[Wien] Error with DOS POTS

[Peter Blaha]

You have to look into GaNCu.qtlup (which was generated by the lapw2 step)
or into the GaNCu.output2up file (very large).

Eventually, for large energies there are QTL-Bs and thus some partial charges in this
file are printed with "*****" or you find "Nan".

Check if in this file some non-numerical numbers appear. If this is for states at very large energies
(high band index) in the unoccupied part of the spectrum (i.e. higher than you are interested in
your XAS !!), then remove these bands from the qtlup file.

If they appear in an energy region you are interested in, you have to find  out which state/atom
causes the problem and eventually adjust the energy parameters or add a corresponding lo at these
high energies.


Am 31.08.2012 15:24, schrieb Yunguo Li:
> 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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>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------