[Wien] 4-D optimization
Viktor Zano
zanov at bgu.ac.il
Fri Sep 16 17:17:54 CEST 2011
Hi
Mistakly I put "16". Later I put "27" and than I got again "16".
Victor
----- Original Message -----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Date: Friday, September 16, 2011 15:10
Subject: Re: [Wien] 4-D optimization
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> > 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/-------------------------------
> -------------------------------------------
>
> _______________________________________________
> 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
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