLAS and LAPACK -c modules.F gfortran: BLAS: No such file or directory gfortran: and: No such file or directory gfortran: LAPACK: No such file or directory modules.F:1.2: MODULE defs 1 Error: Non-numeric character in statement label at (1) modules.F:1.2: MODULE defs 1 Error: Unclassifiable statement at (1) modules.F:2.3: REAL*8,PARAMETER :: zero= 0.0d0 1 Error: Non-numeric character in statement label at (1) modules.F:2.3: REAL*8,PARAMETER :: zero= 0.0d0 1 Error: Unclassifiable statement at (1) modules.F:3.3: COMPLEX*16,PARAMETER :: zeroc= (0.0d0,0.0d0) 1 Error: Non-numeric character in statement label at (1) modules.F:3.3: COMPLEX*16,PARAMETER :: zeroc= (0.0d0,0.0d0) 1 Error: Unclassifiable statement at (1) modules.F:4.1: END MODULE defs 1 Error: Non-numeric character in statement label at (1) modules.F:4.1: END MODULE defs 1 Error: Unclassifiable statement at (1) modules.F:6.1: MODULE parallel 1 Error: Non-numeric character in statement label at (1) modules.F:6.1: MODULE parallel 1 Error: Unclassifiable statement at (1) modules.F:7.3: INTEGER :: ierr,npe,myid,npe_coul,myid_coul 1 Error: Non-numeric character in statement label at (1) modules.F:7.3: INTEGER :: ierr,npe,myid,npe_coul,myid_coul 1 Error: Unclassifiable statement at (1) modules.F:8.3: INTEGER,ALLOCATABLE :: nstart(:),nstop(:) 1 Error: Non-numeric character in statement label at (1) modules.F:8.3: INTEGER,ALLOCATABLE :: nstart(:),nstop(:) 1 Error: Unclassifiable statement at (1) modules.F:9.3: INTEGER :: comm_coul,comm_xc 1 Error: Non-numeric character in statement label at (1) modules.F:9.3: INTEGER :: comm_coul,comm_xc 1 Error: Unclassifiable statement at (1) modules.F:10.3: INTEGER :: icoul 1 Error: Non-numeric character in statement label at (1) modules.F:10.3: INTEGER :: icoul 1 Error: Unclassifiable statement at (1) modules.F:11.3: INTEGER,ALLOCATABLE :: statusmpi(:) 1 Error: Non-numeric character in statement label at (1) modules.F:11.3: INTEGER,ALLOCATABLE :: statusmpi(:) 1 Error: Unclassifiable statement at (1) modules.F:12.3: LOGICAL :: coul,xc 1 Error: Non-numeric character in statement label at (1) modules.F:12.3: LOGICAL :: coul,xc 1 Error: Unclassifiable statement at (1) modules.F:14.3: CONTAINS 1 Error: Non-numeric character in statement label at (1) modules.F:14.3: CONTAINS 1 Error: Unclassifiable statement at (1) modules.F:16.3: SUBROUTINE init_parallel 1 Error: Non-numeric character in statement label at (1) Fatal Error: Error count reached limit of 25. make[1]: *** [modules.o] Error 1 make[1]: Leaving directory `/home/nrl/WIEN/SRC_lapw0' make: *** [seq] Error 2 make: *** No rule to make target `complex'. Stop. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Error in Calculation
Dear Sir Error in run_lapw I shows how i am getting error nrl@nrl-desktop:~$ cd WIEN nrl@nrl-desktop:~/WIEN$ cd Vishal nrl@nrl-desktop:~/WIEN/Vishal$ init_lapw continue with lstart or restart with setrmt (c/r) r next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5; for volume effects you may need even larger reductions. Enter reduction in % 3 specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] DSTMAX: 20.000 ATOM 1 Ti ATOM 2 C RMT( 1)=2.12000 AND RMT( 2)=1.88000 SUMS TO 4.0 LT. NN-DIST= 4.15642 ATOM 2 C ATOM 1 Ti RMT( 2)=1.88000 AND RMT( 1)=2.12000 SUMS TO 4.0 LT. NN-DIST= 4.15642 STOP NN ENDS 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w atom Z RMT-max RMT 1 22.0 2.12 2.12 2 6.0 1.88 1.88 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): a nn(19:09:01) specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] 2 DSTMAX: 20.000 ATOM 1 Ti ATOM 2 C RMT( 1)=2.12000 AND RMT( 2)=1.88000 SUMS TO 4.0 LT. NN-DIST= 4.15642 ATOM 2 C ATOM 1 Ti RMT( 2)=1.88000 AND RMT( 1)=2.12000 SUMS TO 4.0 LT. NN-DIST= 4.15642 STOP NN ENDS 0.0u 0.0s 0:02.85 0.0% 0+0k 0+24io 0pf+0w - check in Vishal.outputnn for overlapping spheres, coordination and nearest neighbor distances emacs: Command not found. - continue with sgroup or edit the Vishal.struct file (c/e) x sgroup(19:09:16) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w Names of point group: m-3m 4/m -3 2/m Oh Names of point group: m-3m 4/m -3 2/m Oh Number and name of space group: 225 (F m -3 m) - check in Vishal.outputsgroup for proper symmetry, compare with your struct file and later with Vishal.outputs emacs: Command not found. sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. - continue with symmetry (old case.struct) or use/edit Vishal.struct_sgroup ? (c/e) c symmetry(19:09:17) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w - check in Vishal.outputs the symmetry operations, the point symmetries and compare with results from sgroup emacs: Command not found. - continue with lstart or edit the Vishal.struct_st file (c/e/x) c An old Vishal.inst file is present. Do you want to overwrite it (N/y) n lstart(19:09:25) SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) 13 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -6.0 STOP LSTART ENDS 0.2u 0.0s 0:08.38 3.2% 0+0k 0+936io 0pf+0w emacs: Command not found. - continue with kgen or edit the Vishal.inst file and rerun lstart (c/e) c - in Vishal.in1_st select RKmax ( usually 5.0 - 9.0 ) emacs: Command not found. - in Vishal.in2_st select LM's, GMAX and Fermi-Energy method emacs: Command not found. inputfiles prepared(19:09:35) kgen(19:09:35) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 1000 length of reciprocal lattice vectors: 1.309 1.309 1.309 10.000 10.000 10.000 47 k-points generated, ndiv= 10 10 10 STOP KGEN ENDS 0.0u 0.0s 0:07.27 0.2% 0+0k 0+208io 0pf+0w - check in Vishal.klist number of generated K-points emacs: Command not found. - continue with dstart or execute kgen again or exit (c/e/x) c dstart (19:09:45) STOP DSTART ENDS 3.4u 0.0s 0:03.43 100.0% 0+0k 0+376io 0pf+0w - check in Vishal.outputd if gmax gmin, normalization emacs: Command not found. - new Vishal.in0 generated - do you want to perform a spinpolarized calculation ? (n/y) y dstart -up (19:09:57) STOP DSTART ENDS 3.2u 0.0s 0:03.29 99.6% 0+0k 0+368io 0pf+0w emacs: Command not found. dstart -dn (19:10:00) STOP DSTART ENDS 3.2u 0.0s 0:03.29 100.0% 0+0k 0+376io 0pf+0w emacs: Command not found. - do you want to perform an antiferromagnetic calculation ? (N/y) n init_lapw finished ok nrl@nrl-desktop:~/WIEN/Vishal$ instgen_lapw 2 Atoms found: Ti C An old Vishal.inst file has been found. Do you want to overwrite (y/n) y generate atomic configuration for atom 1 : Ti generate atomic configuration for atom 2 : C nrl@nrl-desktop:~/WIEN/Vishal$ run_lapw hup: Command not found. /home/nrl/WIEN/lapw0: Command not found. stop error nrl@nrl-desktop:~/WIEN/Vishal$ ___ Wien
Re: [Wien] How to Specify Compiler
how can i put gotoBlas in /opt On Wed, Apr 3, 2013 at 7:14 PM, pieper pie...@ifp.tuwien.ac.at wrote: Dear vjain, do what siteconfig tells you to do: searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) If you have a working BLAS lib, do something that the linker is able to find it (put in in /opt, place a link there, set linker options ...). If you dont have a BLAS lib, get one. On Wed, 3 Apr 2013 18:20:19 +0530, vishal jain vjain...@gmail.com wrote: Dear Sir Please inform me how to specify the compiler i used like nrl@nrl-desktop:~$ siteconfig_lapw * *W I E N* * site configuration * * Last configuration: Wed Apr 3 17:42:52 IST 2013 Wien Version: WIEN2k_11.1 (Release 14/6/2011) System: linuxgfortran S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a vendor optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the goto-library in /opt Please check whether gotolibrary is installed at all and where (You can download libgoto from http://www.tacc.utexas.edu/tacc-projects/gotoblas2/ Without gotolib you should install the ATLAS-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue BLAS Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:-ffree-form -O2 L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: O Compiler options=BLAS and LAPACK Recommended options for system linuxgfortran are: Compiler options:-ffree-form -O2 Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw Current settings: O Compiler options:BLAS and LAPACK L Linker Flags:$(FOPT) -L../SRC_lib -lpthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw S Save and Quit Q Quit abandon changes To change an item select option. Selection: S *** * Changing compiler options * *** changing Makefile in SRC_lib/blas_lapw changing Makefile in SRC_lib/lapack_lapw No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. changing Makefile in SRC_structeditor/SRC_ncmsymmetry changing Makefile in SRC_structeditor/SRC_readwrite changing Makefile in SRC_structeditor/SRC_struct2mol changing Makefile in SRC_structeditor/SRC_structgen changing Makefile in SRC_2Doptimize changing Makefile in SRC_afminput changing Makefile in SRC_aim changing Makefile in SRC_arrows changing Makefile in SRC_balsac-utils changing Makefile in SRC_broadening changing Makefile in SRC_cif2struct changing Makefile in SRC_clmaddsub changing Makefile in SRC_clmcopy changing Makefile in SRC_dipan changing Makefile in SRC_dstart changing Makefile in SRC_elast changing Makefile in SRC_eosfit changing Makefile in SRC_eosfit6 changing Makefile in SRC_filtvec changing Makefile in SRC_fsgen changing Makefile in SRC_initxspec changing Makefile in SRC_irrep changing
Re: [Wien] How to Specify Compiler
how can i put gotoBlas in /opt hmm... 8 mails in 133 minutes, that's an indication you are using this mailing list not in the right way. You should realize by now that you should go to your local linux expert, and ask him/her how you should get blas/lapack on your computer. That is not a wien2k question. Once that is done, it will be straightforward to add your specific information to the compiler options (siteconfig_lapw) in order to link wien2k to your blas/lapack. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] AIX PBE(?) error
Dear Wien2k users, The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM) The IFFT3_g goes into the call as a non-zero integer, but since it is declared as integer(C_INTPTR_T) :: ifft3_g in fft_modules.F, I believe AIX does something strange and in the routine pwxad4 it becomes a zero, with many NaNs as a result. So the general solution as suggested by Dr. Blaha is to declare a new integer in xcpot3.F called IFFT3_g1 then replace the above call with IFFT3_g1=IFFT3_g CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM) This works for me. Sincerely, Oliver Albertini On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Blaha, Albertini and Wien2k community, I am facing the same problem described by Prof. Albertine (in a IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail). I am obviously very interested in solving this. If you have any news, please comment. If you need any information, please ask. All the best, Luis 2013/3/29 Peter Blaha pbl...@theochem.tuwien.ac.at Seems to be a problem in lapw0 and the interstital XC-potential. Could be due to the FFT-routines (but LDA works ??), otherwise it seems that the gradients are not calculated properly. Are you using -DFFTW2 or 3 or the default fftpack routines ? Probably one has to put some printing-debug statements into xcpot3 or vxclm2 or pwxad4/5.f Am 29.03.2013 20:39, schrieb Oliver Albertini: The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ 0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2 NaNQ NaNQNaNQ NaNQ 0 0 3 NaNQ NaNQNaNQ NaNQ 0 0 4 NaNQ NaNQNaNQ NaNQ 0 0 5 NaNQ NaNQNaNQ NaNQ 0 0 6 NaNQ NaNQNaNQ NaNQ 0 0 7 NaNQ NaNQNaNQ NaNQ 0 0 8 NaNQ NaNQNaNQ NaNQ 0 0 9 NaNQ NaNQNaNQ NaNQ 0 0 10 NaNQ NaNQNaNQ NaNQ 0 0 11 NaNQ NaNQNaNQ NaNQ 0 0 12 NaNQ NaNQNaNQ NaNQ 0 0 13 NaNQ NaNQNaNQ NaNQ 0 0 14 NaNQ NaNQNaNQ NaNQ 0 0 15 NaNQ NaNQNaNQ NaNQ 0 0 16 NaNQ NaNQNaNQ NaNQ 0 0 17 NaNQ NaNQNaNQ NaNQ 0 0 18 NaNQ NaNQNaNQ NaNQ 0 0 19 NaNQ NaNQNaNQ NaNQ 0 0 20 NaNQ NaNQNaNQ NaNQ 0 0 21 NaNQ NaNQNaNQ NaNQ 0 0 22 NaNQ NaNQNaNQ NaNQ 0 0 23 NaNQ NaNQNaNQ NaNQ 0 0 24 NaNQ NaNQNaNQ NaNQ The case.output1 files again seem similar, but for PBE, it has NaN under WARPING= On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at wrote: If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be similar, but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item
[Wien] Questions about mixing method of MSR1a
Dear Dr. Marks and other experienced users, I have two questions about new mixing method of MSR1a: 1) If I run the command run_lapw –cc 0.001 –ec 0.001 –fc 1.0 together with PORT 2.00 0.35 in case.inM, the code will terminate when the forces are less then 1.0 mRy/au or less than 2.0 mRy/au? In my test case, the code does not terminate at 1.0 or 2.0 mRy/au, and it will still on going up to 999 iterations in which the forces are less than 0.01 mRy/au. What is the convergent criterion of MSR1a? 2) In my mind, the mBJ is only a xc-potential and has no corresponding xc-energy, consequently the force are meaningless. Usually the mBJ potential can not be used in geometry optimization. While in the manual SRC_mixer/README_5.3.pdf, I can see some statements about that MSR1a can work with mBJ potential, could you give me some hints about this? Best wishes, Wanxiang Feng ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Using Opendx for Fermi Surface Plotting
Dear All, Please, help guide me on how to use Opendx to plot Fermi surface in Wien2k. I realized it is a powerful tool for this but have many difficulties in using it. First, how do I convert the Wien2k Fermi surface output to the form readable by Opendx? If anyone already have a script and is willing to share it with me, it will be highly appreciated. Thank you very much in anticipation for your help. Alex.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Questions about mixing method of MSR1a
On Wed, Apr 3, 2013 at 9:37 AM, wxf...@bit.edu.cn wxf...@bit.edu.cn wrote: Dear Dr. Marks and other experienced users, I have two questions about new mixing method of MSR1a: 1) If I run the command run_lapw –cc 0.001 –ec 0.001 –fc 1.0 together with PORT 2.00 0.35 in case.inM, the code will terminate when the forces are less then 1.0 mRy/au or less than 2.0 mRy/au? In my test case, the code does not terminate at 1.0 or 2.0 mRy/au, and it will still on going up to 999 iterations in which the forces are less than 0.01 mRy/au. What is the convergent criterion of MSR1a? Unfortunately termination of MSR1a is not ideal, although this sounds strange and it should not do this. It not too large please send your case.scf to my private email. Alternatively, do grep -e :DIR -e GREED -e :FRMS -e :ENE -e :CHARG -e PRATT -e :DIS -e MIXING SC -e PLANE *.scf tt.txt and send me tt.txt. (N.B., the line might get converted into two.) 2) In my mind, the mBJ is only a xc-potential and has no corresponding xc-energy, consequently the force are meaningless. Usually the mBJ potential can not be used in geometry optimization. While in the manual SRC_mixer/README_5.3.pdf, I can see some statements about that MSR1a can work with mBJ potential, could you give me some hints about this? MSR1a does not pay attention to the energy, it only uses the forces. Hence it can minimize the forces with mBJ. However, it is not clear if this is physically meaningful. Best wishes, Wanxiang Feng ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] AIX PBE(?) error
Dear Prof. Albertine, Thank you very much for the solution !! All the best, Luis 2013/4/3 Oliver Albertini o...@georgetown.edu Dear Wien2k users, The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM) The IFFT3_g goes into the call as a non-zero integer, but since it is declared as integer(C_INTPTR_T) :: ifft3_g in fft_modules.F, I believe AIX does something strange and in the routine pwxad4 it becomes a zero, with many NaNs as a result. So the general solution as suggested by Dr. Blaha is to declare a new integer in xcpot3.F called IFFT3_g1 then replace the above call with IFFT3_g1=IFFT3_g CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM) This works for me. Sincerely, Oliver Albertini On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Blaha, Albertini and Wien2k community, I am facing the same problem described by Prof. Albertine (in a IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail). I am obviously very interested in solving this. If you have any news, please comment. If you need any information, please ask. All the best, Luis 2013/3/29 Peter Blaha pbl...@theochem.tuwien.ac.at Seems to be a problem in lapw0 and the interstital XC-potential. Could be due to the FFT-routines (but LDA works ??), otherwise it seems that the gradients are not calculated properly. Are you using -DFFTW2 or 3 or the default fftpack routines ? Probably one has to put some printing-debug statements into xcpot3 or vxclm2 or pwxad4/5.f Am 29.03.2013 20:39, schrieb Oliver Albertini: The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ 0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2 NaNQ NaNQNaNQ NaNQ 0 0 3 NaNQ NaNQNaNQ NaNQ 0 0 4 NaNQ NaNQNaNQ NaNQ 0 0 5 NaNQ NaNQNaNQ NaNQ 0 0 6 NaNQ NaNQNaNQ NaNQ 0 0 7 NaNQ NaNQNaNQ NaNQ 0 0 8 NaNQ NaNQNaNQ NaNQ 0 0 9 NaNQ NaNQNaNQ NaNQ 0 0 10 NaNQ NaNQNaNQ NaNQ 0 0 11 NaNQ NaNQNaNQ NaNQ 0 0 12 NaNQ NaNQNaNQ NaNQ 0 0 13 NaNQ NaNQNaNQ NaNQ 0 0 14 NaNQ NaNQNaNQ NaNQ 0 0 15 NaNQ NaNQNaNQ NaNQ 0 0 16 NaNQ NaNQNaNQ NaNQ 0 0 17 NaNQ NaNQNaNQ NaNQ 0 0 18 NaNQ NaNQNaNQ NaNQ 0 0 19 NaNQ NaNQNaNQ NaNQ 0 0 20 NaNQ NaNQNaNQ NaNQ 0 0 21 NaNQ NaNQNaNQ NaNQ 0 0 22 NaNQ NaNQNaNQ NaNQ 0 0 23 NaNQ NaNQNaNQ NaNQ 0 0 24 NaNQ NaNQNaNQ NaNQ The case.output1 files again seem similar, but for PBE, it has NaN under WARPING= On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at wrote: If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be similar, but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the
[Wien] Help with understanding the case.irrep output
Dear Prof. Blaha and other wien2k users, I am trying to understand the output from my x irrep operation and x irrepso. What I am trying to do is look for changes in how the symmetry properties of the bands changes as a function of spin-orbit coupling. The user guide states This program determines the irreducible representation for each eigenvalue and all your k-points. It is in particular usefull to analyse energy bands and their connectivity. This sounds great but I am having trouble understanding the output. For example, I may see in the case.irrep file: - - 1 0.00 0.00 1.00 # k number, k-vector D4h 1610 # pnt-grp, no symm.ops, no classes E 46 2C4 35 44 C2 32 2C2` 1 18 2C2 7 13 I 3 2IC4 5 14 IC2 17 2IC2` 31 48 2IC2 36 42 62 1 2 -5.121942 -6 10 00 00 0 2 2 -5.121942 -6 10 00 00 0 3 2 -3.970151 -6 10 00 00 0 4 2 -3.970151 -6 10 00 00 0 The first two lines are clear. Next line (from E onwards) the output describes the symmetry operation itself, and then lists numbers - I assume these a band numbers. What does this mean? The Band 46 is invariant under operation E? Note all bands are invariant under operation E. Then going down, there is a list of 11 columns. What do each of these values correspond to? I have of course consulted the userguide and searched the mailing list. Thanks in advance for your help, II ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] treshold in rstruc.f
FYI, probably you have to slightly adjust the atomic position of Si8 (not 7). You might know a better correction for the position, but it seems to pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333 (last 4 changed to 3). On 4/3/2013 4:46 AM, Stefaan Cottenier wrote: The case.struct that is pasted hereafter leads to a 'negative position in rstruc. Please report.' error. There is indeed a slightly negative value (-7e-7) generated by atom Si7 in case.outputs. 'x patchsymm' leads to very small numbers (1e-15 to 1e-16), which -- if I interpret that output correctly -- probably means that there is nothing really wrong with the coordinates as such. Is it correct to conclude that the -1e-7 treshold for which rstruc.f tests (line 400) is a little too strict? Can it be safely weakened to -1e-6? Thanks, Stefaan octavetmp R 10 166 R-3m RELA 29.230963 29.230963 35.800472 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 K 1NPT= 781 R0=0.5000 RMT=2.0200 Z: 19.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.93762402 Y=0.43725325 Z=0.93762402 MULT= 6 ISPLIT= 8 -2: X=0.93762402 Y=0.93762402 Z=0.43725325 -2: X=0.43725325 Y=0.93762402 Z=0.93762402 -2: X=0.56274675 Y=0.06237598 Z=0.06237598 -2: X=0.06237598 Y=0.06237598 Z=0.56274675 -2: X=0.06237598 Y=0.56274675 Z=0.06237598 Si1NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000-0.500 0.8660254 0.000-0.8660254-0.500 1.000 0.000 0.000 ATOM -3: X=0.43800362 Y=0.43800362 Z=0.93749774 MULT= 6 ISPLIT= 8 -3: X=0.93749774 Y=0.43800362 Z=0.43800362 -3: X=0.43800362 Y=0.93749774 Z=0.43800362 -3: X=0.56199638 Y=0.56199638 Z=0.06250226 -3: X=0.56199638 Y=0.06250226 Z=0.56199638 -3: X=0.06250226 Y=0.56199638 Z=0.56199638 Si2NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -4: X=0.43762170 Y=0.43762170 Z=0.43762170 MULT= 2 ISPLIT= 4 -4: X=0.56237830 Y=0.56237830 Z=0.56237830 Si3NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.81157033 Y=0.81157033 Z=0.56000984 MULT= 6 ISPLIT= 8 -5: X=0.56000984 Y=0.81157033 Z=0.81157033 -5: X=0.81157033 Y=0.56000984 Z=0.81157033 -5: X=0.18842967 Y=0.18842967 Z=0.43999016 -5: X=0.18842967 Y=0.43999016 Z=0.18842967 -5: X=0.43999016 Y=0.18842967 Z=0.18842967 Si4NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -6: X=0.81347133 Y=0.31115295 Z=0.56242778 MULT=12 ISPLIT= 8 -6: X=0.56242778 Y=0.81347133 Z=0.31115295 -6: X=0.31115295 Y=0.56242778 Z=0.81347133 -6: X=0.68884705 Y=0.18652867 Z=0.43757222 -6: X=0.18652867 Y=0.43757222 Z=0.68884705 -6: X=0.43757222 Y=0.68884705 Z=0.18652867 -6: X=0.18652867 Y=0.68884705 Z=0.43757222 -6: X=0.43757222 Y=0.18652867 Z=0.68884705 -6: X=0.68884705 Y=0.43757222 Z=0.18652867 -6: X=0.31115295 Y=0.81347133 Z=0.56242778 -6: X=0.81347133 Y=0.56242778 Z=0.31115295 -6: X=0.56242778 Y=0.31115295 Z=0.81347133 Si5NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.31310956 Y=0.31310956 Z=0.56488635 MULT= 6 ISPLIT= 8 -7: X=0.56488635 Y=0.31310956 Z=0.31310956 -7: X=0.31310956 Y=0.56488635 Z=0.31310956 -7: X=0.68689044 Y=0.68689044 Z=0.43511365 -7: X=0.68689044 Y=0.43511365 Z=0.68689044 -7: X=0.43511365 Y=0.68689044 Z=0.68689044 Si6NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -8: X=0.80483080 Y=0.80483080 Z=0.06047171 MULT= 6 ISPLIT= 8 -8: X=0.06047171 Y=0.80483080 Z=0.80483080 -8: X=0.80483080 Y=0.06047171 Z=0.80483080 -8: X=0.19516920 Y=0.19516920 Z=0.93952829 -8: X=0.19516920 Y=0.93952829 Z=0.19516920 -8: X=0.93952829
Re: [Wien] treshold in rstruc.f
FYI, probably you have to slightly adjust the atomic position of Si8 (not 7). You might know a better correction for the position, but it seems to pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333 (last 4 changed to 3). If that works, it's probably just by chance. Si8 is a 12i position in space group 166, with x, y and z all undetermined. Small (yet consistent) changes in z to all 12 Si8 atoms should not make any qualitative difference. I suspect the reason for the failed test is just accumulation of rounding errors (whence why adjusting the treshold should be fine). By slightly changing some of the coordinates, a particular rounding error could be avoided. But there is no (symmetry) reason why these changed positions should be any better than the original ones. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] treshold in rstruc.f
For the moment, adjusting the threshold should be fine. There seems nothing wrong in the input (struct file) and the original positions are valid positions. I'll look into some more details in the code. Am 03.04.2013 22:01, schrieb Stefaan Cottenier: FYI, probably you have to slightly adjust the atomic position of Si8 (not 7). You might know a better correction for the position, but it seems to pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333 (last 4 changed to 3). If that works, it's probably just by chance. Si8 is a 12i position in space group 166, with x, y and z all undetermined. Small (yet consistent) changes in z to all 12 Si8 atoms should not make any qualitative difference. I suspect the reason for the failed test is just accumulation of rounding errors (whence why adjusting the treshold should be fine). By slightly changing some of the coordinates, a particular rounding error could be avoided. But there is no (symmetry) reason why these changed positions should be any better than the original ones. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - 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
