[Wien] problem in analysis function

[Stefaan Cottenier]

If you do not have a case.scf file, you did not complete even a single  
iteration. There must be *.error files present. Familiarize yourself  
with how to use this code by taking a related simpler case (bulk ABO3  
?) before going to a supercell with 160 atoms.

Stefaan

Quoting Dong Su <Dong.Su at asu.edu>:

> Dear Wien2k users:
>
> I got a problem in using analysis function in Wien2k.(V 7.3)
> I am calculating a ABO3 super cell in parallel mode with 32 nodes.   
> The unit cell has 160 atoms.
> I tried to use analysis to see the "ENE FER DIS NEC-new NEC-old   
> MMTOT" from case.scf file but have not got any result.
>
> In the SCF files,I only found:
> case.scf0;
> case.scf1;
> case.scf1-1;
> case.scf1-2;
> case.scf2
> case.scf2p
> case.scfc
> case.scfm
> In each scf file, I do not find any :ENE or other phrase.
>
> Does it look normal?
> Could you please tell me the possible problem there?
>
>
> Dong SU,Ph.D
> Dept. Of Physics, Arizona State University
> P.O. Box 871504
> Tempe, Arizona 85287-1504
> Phone: 480-965-6327
> Fax: 480-965-7954
> E-mail: dong.su at asu.edu
>
>
>
> _______________________________________________
> 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