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 > > > 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, > Li > > > _______________________________________________ > 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/20120831/96ffca9e/attachment.htm>