[Wien] errors in lapwso

[Peter Blaha]

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>
> 
> 
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-- 

                                       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/
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