[Wien] Problem with SO calculations
Irina Shikhman
shikhman.irina at gmail.com
Wed Oct 5 16:15:11 CEST 2011
Ok, I'll try to specify.
1) I'm using the current version of Wien2k/W2WEB (WIEN2k_11.1)
2) I did Initialize calculation from structure without SO
3) Then I did regular SCF-calculations (for spin-polarized case)
4) after that I saved the result
5) than I did initialize SO (using initso-lapw)
6) and finally I did SCF-cycle with SO
I have read this sequence of actions in Userguide...
I checked the changes in case.in2c. They are different after symmetso and
preparation of the input files, after x kgen it similar to case.in2c after
symmetso.
In calculations with SO 100 I see the same thing. And after symmetso files
case.in2c with SO 100 and SO 110 are the same. After preparation of the
input files thet are different.
I don't know, what's going wrong...
Could you help me with this problem, please?
After symmetso file case.in2c looks like (for 110 and 100):
TOT (TOT,FOR,QTL,EFG,FERMI)
-12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 4 0 4 4 6 0 6 4 -3 2
0 0 2 0 4 0 4 3 6 0 6 3 6 6
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
After preparation of the input files it looks like this (for 110):
TOT (TOT,FOR,QTL,EFG,FERMI)
-12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4
6 6
0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6
-6 6
0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6
-6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4
5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4
5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
After preparation of the input files it looks like this (for 100):
QTL (TOT,FOR,QTL,EFG,FERMI)
-12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4
0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6
-6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4
5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
2 октября 2011 г. 17:15 пользователь Gerhard Fecher
<fecher at uni-mainz.de>написал:
> you don't tell much details about your calculation,therefore its hard to
> guess.
>
> 1) What version of Wien2k/W2WEB are you using, there was a problem with the
> SO initialisation in older Versions
> (check my question earlier and Peters reply in the mailing list)
>
> 2) Did you do the initialisation from the structure without SO or did you
> use the 001 structure ?
> Check the changes in case.in2c (and similar) after symmetso and preparation
> of the input files
> and another time after x kgen for both cases (001 and 110)
> they should have different LM lists,
> maybe you see what may go wrong in your in2c file
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ирина
> Шихман [shikhman.irina at gmail.com]
> Gesendet: Freitag, 30. September 2011 17:10
> Bis: A Mailing list for WIEN2k users
> Betreff: [Wien] Problem with SO calculations
>
> Dear all Wien2k users,
>
> I have a problem with calculations SCF with SO for Fe3O4 (cubic structure).
> I have calculated it for direction of magnetization (1 0 0) without any
> problems. But for direction of magnetization (1 1 0) again and again I'm
> getting error like this:
>
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPWSO END
> forrtl: severe (64): input conversion error, unit 5, file
> /home/../../../../XY_3.in2c
> Image PC Routine Line Source
> lapw2c 000000000053C2CA Unknown Unknown Unknown
> lapw2c 000000000053AE45 Unknown Unknown Unknown
> lapw2c 00000000004DF5F6 Unknown Unknown Unknown
> lapw2c 000000000049C3B6 Unknown Unknown Unknown
> lapw2c 000000000049BB29 Unknown Unknown Unknown
> lapw2c 00000000004C2033 Unknown Unknown Unknown
> lapw2c 00000000004BFC2A Unknown Unknown Unknown
> lapw2c 0000000000471EB6 MAIN__ 235
> lapw2_tmp_.F
> lapw2c 0000000000403CEC Unknown Unknown Unknown
> libc.so.6 0000003313E1D994 Unknown Unknown Unknown
> lapw2c 0000000000403BF9 Unknown Unknown Unknown
>
> > stop error
>
> At first, I have done SCF-cycle without SO. Than I've used initso_lapw. And
> after that I've tryed to run SCF-cycle with SO. But again and again I have
> got this error.
> It would be great, if someone could help me.
>
> case.in1, case.in2c, case.inso files are in attachements. I can send other
> files if necessary.
>
> Thanks in advance.
>
> --
> Best regards,
>
> Irina Shikhman
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
Best regards,
Irina Shikhman
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