[Wien] a question about using 'mini' procedure

kuznetsov kuznetso at fhi-berlin.mpg.de
Thu Dec 9 14:11:31 CET 2004


Dear Wien2k Users,

I'm trying to perform a spin-polarized calculation - full relaxation calculation -  of a magnetite slab with hexagonal symmetry using the 'mini' procedure. This job is run at the parallelized computers. I tried this optimization trice with different command options (the following are results from the :log-file):

>   (min_lapw) options: -j runsp_lapw -NI -fc 0.5 -i 40
>>> (min_lapw) option 0.5 does not exist -> exit
>   (min_lapw) options: -j runsp_lapw -NI -fc 1.0 -i 40
>>> (min_lapw) option 1.0 does not exist -> exit
>   (min_lapw) options: -i 50 -j ./runsp_lapw -fc 0.5 -p -NI
>>> (min_lapw) option -p does not exist -> exit

In all cases the job crashes in a few seconds after start.

Could anybody please tell me what the right command notation should be? Should it use 'mini': 

mini -j ``runsp_lapw -NI -fc 0.5 -i 40'' or 'min_lapw':

min_lapw -j './runsp_lapw -fc 0.5 -p -NI' ? Should one use " or ' when righting the command?

Thank you very much in advance.

With best regards,
Aleksey.
--------------------------------------------------------------------------------
  Dr. Aleksey Kuznetsov  phone: +49 (30) 8413-4828
                                        e-mail: kuznetso at fhi-berlin.mpg.de 
   Fritz-Haber-Institut       
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   D-14195 Berlin (Dahlem)
   Germany   
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