Sorry for that... Just found the solution in the mailing list... Marcos
2010/11/3 Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com> > Hi all, I am having a problem in running a very simple calculation - an scf > cycle for fcc Si. > > I had set up a file for fcc Si and I had ran it successfully, until I > realized that the space group found through init_lapw was not correct. Then > I set the calculation up again, and this time, the space group is found > correctly. But now that everything is set up correctly, I get an error when > executing run_lapw in the second SCF cycle (lapw0 - lapw1 - lapw2 - core - > mixer): > > hup: Command not found. > Invalid null command. > LAPW0 END > Invalid null command. > forrtl: severe (24): end-of-file during read, unit 5, file > /home/mverissi/WIEN2k/fcc_Si/fcc_Si.in1 > Image PC Routine Line Source > > lapw1 0000000000515D3D Unknown Unknown Unknown > lapw1 0000000000514845 Unknown Unknown Unknown > lapw1 00000000004B57E0 Unknown Unknown Unknown > lapw1 000000000046EFEA Unknown Unknown Unknown > lapw1 000000000046E7E0 Unknown Unknown Unknown > lapw1 0000000000493A1C Unknown Unknown Unknown > lapw1 000000000042FF33 inilpw_ 362 > inilpw.f > lapw1 0000000000432773 MAIN__ 42 > lapw1_tmp_.F > lapw1 0000000000404C4C Unknown Unknown Unknown > libc.so.6 00002B65BB2FB5A6 Unknown Unknown Unknown > lapw1 0000000000404B49 Unknown Unknown Unknown > > If I cat the file fcc_Si.in1, it only gives me > > EF=0.35199 (WFFIL, WFPRI, ENFIL, SUPWF) > > while the other .in1* (fcc_Si.in1c and fcc_Si.in1_st) files give me both > > WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) > 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT > 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 0 0.30 0.000 CONT 1 > 1 0.30 0.000 CONT 1 > 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 0 0.30 0.000 CONT 1 > 1 0.30 0.000 CONT 1 > K-VECTORS FROM UNIT:4 -9.0 2.5 10 red emin/emax/nband > > Now, The only difference from now to the case where the space group was > wrong is that the space group fcc Si, 216, has no inversion symmetry, so it > would require a complex calculation. For the other calculation, where the > space group was wrong, inversion symmetry was indeed present, and it runs > perfectly. Looking at the dayfile, indeed: > > start (Wed Nov 3 16:29:43 CET 2010) with lapw0 (40/99 to go) > > cycle 1 (Wed Nov 3 16:29:43 CET 2010) (40/99 to go) > > > lapw0 (16:29:43) 1.2u 0.0s 0:01.31 100.7% 0+0k 0+520io 0pf+0w > > lapw1 -c (16:29:45) 1.7u 0.2s 0:02.01 99.5% 0+0k 0+9464io 0pf+0w > > lapw2 -c (16:29:47) 0.5u 0.0s 0:00.57 101.7% 0+0k 0+544io 0pf+0w > > lcore (16:29:47) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+248io 0pf+0w > > mixer (16:29:47) 0.0u 0.0s 0:00.02 200.0% 0+0k 0+768io 0pf+0w > :ENERGY convergence: 0 0.0001 0 > :CHARGE convergence: 0 0.0000 0 > ec cc and fc_conv 0 1 1 > > cycle 2 (Wed Nov 3 16:29:47 CET 2010) (39/98 to go) > > > lapw0 (16:29:47) 1.2u 0.0s 0:01.27 100.7% 0+0k 0+488io 0pf+0w > > lapw1 (16:29:49) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w > error: command /usr/local/software/install/Wien2K-ifort11.1/lapw1 > lapw1.def failed > > > stop error > > So it starts the first scf step by executing a complex calculation, as it > should be for the case where no inversion symmetry is present, but in the > second step it calls a real calculation. What files should be corrected in > order to fix this bug? > > Best regards, > > Marcos > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101103/08943e78/attachment.htm>
