[Wien] 4-D optimization

[Peter Blaha]

If you want to optimize only a,b,c, it is NOT a 4D case, but a 3D  (option 6, not 7).

Then: nobody can help you, when you provide us just with:

error: command ....optimize upoptimize.def failed)

Once you "click" on the button, what screen do you get ?
Do you see something like:

Commandline: x optimize (-up)
Program input is: "6 27 1.0 "

Check these two lines! it will tell you that you selected Option 6, using 27 cases and 1% changes

and then a list similar as:

number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
  PLEASE enter a percentage change of a
  Rutil_exp_abc___1.0.struct

   8.595181  8.595181  5.536080 90.000000
  Rutil_exp_abc___2.0.struct

and so on....


Am 16.09.2011 10:08, schrieb Viktor Zano:
> Hello
> - I am running wien version 10.1 on a Intel machine (quad-core) with operating system ubunto 10.04 LTS (the Lucid lynx).
> - The purpose of my calculations is to get optimize the cell parameters of monoclinic (only A,B, C and not gama).
> - In fact I can't run even 4-D optimization (puting 15 or 81 number of structure getting me "error: command ....optimize upoptimize.def failed). I tried every option to put the
> percentange and the number:
> say +/- 3% in every parameter (A,B,C)
> What shell I do?
>
>
>
> _____________________________
> Victor Y. Zenou
> PhD student
> Department of Materials Engineering
> BGU
>
> ‎
>
>
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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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