[Wien] Error with DOS POTS
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Sep 5 02:43:46 CEST 2012
Did you use expand_lapw during installation ?
This script should make links from lapw1para_lapw to lapw1para. ....
It could be that this fails in case that lapw1para is already present.
Check:
diff lapw1para lapw1para_lapw
that these files are identically !
Am 04.09.2012 21:08, schrieb Gavin Abo:
> I'm not very familiar with batch systems. However, it seems like
> run_lapw works, because it is on the current node with wien2k. The
> sbatch probably tries to execute run_lapw on another node where wien2k
> does not exist.
>
> There are some differences in lapw2para_lapw between wien2k 11.1 and
> 12.1. One of the differences is that 12.1 uses /tmp whereas 11.1 uses
> the current directory. This might lead to problems (with run_lapw -p)
> if /tmp does not exist or if it does not have read/write permissions (on
> each node).
>
> However, without a descriptive error message, one can only guess at what
> might be wrong.
>
> The difference in color between lapw2para and lapw2para_lapw is normal,
> since your terminal is distinguishing between the link and script file,
> respectively.
>
> On 9/4/2012 11:28 AM, Yunguo Li wrote:
>> I compiled the wien2k_12.1 in the previous wien2k.11.1 directory. So
>> the lapw2para and lapw2para_lapw still exist. But it's different from
>> the others because I can see from the colors of the names in terminal.
>> And it doesn't work. I have tried run_lapw in example TiC directory,
>> and it works, while I submitted with sbatch it got error.
>>
>> On Sep 4, 2012, at 6:40 PM, Gavin Abo wrote:
>>
>>> 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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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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