I recommend none. Fixing all atoms is the same as not minimizing internal positions.
--- 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, 20:05 djamel slamnia <djamel4...@yahoo.fr> wrote: > recommended by you > > Le jeudi 7 mai 2020 à 02:02:18 UTC+1, djamel slamnia <djamel4...@yahoo.fr> > a écrit : > > > all > > Le jeudi 7 mai 2020 à 02:01:15 UTC+1, Laurence Marks < > laurence.ma...@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 <djamel4...@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.ma...@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 <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 > 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