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
