Dear Wien2k Users, I am running WIEN2k_08.1 (Release 14/12/2007) in a 'mini' mode using the command
min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -fc 0.5 -ec 0.0001 -cc 0.001' In the beginning, I saw a strange error DSTART - Error although dstart runs fine during the initialization (init_lapw). The error-file says marc-hn:~/wien_work/GaAsBeta2_2x4> cat dstart.error 'DSTART' - can't open unit: 15 'DSTART' - filename: GaAsBeta2_2x4.in2 'DSTART' - status: old form: formatted The structure I calculate is a GaAs surface, which does not have an inversion symmetry. Therefore, Wien2k should search for the *.in2c file, but it does not as you can see from the error message above. The dstart.def file (see below) also seems to be constructed for the 'real' and not for the 'complex' version, although the former dstart.def generated after inicialization was 'complex' (not shown here). marc-hn:~/wien_work/GaAsBeta2_2x4> cat dstart.def 6,'GaAsBeta2_2x4.outputd','unknown','formatted',0 13,'GaAsBeta2_2x4.in0_std','unknown', 'formatted',0 14,'GaAsBeta2_2x4.in0','old', 'formatted',0 15,'GaAsBeta2_2x4.in2', 'old', 'formatted',0 17,'GaAsBeta2_2x4.in1', 'old', 'formatted',0 16,'GaAsBeta2_2x4.test', 'unknown','formatted',0 20,'GaAsBeta2_2x4.struct', 'old', 'formatted',0 81,'GaAsBeta2_2x4.rsp', 'old', 'formatted',0 51,'new_super.clmsum', 'unknown','formatted',0 According to the log-file below, Wien2k calls 'dstart -super', but '-c' switch is missing. Later on 'lapw1' is called with the '-c' option as it should be. marc-hn:~/wien_work/GaAsBeta2_2x4> cat :log > (init_lapw) options: Wed Apr 2 17:05:17 CEST 2008> (x_lapw) nn -f GaAsBeta2_2x4 Wed Apr 2 17:05:19 CEST 2008> (x) nn Wed Apr 2 17:05:27 CEST 2008> (x) sgroup Wed Apr 2 17:05:34 CEST 2008> (x) symmetry Wed Apr 2 17:05:38 CEST 2008> (x) lstart Wed Apr 2 17:08:04 CEST 2008> (x) kgen Wed Apr 2 17:09:16 CEST 2008> (x) kgen Wed Apr 2 17:09:34 CEST 2008> (x) kgen Wed Apr 2 17:09:47 CEST 2008> (x) dstart -c > (min) options: -i 100 -s 10 -j run_lapw -p -I -i 40 -fc 0.5 -ec 0.0001 -cc 0.001 GaAsBeta2_2x4.inM has been created automatically Wed Apr 2 17:28:13 CEST 2008> (x) dstart -super > (min) recover inm-file & call job run_lapw -p -I -i 40 -fc 0.5 -ec 0.0001 -cc 0.001 > (run_lapw) options: -p -I -i 40 -fc 0.5 -ec 0.0001 -cc 0.001 Wed Apr 2 17:28:13 CEST 2008> (x) lapw0 -p Wed Apr 2 17:34:57 CEST 2008> (x) lapw1 -c -p In principle 'mini' runs on the base of the density calculated in the initialization, but it should not probably be like that. I will be thankful for any pointers. Oleg Rubel =========================== Faculty of Physics Philipps University Marburg Germany