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 >>>>> >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> <mailto:Wien at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... 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