[Wien] help
djamel slamnia
djamel4009 at yahoo.fr
Thu May 7 03:02:18 CEST 2020
all
Le jeudi 7 mai 2020 à 02:01:15 UTC+1, Laurence Marks <laurence.marks at gmail.com> a écrit :
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 1for atom 2 1.0 1.0 1.0 1for 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 1which 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
+43-1-5880115671
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.eduCorrosion 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"
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