[Wien] Problem with SO calculations
Irina Shikhman
shikhman.irina at gmail.com
Sat Oct 8 14:57:36 CEST 2011
Thank You very much for help!
As you told, after initso equivalent atoms get split into non-equivalent
ones, thus the
number of atoms changes from 3 to 5. For SO-calculations was used new struct
file. I saw it, but didn't pay attention.
After Your letter, I tryed to do calculations with 5 atoms from the begining
(all calculations, SCF without SO and with SO). So, there is not any problem
now.
Thanks for help!
2011/10/6 Peter Blaha <pblaha at theochem.tuwien.ac.at>
> 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<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>>
>> [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<wien-bounces at zeus.theochem.tuwien.ac.at>>]"
>> im Auftrag von "Ирина Шихман [shikhman.irina at gmail.com <mailto:
>> shikhman.irina at gmail.**com <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 <Wien at zeus.theochem.tuwien.ac.at><mailto:
>> Wien at zeus.theochem.**tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>>
>>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>>
>>
>>
>> Best regards,
>>
>> Irina Shikhman
>>
>>
>> ______________________________**_________________
>> Wien mailing list
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>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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
> ------------------------------**-----------
>
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
--
Best regards,
Irina Shikhman
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