If the symmetry in a spin-polarized case has not changed, case.in2 and case.in2c should be identical. But with spin-polarization, it is possible that symmetry changes.
Rerun initso and check carefully. Bin Shao schrieb: > Dear P.Blaha, > > Thank you for your reply. > > >It tells you, where the problem is. > >Did you initialize so using initso_lapw ? > > >Do you have a case.in2c file (not just case.in2) ? > > >Is the file correct ? > > Actually, I initialized so using initso_lapw before doing so > calculation. And I checked the file case.in2c, but there was something > different between case.in2c and case.in2. > > -----------------------------------------------------FeAl31.in2------------------------------------------------------------- > TOT (TOT,FOR,QTL,EFG,FERMI) > -9.0 293.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 > TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) > 0 0 4 0 4 4 6 0 6 4 > 0 0 2 0 4 0 4 4 6 0 6 4 > 0 0 2 0 4 0 4 4 6 0 6 4 > 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 > 6 4 6 6 > 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 > 6 4 6 6 > 0 0 4 0 4 4 6 0 6 4 > 12.00 GMAX > NOFILE FILE/NOFILE write recprlist > ------------------------------------------------end of > FeAl31.in2--------------------------------------------------------- > > -----------------------------------------------------FeAl31.in2c------------------------------------------------------------ > TOT (TOT,FOR,QTL,EFG,FERMI) > -9.0 293.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES > TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) > ------------------------------------------------------end of > FeAl31.in2c------------------------------------------------- > > Should this two files be the same? Since I noted the error report in > dayfile and output file. And I read the userguider and noticed that in > SO calculation, the LAPW2 is added -c automatically. > > -----------------------------------dayfile-------------------------------------------------------------------------------------- > > lapw2 -c -up -so -p (22:11:58) running LAPW2 in parallel mode > ** LAPW2 crashed! > 0.079u 0.205s 0:00.65 41.5% 0+0k 0+0io 16pf+0w > error: command /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so > uplapw2.def failed > > > stop error > ------------------------------------end of > dayfile--------------------------------------------------------------------------- > > -----------------------------------------------------FeAl31.o1738----------------------------------------------------------- > forrtl: severe (24): end-of-file during read, unit 5, file > /home/bshao/wien2k/FeAl31/FeAl31.in2c > Image PC Routine Line > Source > lapw2c 0000000000990E8D Unknown Unknown Unknown > lapw2c 000000000098F995 Unknown Unknown Unknown > lapw2c 0000000000930199 Unknown Unknown Unknown > lapw2c 00000000008ED0ED Unknown Unknown Unknown > lapw2c 00000000008EC93A Unknown Unknown Unknown > lapw2c 000000000090EAD9 Unknown Unknown Unknown > lapw2c 0000000000489FEF MAIN__ 215 > lapw2_tmp_.F > lapw2c 000000000040C4FC Unknown Unknown Unknown > libc.so.6 0000003DF541D974 Unknown Unknown Unknown > lapw2c 000000000040C409 Unknown Unknown Unknown > cp: cannot stat `.in.tmp': No such file or directory > rm: cannot remove `.in.tmp': No such file or directory > rm: cannot remove `.in.tmp1': No such file or directory > > > stop error > ---------------------------------------------------------end---------------------------------------------------------------------- > > Best regards, > > -- > Bin Shao > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------