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

[Stefaan Cottenier]

This might be a bug in the new min_lapw script (I guess Peter is  
working on it). As a temporary fix, comment away all calls to 'dstart  
-super' and 'clmextrapol', and it should work.

Stefaan



Quoting Oleg Rubel <rubel at Physik.Uni-Marburg.de>:

> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Stefaan Cottenier
Computational Materials Engineering (CME) &
Center for Computational Engineering Science (CCES)
RWTH Aachen University
Mauerstrasse 5
DE-52064 Aachen
Germany

e-mail: stefaan.cottenier at fys.kuleuven.be (preferred)
         cottenier at ghi.rwth-aachen.de (avoid)


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm