[Wien] Problem in SP+SO calculation

[Torsten Andersen]

Dear Shunli Shang,

I believe it is the presence of a carbon that is causing your problem, 
but not necessarily the carbon itself.

Are you sure that the iron atoms are all equivalent? Try a calculation 
where you make all the iron atoms inequivalent.

Your iron RMT is probably too small. What is the core leakage?

If the same problem persists, you could try to generate a unit cell with 
90 degrees angles.

Best regards,
Torsten Andersen.

Shunli Shang wrote:
> 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
> *************************************

-- 
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/