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
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