[Wien] new optimization scheme

[Peter Blaha]

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>  ------------------------------------------------------------------>  Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.>  426001 Izhevsk, ul.Kirova 132>  RUSSIA>  ------------------------------------------------------------------>  Tel.:7(3412) 442118 (home), 218988(office), 250614(F
ax)>  E-mail: lyu at otf.pti.udm.ru>          lyuka17 at mail.ru>          lyu at otf.fti.udmurtia.su>  http://fti.udm.ru/content/view/25/103/lang,english/>  ------------------------------------------------------------------>  _______________________________________________>  Wien mailing list>  Wien at zeus.theochem.tuwien.ac.at>  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
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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

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                                       P.Blaha
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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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