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
<pbl...@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
>
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
