[Wien] 4-D optimization

[Viktor Zano]

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

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
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>

 _____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
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