[Wien] Problem with geometry minimzation

[Peter Blaha]

Ok. From this you can clearly see that E-tot and FGL does not fit together.

Smaller forces give less negative E-tot. (At least if forces on other atoms
do not destroy this simple logic) and since PORT minimizes E-tot, it finishes,
although it has non-zero forces.

 > :FGL001: 1.ATOM 0.000000000 0.000000000 32.487000000 total forces
 > :FGL001: 1.ATOM 0.000000000 0.000000000 -16.042000000 total forces
 > :FGL001: 1.ATOM 0.000000000 0.000000000 23.586000000 total forces
 > :FGL001: 1.ATOM 0.000000000 0.000000000 28.775000000 total forces
 > :FGL001: 1.ATOM 0.000000000 0.000000000 30.827000000 total forces
 > :FGL001: 1.ATOM 0.000000000 0.000000000 32.112000000 total forces
 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01623115
 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.00155884
 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01556490
 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01607046
 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01617964
 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01621111



> I'm quite sure that my struct file is correct. The initail coordinates (as well as lattice parameters) have been taken from experiment. Before restarting the min_lapw calculation,
This does not say anything. Is R0 ok ? RMTs set properly ?

> I do remove histories (*broyd* and *tmpM files). Below, you can find the summary of (one of) my min_lapw calculation:

Is it always like this, or other runs are different ?

If yes, the problem must be somewhere else and again, without testing myself,
I cannot give more than the "standard hints", although the problem may stem
from something completely different ( Are you using the latest WIEN2k version
and have followed all bug-fixes discussed on the mailing list ?)


>>>> This almost always means that the user (you) has set the IDFT problem
>>>> up incorrectly -- GIGO.
>>>>
>>>> Have you read the optimization notes at
>>>> http://www.wien2k.at/reg_user/textbooks/ ? Do you have almost touching
>>>> spheres, bad RKMAX, k-points etc?

-- 

                                       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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