[Wien] SP+SO calculation

[Shunli Shang]

Dear Blaha,



Thanks for your reply.

I followed the description in the UG to do the SP+SO calculation. My purpose
is to estimate the influence of SO coupling on hyperfine filed (HFF) of Fe
atom.

My steps are:

(1) only to do the spin-polarized calculation and to get the convergent
results (I am sure the results are OK).

(2) save_lapw.

(3) use "initso_lapw" (in terminal) to prepare the input files used for
SP+SO calculation, the symmetso has been run and the new structure file has
been accepted. The *.inso file is as follows, where the first atom is Fe the
second one is C, in the sixth line of the *.inso file, I used the default
values for linearized energy (e-lo) and step (de), and it seems no
influences with and without "STOP" at the end of the sixth line.

------------------------------------

WFFIL

 4  1  0

 -10.0000   3.50000

   0.  0.  1.

 1

 1   -4.97    0.005   STOP

 1  2

------------------------------------

(4) perform the "runsp_lapw -so" calculation.

In each SCF cycle there are messages:

QTL-B VALUE .EQ.    (<5)

Energy to separate semicore and valencestates:-999.00000

After convergence, the obtained properties seem OK (?), e.g. the HFF and
Total energy.



(5) perform the "runsp_lapw -so -in1new 2" calculation

In each SCF cycle there is message:

Energy to separate semicore and valencestates:-999.00000

The obtained HFF is unreasonable. (after 20 times SCF cycles, still no
convergent evidence).



Could you please tell me why the energy to separate semicore and
valencestates is so large (-999.00)?  and could you please give me some
suggestions?  Please let me know if you need more information.



Best regards,

Shunli Shang





----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, July 18, 2004 12:35 PM
Subject: Re: [Wien] SP+SO calculation


> > I have a question on performing the SP+SO (spin-polarized + spinorbit)
> > calculation for Fe6C (space group, 162_P-31m, where Fe on 6k position
and C
> > on 1a position): i.e. the QTL-B message and the energy to separate
semicore
> > and valencestates in the *.scf file.
> >
> > For only the SP calculation, it is fine, no QTL-B in the SCF file and
the
> > energy to separate semicore and valencestates is about 0.25.
> >
> > After the convergence of SP calculation, I performed the SP+SO
calculations.
> > (1) For " runsp_lapw -so" calculation, I got the convergent results, but
SCF
> > file includes the following messages:
> > QTL-B VALUE .EQ.    1.40621
> > Energy to separate semicore and valencestates:-999.00000
>
> A QTL-B of 1.4 % is usually not a problem. However:
>
> In the SP+SO calculations you should get basically the same results as in
> SP alone, since SO should be a small effect here.
> Did you put a correct inso file ? One MUST edit and modify the default
> template!!!
>
> What is the direction of your magnetization ? (0 0 1) should be fine,
> other directions would change symmetry,.....
>
> Did you run initso and symmetso ?
>
>
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
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