[Wien] Error with DOS POTS
Gavin Abo
gsabo at crimson.ua.edu
Tue Sep 4 21:08:42 CEST 2012
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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