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/20101103/03ebadd2/attachment.htm>