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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120904/261099c8/attachment.htm>