[Wien] errors in lapwso

[Bin Shao]

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
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