[Wien] Problem with SO calculations
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Oct 6 07:47:02 CEST 2011
I'm not sure, what the problem is.
Yes, in spin-polarized calculations SO can lower the symmetry. This can
depend on the direction of magnetization.
The program symmetso should dedect these symmetry reductions and create new case.struct
files as well as new input files (in1,2c,c).
It can even happen, that equivalent atoms get split into non-equivalent ones, thus the
number of atoms (lines in case.in2c) may also change.
Of course, the modifications in case.struct and the input files must fit together.
You cannot use a "non-SO" struct file with "SO"-input files.
PS: symmetso is much less tested than symmetry, thus there could always be a bug ....
Check carefully the output of symmetso.
Am 05.10.2011 16:15, schrieb Irina Shikhman:
> 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 <mailto: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 <mailto:wien-bounces at zeus.theochem.tuwien.ac.at> [wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>]" im Auftrag von "Ирина Шихман [shikhman.irina at gmail.com <mailto: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 <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> Best regards,
>
> Irina Shikhman
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------
More information about the Wien
mailing list