[Wien] DSTART fails for 'mini' trying to treat complex case as real

[Oleg Rubel]

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