[Wien] 4-D optimization

[Peter Blaha]

> Sorry for the minimum info. I tried 3-D and got the following:
> Commandline: x optimize -up
> Program input is: "6 16 1.0 "

Why do you leave the default value of 16 in the input field for options 5-7 ??

For option 6: specify number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)

You have to enter 10 or 27 or ...

The error message even told you:

 > You must enter a proper value. Do it again.
 > number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)

>
> Invalid null command.
> ********************************************
> GENERATES STRUCT-FILES AND optimize.job
> PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:
> [1] VARY VOLUME with CONSTANT RATIO A:B:C
> [2] VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
> [3] VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
> [4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
> [5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)
> [6] VARY A, B and C (3D-case) (orthorhombic lattice)
> [7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
> [8] VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)
> ********************************************
>
> ***************************************************
> Using U2Fe3Si5_SP_Latpara_initial.struct as template.
> ***************************************************
>
> number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
> You must enter a proper value. Do it again.
> number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
> You must enter a proper value. Do it again.
> number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
> forrtl: severe (24): end-of-file during read, unit -4, file stdin
> Image PC Routine Line Source
> optimize 000000000049352D Unknown Unknown Unknown
> optimize 0000000000492035 Unknown Unknown Unknown
> optimize 0000000000442CD0 Unknown Unknown Unknown
> optimize 000000000040A6EA Unknown Unknown Unknown
> optimize 0000000000409EE0 Unknown Unknown Unknown
> optimize 000000000042633B Unknown Unknown Unknown
> optimize 0000000000423E8A Unknown Unknown Unknown
> optimize 0000000000404651 abc_ 135 optimize.f
> optimize 0000000000404066 MAIN__ 79 optimize.f
> optimize 000000000040340C Unknown Unknown Unknown
> libc.so.6 00002AC9A9147C4D Unknown Unknown Unknown
> optimize 0000000000403309 Unknown Unknown Unknown
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command /home/victor/wien2k/optimize upoptimize.def failed
>
>
>
> ----- Original Message -----
> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Date: Friday, September 16, 2011 11:26
> Subject: Re: [Wien] 4-D optimization
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
>  > 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
>  > >
>  > > ‎
>  > >
>  > >
>  > > _______________________________________________
>  > > Wien mailing list
>  > > Wien at zeus.theochem.tuwien.ac.at
>  > > http://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
>  > Email: blaha at theochem.tuwien.ac.at WWW:
>  > http://info.tuwien.ac.at/theochem/-------------------------------
>  > -------------------------------------------
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  >
>
>
> _____________________________
> Victor Y. Zenou
> PhD student
> Department of Materials Engineering
> BGU
>
> ‎
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://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
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------