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 <djamel4...@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 < > 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 > <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel0gzTpMyw$> > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel3WsO5gQQ$> > > > > -- > 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 > <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel0gzTpMyw$> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel3WsO5gQQ$> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel0gzTpMyw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel3WsO5gQQ$ > -- 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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