[Wien] help
Laurence Marks
laurence.marks at gmail.com
Thu May 7 03:00:38 CEST 2020
Why do you want to fix them? In general that is (IMHO) bad science.
What do you want to fix? X, y, z or all?
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, May 6, 2020, 19:49 djamel slamnia <djamel4009 at yahoo.fr> wrote:
> yes that what i want to fix certain atom positions
>
> for this positions :
> ATOM 1 position1 :X= 0.88670000 Y=0.66666667 Z=0.75000000
> > position2 :X= 0.33333333 Y=0.22003333 Z=0.41666667
> > position3 X= 0.77996667 Y=0.11330000 Z=0.08333333
> >
> > ATOM2 position1X=0.25390000 Y=0.25540000 Z=0.66020000
> > Position2X= 0.74460000 Y=0.99850000 Z=0.32686667
> > Position3 X= 0.00150000 Y=0.74610000 Z=0.99353333
> >
> > ATOM3position1 X=0.66666667 Y=0.07740000 Z=0.83860000
> > Position2X= 0.92260000 Y=0.58926667 Z=0.50526667
> > Position3 X= 0.41073333 Y=0.33333333 Z=0.17193333
> >
> > ATOM4position1X=0.33333333 Y=0.38240000 Z=0.91640000
> > Position2X= 0.61760000 Y=0.95093333 Z=0.58306667
> > Position3 X= 0.04906667 Y=0.66666667 Z=0.24973333
> >
> > ATOM5position1 X=0.37650000 Y=0.17900000 Z=0.80190000
> > Position2 X= 0.82100000 Y=0.19750000 Z=0.46856667
> > Position3 X= 0.80250000 Y=0.62350000 Z=0.13523333
> >
> > ATOM6 position1X=0.85110000 Y=0.15410000 Z=0.69700000
> > Position2 X= 0.84590000 Y=0.69700000 Z=0.36366667
> > Position3 X= 0.30300000 Y=0.14890000 Z=0.03033333
> >
> > ATOM7position1X=0.00060000 Y=0.43250000 Z=0.91230000
> > Position2 x= 0.56750000 Y=0.56810000 Z=0.57896667
> > Position3 X= 0.43190000 Y=0.99940000 Z=0.24563333
> >
> > ATOM8 position1 X=0.66800000 Y=0.76580000 Z=0.91990000
> > Position2 X= 0.23420000 Y=0.90220000 Z=0.58656667
> >
> > Position3 X= 0.09780000 Y=0.33200000 Z=0.25323333
>
>
> accordng to position
> icase.inM :
> for atom 1 : 1.0 1.0 1.0 1
> for atom 2 1.0 1.0 1.0 1
> for atom 3 1.0 1.0 1.0 1
> 1.0 1.0 1.0 1
> 1.0 1.0 1.0 1
> 1.0 1.0 1.0 1
> 1.0 1.0 1.0 1
> 1.0 1.0 1.0 1
> which i put 0 or 1 in case.inM ???
>
>
> Le mercredi 6 mai 2020 à 23:59:07 UTC+1, Laurence Marks <
> laurence.marks at gmail.com> a écrit :
>
>
> No, you do not have to change case.inM unless you want to fix certain atom
> positions (not recommended by me). Only to be done by experts please.
>
> If you have an old case.inM from some related but different structure in
> the diretory, delete it -- a correct one will be generated for you when it
> is needed.
>
> On Wed, May 6, 2020 at 5:19 PM djamel slamnia <djamel4009 at yahoo.fr> wrote:
>
> thanks a lot for reply Mr Blaha
>
> yes it will be creat it automaticaly but we have to change the file
> case.inM according to positions of atoms
>
>
>
> Le mercredi 6 mai 2020 à 21:14:14 UTC+1, Peter Blaha <
> pblaha at theochem.tuwien.ac.at> a écrit :
>
>
> Yes, you need a case.inM file.
>
> But don't worry, it will be created automatically for you when you run
>
> run_lapw -min
>
>
>
> Am 06.05.2020 um 21:52 schrieb djamel slamnia:
> > *dear wien2k user's *
> > *for minimisation positions: i need case.inM for position below ???*
> >
> > ATOM 1 position1 :X= 0.88670000 Y=0.66666667 Z=0.75000000
> > position2 :X= 0.33333333 Y=0.22003333 Z=0.41666667
> > position3 X= 0.77996667 Y=0.11330000 Z=0.08333333
> >
> > ATOM2 position1X=0.25390000 Y=0.25540000 Z=0.66020000
> > Position2X= 0.74460000 Y=0.99850000 Z=0.32686667
> > Position3 X= 0.00150000 Y=0.74610000 Z=0.99353333
> >
> > ATOM3position1 X=0.66666667 Y=0.07740000 Z=0.83860000
> > Position2X= 0.92260000 Y=0.58926667 Z=0.50526667
> > Position3 X= 0.41073333 Y=0.33333333 Z=0.17193333
> >
> > ATOM4position1X=0.33333333 Y=0.38240000 Z=0.91640000
> > Position2X= 0.61760000 Y=0.95093333 Z=0.58306667
> > Position3 X= 0.04906667 Y=0.66666667 Z=0.24973333
> >
> > ATOM5position1 X=0.37650000 Y=0.17900000 Z=0.80190000
> > Position2 X= 0.82100000 Y=0.19750000 Z=0.46856667
> > Position3 X= 0.80250000 Y=0.62350000 Z=0.13523333
> >
> > ATOM6 position1X=0.85110000 Y=0.15410000 Z=0.69700000
> > Position2 X= 0.84590000 Y=0.69700000 Z=0.36366667
> > Position3 X= 0.30300000 Y=0.14890000 Z=0.03033333
> >
> > ATOM7position1X=0.00060000 Y=0.43250000 Z=0.91230000
> > Position2 x= 0.56750000 Y=0.56810000 Z=0.57896667
> > Position3 X= 0.43190000 Y=0.99940000 Z=0.24563333
> >
> > ATOM8 position1 X=0.66800000 Y=0.76580000 Z=0.91990000
> > Position2 X= 0.23420000 Y=0.90220000 Z=0.58656667
> >
> > Position3 X= 0.09780000 Y=0.33200000 Z=0.25323333
>
> >
> >
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
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>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
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