[Wien] Wien 2K Startup

[Stefaan Cottenier]

Don't neglect the file handling that the run_lapw script is doing, like 
e.g. gluing all outputs (case.scf0, case.scf1, ...) of the individual 
programs (lapw0, lapw1,...) together to 1 case.scf at the end of each 
iteration. If you execute binary by binary yourself, such essential 
steps are omitted.

Stefaan

>Hi all,
>
>During the run_lapw phase the whole scf cycle is repeated a number of 
>times. how do we calculate the iterations if we perform the process 
>manualy just by calling the binaries.
>After i completed the one iteration of the commands,
>lapw0, lapw1, lapw2, lcore, and mixer
>i got the following scf files  
>-rw-r--r--  1 malik dps*    0 Nov 29 13:24 atype.scf*
>-rw-r--r--  1 malik dps 5995 Nov 29 13:13 atype.scf0
>-rw-r--r--  1 malik dps 2966 Nov 29 13:23 atype.scf1
>-rw-r--r--  1 malik dps 4251 Nov 29 13:24 atype.scf2
>-rw-r--r--  1 malik dps 1659 Nov 29 13:24 atype.scfc
>-rw-r--r--  1 malik dps 1790 Nov 29 13:26 atype.scfdm
>-rw-r--r--  1 malik dps 1234 Nov 29 13:24 atype.scfm
>-rw-r--r--  1 malik dps  127 Nov 29 13:15 atype.scforb
>
>You can see the atype.scf file has a size 0 what is the reason for that.
>is it normal or i just missed something.
>
>many thanks in anticipation.
>
>best regards,
>
>Malik
>
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