[Wien] Error with DOS POTS

[Gavin Abo]

Do the lapw2para and lapw2para_lapw files exist in $WIENROOT?

On 9/4/2012 9:05 AM, Yunguo Li wrote:
> Yes, the $WIENROOT is properly set in .bashrc.
>
> On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:
>
>> 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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>>
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