[Wien] Wien 2K Startup

Malik malik at dps.uibk.ac.at
Thu Nov 30 10:49:36 CET 2006

Dear Javad,
I am very much thankful to you for your valueable Wien2k Notes and for 
spending a lot of time for me.
Many many thanks once again.



Javad hashemifar wrote:

>To have the case.scf file, after finishing every iteration you can
>simply do as follows:
>cat case.scf0  >> case.scf
>cat case.scf1  >> case.scf
>cat case.scf2  >> case.scf
>cat case.scfc  >> case.scf
>cat case.scfm >> case.scf
>Javad Hashemifar
>On 11/29/06, Torsten Andersen <thor at physik.uni-kl.de> wrote:
>>Dear Malik,
>>this is normal. Read the shell-scripts!!!! AND the manual!!! in order to
>>find out how to do this correctly. And if you can't decipher the
>>shell-scripts, read a book on scripts and one on standard UNIX commands.
>>The scf* files are concatenated (in the correct order) into the
>>scf-file. The number of sets of scf*-files in the scf file determines
>>the number of iterations. Use the _lapw scripts to run the programs
>>unless you know what you are doing - otherwise nothing is recorded about
>>the iterations.
>>Best regards,
>>Torsten Andersen.
>>Malik wrote:
>>>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,
>>>Wien mailing list
>>>Wien at zeus.theochem.tuwien.ac.at
>>Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
>>AG Hübner, Department of Physics, Kaiserslautern University
>>http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at

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