Dear Wien2k users, My case.in1 initially looked this
WFFIL (WFPRI, SUPWF) 8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -3.56 0.001 STOP 1 1 -1.38 0.002 CONT 1 1 0.30 0.000 CONT 1 3 0.30 0.005 CONT 1 2 0.30 0.005 CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -3.97 0.001 STOP 1 2 0.30 0.005 CONT 1 0 0.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.5 61 emin/emax/nband #red Then I ran the following command "run_lapw -cc 0.0001 -ec 0.0001 -in1new 6 " I got the following case.in1 WFFIL (WFPRI, SUPWF) 8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT .65956 6 0 global e-param with N other choices, napw 0 0.623 0.000 CONT 1 0 -2.539 0.000 CONT 1 1 0.704 0.000 CONT 1 1 -0.547 0.000 CONT 1 2 0.703 0.000 CONT 1 3 0.806 0.000 CONT 1 .65956 4 0 global e-param with N other choices, napw 0 0.579 0.000 CONT 1 1 0.715 0.000 CONT 1 1 -3.017 0.001 STOP 1 2 0.745 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.0 61 emin/emax/nband #red Now by running the command again run_lapw -cc 0.0001 -ec 0.0001 -so " Which energy do we have to take in the case.inso file If we see from case.in1, -1.38 (which usually we would have taken) for L=1 changes to 0.704 after in1new switch Do we have to put 0.704 as the energy for the first element in case.inso Any suggestion would be of great help. Suddhasattwa Ghosh -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/2b333139/attachment.htm>