[Wien] Error with DOS POTS

[Gavin Abo]

According to the update list (http://www.wien2k.at/reg_user/updates/), 
there are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. 
This was fixed in 12.1.  Maybe this is the cause of the error.

On 8/31/2012 7:24 AM, Yunguo Li wrote:
> Dear Wien2k users and experts,
>
> I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished 
> spin polarized scf calculation. My system is GaN with 32 atoms in a 
> supercell.
>
> I have a problem when plotting DOS.
> I can calculate partial charges by command: x lapw2 -qtl -c -up, and 
> edit the case.int.
> Header from GaNCu.qtlup:
>       ATOM      COLUMN
>   ATOM  Ga1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM  Ga2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
> ...
> ...
> ATOM Ga31: 31  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>   ATOM N: 32  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
>
> Title
>  -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
>     1    N   0.000        # NUMBER OF DOS-CASES specified below, G/L/B 
> broadening (Ry)
>     0    1   total        # atom, case=column in qtl-header, label
>
>
> Then I invoke the command x tetra -up in w2web, error comes:
> forrtl: severe (64): input conversion error, unit 4, file /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
> Image              PC                Routine            Line        Source
> libintlc.so.5      00002B7C033F2B1D  Unknown               Unknown  Unknown
> libintlc.so.5      00002B7C033F1625  Unknown               Unknown  Unknown
> libifcoremt.so.5   00002B7C02CE9BEC  Unknown               Unknown  Unknown
> libifcoremt.so.5   00002B7C02C57B2F  Unknown               Unknown  Unknown
> libifcoremt.so.5   00002B7C02C57291  Unknown               Unknown  Unknown
> libifcoremt.so.5   00002B7C02C94C81  Unknown               Unknown  Unknown
> libifcoremt.so.5   00002B7C02C91E01  Unknown               Unknown  Unknown
> tetra              0000000000405360  MAIN__                    225  tetra.f
> tetra              0000000000401AAC  Unknown               Unknown  Unknown
> libc.so.6          0000003AA8A1D994  Unknown               Unknown  Unknown
> tetra              00000000004019B9  Unknown               Unknown  Unknown
> 0.009u 0.009s 0:00.86 0.0%	0+0k 0+0io 0pf+0w
> error: command   /home/x_yunli/wien2k/tetra uptetra.def   failed
> Then I tried invoking command x tetra -up -c from terminal, and the 
> same error appears too.
> I am a new user of wien2k, and I can not find the reason. Could anyone 
> find the reason through the error information?
> best regards,
> Li
>
>
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