[Wien] case.in2 missing, how to generate it?

[Torsten Andersen]

As far as I remember it should be safe to simply copy case.in2c to case.in2.

Best regards,
Torsten Andersen.

Yang, Jinbo wrote:
> Dear Users
> 
>    I tried to calculate the DOS of CaFeO3( spin polarized case) after the SCF cycles. However, the file "case.in2" was lost. I try to create the "case.in2" according to the user's guide (page 85)using initialize cal. But, "case.in2" was not able to be generated by the process, except case.in2c was obtained. Why? (There is no complex calculation in this session). Any suggestion is highly appreciated. Can I use "case.in2c" to calculate DOS?
> 	It is no problem to generate the "case.in2" for the other systems with high symmetry. I have used space group P1 to build the magnetic structure for CaFeO3, total 20 atoms in the unit cell. Please see the attached case.struct. 
> 
> 
> Thank you
> 
> Jinbo Yang
> Materials Research Center 
> University of Missouri-Rolla
> Rolla, MO 65401
> USA
> Phone: +01-573341-6165
> Fax:  +01-573-341-2071
> E-mail: jinbo at umr.edu


-- 
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/