[Wien] initso in w2web and ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

[Peter Blaha]

SO may change the symmetry and then introduce an LM list with L=2 (which produces EFGs).
(It could even change the number of atoms,.....)

If you had  inversion symmetry (no L=2 LM in case.in2), initso
will produce a case.in2c with L=2 in the list, but it does NOT touch case.in2
(which therefore does not have the modified LMs or the correct number of atoms,...)

Without inversion symmetry, case.in2c will be overwritten with the SO input file
and you are save.

Thus, at the moment once you initialize SO  you should always run with    runsp -so
(Otherwise you have to cp case.in2c to case.in2 (only if you had inversion symmetry originally !!!).

I will modify initso_lapw, such that it it will also change case.in2 (if present)
and also print some info that one should start with     runsp -so -s lapw1


> There was recently a question on "ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !"
> I realised that there are several different cases where it appeared in my tests with so calculations:
>
> usually it vanishes after the LM list is changed by mixer in the first scf cycle
> for not complex cases it hints that so was not switched on.
>
> ** case is not complex
> 1) In the first scf cycle of an SO calculation (only in the very first but not if one restarts the calculation)
> 2) In all scf cycles if one forgets to switch on so
> 3) from the second cycle if one restarts a so calculation without so
> in 2) or 3) the message is absent when one puts the LM list from .in2c (or .in2_so)  into .in2
>
> ** case is  complex (usually only in the first cycle)
> 1) In the first scf cycle of an SO calculation (started after a non-SO calculation)
> 2) In the first scf cycle if one forgets to switch on so (also not if one continues afterwards with so)
> but not if one restarts a so calculation without so
>
> If one has a so calculation it is dangerous to use prepare new input files form initialize calc. instead of initso
> it may help if initso would overwrite the preprepared in2(c)_st files by the in2(c)_so from initialize calc.
>
> Question: Can anything  go wrong if one does not switch on so in the so-symmetry ?
>                  I guess it should only change the symmetry of the wave functions and take longer due to the reduced symmetry
>                  but no additional SO splitting appears.
>
> 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"Peter Blaha [pblaha at theochem.tuwien.ac.at]
> Gesendet: Freitag, 15. Oktober 2010 16:03
> Bis: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] initso in w2web
>
> Thanks for the report.
>
> You may put the attached initso.pl into  $WIENROOT/SRC_w2web/htdocs/util
> and I hope it fixes the problem.
>
> Am 05.10.2010 18:55, schrieb Gerhard Fecher:
>> may use the wrong in2c file if using initso_lapw from the w2web webinterface
>> when the direction is not 0 0 1
>>
>> With "Prepare new input files" the new  in2_so is copied to in2c
>>
>> Afterwards if one has an initially non complex case
>> the in2c seems to be overwritten by x kgen by a different version.
>>
>> It can be easily tested for bcc Fe using 001 and 111 as quantization axes. The LM in in2c will be the same after
>> x kgen -so, but not the ones in the in2_so (I guess for bcc the 111 should have always the 43, 63 components)
>>
>> It does not appear if the initial case was already complex (in2c_so)
>>
>> This does also not appear if one uses directly (not from w2web) the initso_lapw script where the in2c is the same like in2_so.
>>
>> (I could not see from the pearlscript in the w2web utils folder where this comes from)
>>
>> Workarround may be to call the "Prepare new input files" another time after "x kgen -so"
>>
>> Ciao
>> Gerhard
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
>
>                                         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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-- 

                                       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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