Dear P.Blaha,<br><br>Thank you for your reply.<br><br>>It tells you, where the problem is.<br>
>Did you initialize so using initso_lapw ?<br>
<br>>Do you have a case.in2c file (not just case.in2) ?<br>
<br>
>Is the file correct ?<br clear="all"><br>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. <br>
<br><div>-----------------------------------------------------FeAl31.in2-------------------------------------------------------------</div><div>TOT
(TOT,FOR,QTL,EFG,FERMI)</div>
<div> -9.0 293.0 0.50 0.05 EMIN, NE, ESEPERMIN,
ESEPER0</div><div>TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL
eval)</div><div> 0 0 4 0 4 4 6 0 6 4</div><div> 0 0 2 0 4 0 4
4 6 0 6 4</div>
<div> 0 0 2 0 4 0 4 4 6 0 6 4</div><div> 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</div><div> 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</div>
<div> 0 0 4 0 4 4 6 0 6 4</div><div> 12.00 GMAX</div><div>NOFILE
FILE/NOFILE write recprlist</div><div>------------------------------------------------end of FeAl31.in2---------------------------------------------------------</div>
<div><br></div><div>-----------------------------------------------------FeAl31.in2c------------------------------------------------------------</div><div><div>TOT
(TOT,FOR,QTL,EFG,FERMI)</div><div> -9.0 293.0 0.50
0.05 EMIN, NE, ESEPERMIN, ES</div>
<div>TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)</div><div>------------------------------------------------------end of FeAl31.in2c-------------------------------------------------</div></div><br>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.<br><br><div>-----------------------------------dayfile--------------------------------------------------------------------------------------</div>
<div>> lapw2 -c -up -so -p (22:11:58) running LAPW2 in
parallel mode</div><div>** LAPW2 crashed!</div><div>0.079u 0.205s
0:00.65 41.5% 0+0k 0+0io 16pf+0w</div><div>error: command
/home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so uplapw2.def
failed</div>
<div><br></div><div>> stop error</div><div>------------------------------------end
of dayfile---------------------------------------------------------------------------</div><div><br></div><div>-----------------------------------------------------FeAl31.o1738-----------------------------------------------------------</div>
<div><div>forrtl: severe (24): end-of-file during read, unit 5, file
/home/bshao/wien2k/FeAl31/FeAl31.in2c</div><div>Image
PC Routine Line Source </div><div>lapw2c
0000000000990E8D Unknown Unknown Unknown</div>
<div>lapw2c 000000000098F995 Unknown Unknown
Unknown</div><div>lapw2c 0000000000930199 Unknown
Unknown Unknown</div><div>lapw2c 00000000008ED0ED
Unknown Unknown Unknown</div>
<div>lapw2c 00000000008EC93A Unknown Unknown
Unknown</div><div>lapw2c 000000000090EAD9 Unknown
Unknown Unknown</div><div>lapw2c 0000000000489FEF
MAIN__ 215 lapw2_tmp_.F</div>
<div>lapw2c 000000000040C4FC Unknown Unknown
Unknown</div><div>libc.so.6 0000003DF541D974 Unknown
Unknown Unknown</div><div>lapw2c 000000000040C409
Unknown Unknown Unknown</div>
<div>cp: cannot stat `.in.tmp': No such file or directory</div><div>rm:
cannot remove `.in.tmp': No such file or directory</div><div>rm: cannot
remove `.in.tmp1': No such file or directory</div><div><br></div>
<div>> stop error</div><div>---------------------------------------------------------end----------------------------------------------------------------------</div></div><br>Best regards,<br><br>-- <br>Bin Shao<br>College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com">binshao1118@gmail.com</a><br>