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

[Yang, Jinbo]

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
 

     
   


  

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