[Wien] new optimization scheme

[Laurence Marks]

Ah, I had not seen this.

In the case you gave there is nothing fixing the origin naturally
along the z axis (I suspect). You need to edit case.inM to fix one of
the atom positions along the z direction to prevent the structure
freely translating along this direction (this is better for PORT as
well as MSR1a).

Note: some structures refine better in MSR1a than others.

On Fri, Jun 3, 2011 at 3:14 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> The implementation of   :FSUM in WIEN2k_11 might not work properly in all
> cases.
> Most likely, you can forget this statement (or estimate the sum of forces
> manually
> taking into account eventually MULT > 1 !!!).
> The next release should have this ok (and it will be called :FCHECK)
>
> Am 03.06.2011 10:06, schrieb Laurence Marks:
>>
>> It is hard to say as you don't provide enough information.
>> In the second case you apparently have a structure without a center
>> ofsymmetry and something very, very bad is going on along the z axis asthe
>> sum of forces should be zero with OK RKMAX/RMT etc.
>> On Fri, Jun 3, 2011 at 2:27 AM, Lyudmila V. Dobysheva<lyu at otf.pti.udm.ru>
>>  wrote:>  Dear WIEN developers,>>  I started using the new optimization
>> scheme that is in mixer (MSR1a). In one>  calculation I had lines>  :FSUM  :
>> Sum of forces Fx,Fy,Fz   0.00000   0.00000   0.00000>  (and it worked
>> well)>>  Another calculation has lines like (1):>  :FSUM  : Sum of forces
>> Fx,Fy,Fz   0.00000   0.00000  -1466.20200>  and in addtion some remark just
>> after :RTO lines  (2):>  Note: symmetry trapping>  I do not know yet whether
>> it works good as the process is going on. Energy is>  decreasing, but forces
>> still not.>>  What these 1 and 2 mean and aren't they bad?>>  Best regards>
>>    Lyudmila Dobysheva>
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>>
>> -- Laurence MarksDepartment of Materials Science and EngineeringMSE Rm
>> 2036 Cook Hall2220 N Campus DriveNorthwestern UniversityEvanston, IL 60208,
>> USATel: (847) 491-3996 Fax: (847) 491-7820email: L-marks at northwestern dot
>> eduWeb: www.numis.northwestern.eduChair, Commission on Electron
>> Crystallography of IUCRwww.numis.northwestern.edu/Research is to see what
>> everybody else has seen, and to think whatnobody else has thoughtAlbert
>> Szent-Gyorgi_______________________________________________Wien mailing
>> listWien at zeus.theochem.tuwien.ac.athttp://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
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi