[Wien] Problem in SP+SO calculation

[Shunli Shang]

Dear Prof. Blaha,

More that one month, my problem in SP+SO calculation (spin-polarization +
spin orbital coupling) still presents, e.g. in Fe6C1 (SG_162). I tried to
change all the possible input parameters, but no help.

My problem is, once the SO coupling included, in each SCF cycle WIEN2K says,
"Energy to separate semicore and valencestates:-999.00000", regardless the
initial charge density is from the "dstart" or from the convergent SP
calculation.

Attachments are four files: Fe6C1.struct, Fe6C1.inst, Fe6C1.inso and
Fe6C1.scf: the SCF results for the first iteration cycle (obtained in a
Itanium2 machine and GOTO's lib), where the charge density was taken from
the running of dstart [-up, -dn].
Other parameters I used are as follows, besides the default values.
ENERGY to separate core and valence states: -7Ry.
RK=7.5
K points in full BZ: 1500.
mixer factor: 0.10

Could you please help me find the solution?   I would appreciate your
assistance.

Best regards,
Shunli

*************************************
Dr. Shunli Shang
Laboratory of Materials Science
Delft University of Technology
Rotterdamseweg 137, 2628AL, Delft
The Netherlands
Tel:  +31-15-278 8397
Fax: +31-15-278 6730
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