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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100430/2df98a7a/attachment.htm>