[Wien] Error with DOS POTS

[Gavin Abo]

After extracting and expanding Wien2k, are the scripts in

cd $WIENROOT

If $WIENROOT is not set to the location of Wien2k 12.1, then the path in 
your .bashrc may need to be changed to its location.

On 9/4/2012 8:33 AM, Yunguo Li wrote:
> Dear Gavin,
> I have downloaded wien2k_12.1. After compilation, I found the *para 
> (like lapw2para) scripts can not be found. They can not generated. Do 
> you know the reason for my problem?
> Thanks.
> LI
> On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:
>
>> 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
>>> para
>>>
>>> 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,
>>> L
>
>
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