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

[Fred Nastos]

On July 28, 2004 12:43 am, 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.

More likely, case.in2 was never produced.

> 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.

This should be a complex calculation.  CaFeO3 has no centre of
inversion.  See the bottom of page 13 of theusersguide.  Look into
the output of cafeo3.outputs and cafeo3.outputsgroup.  These are
excellent files to read and they tell you all sorts of important
information.

For example, cafeo3.outputs has the line:
	PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION

Also, cafeo3.outputsgroup has the line:
	Number and name of space group: 1 (P 1)

Space group 1 has no symmetry, not even inversion.

> Can I use "case.in2c" to calculate DOS?

In your case, yes.

> 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.

I would say space group P1 has low symmetry.