[Wien] (no subject)

Thanks Kurt for the kind response. SG -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt Lejaeghere Sent: Saturday, June 26, 2010 12:42 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] (no

[Wien] mini. position

It is not really clear what exactly you did, but definitely you did lot of handwork without knowing the details. RKmax =5.5 is probably a bit small for 3d elements. Compare the two lines: One says partial forces, the other one total forces. Partial forces are incomplete and only used during

[Wien] FW: Internal Coordinates minimization for Monoclinic

Most likely nobody can answer this question, because nobody understands your question. At least I did not understand what you are really doing. Did you runx optimize with option 7 ? Did you modify optimize.job or just run it unmodified ? Did you put min_lapw instead or run_lapw ? Did you

[Wien] FW: Internal Coordinates minimization for Monoclinic

Dear Prof.Blaha, Thanks for the mail. I have done the following 1. Generate the structure file and run a normal SCF with spin orbit coupling. (Since I am working on an heavy element with 18 atoms per unit cell) 2. Now my question is We can either use option 7 and generate 15 structures and

[Wien] mini. position

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[Wien] mini. position

Now I have another question. In your reply, you said With the switch -fc xx, it will switch in the last scf to total forces.. How can I get the total forces in my regular calculation? Need I do another scf calculation by adding -fc xx? Just continue with: runsp_lapw -it0 -p -i 100 -fc 1

[Wien] FW: Internal Coordinates minimization for Monoclinic

Dear Prof.Blaha, Thank you VERY VERY much for the reply. My question was especially for monoclinic lattices as my calculation time is running for days even with 16 cpu's So if I generate 15 structures, that would mean a lot of computational time and effort. A A simpler way using Wien2k

[Wien] volume optimization

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[Wien] FW: Internal Coordinates minimization for Monoclinic

Dear Prof.Blaha, Extending the discussion on internal coordinates minimization and structure optimization, I have a tetragonal body centered lattice with 58 atoms per unit cell and 8 inequivalent atoms. We can use suitable options in the optimization (c/a). Since, the number of atoms are large

[Wien] volume optimization

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[Wien] (no subject)

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[Wien] FW: Internal Coordinates minimization for Monoclinic

Only you can answer this, because it depends on what exactly you want to do and what statements you want to make. For a statement: I've optimized the atomic positions using the exp. lattice parameters, all you need to do is min_lapw For a statement: I've done a full structural optimization,