Dear Wien2k users and developers, I want to simulate an Aluminum cubic FCC cell, with four atom basis (1 corner, 3 face-centered) explicitly given and no symmetry considered. I have made the initialization skipping executing the symmetry shell. every thing goes ok during the initialization until executing the starting density: density.error file is produced: 'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 1 'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.0000000 'ROTDEF' - atomposition of index 0.0000000 0.0000000 0.0000000 How can I proceed if I want to not use any kind of symmetry? please see below my mater input struct file P LATTICE,NONEQUIV.ATOMS: 4 MODE OF CALC=RELA unit=bohr 7.653000 7.653000 7.653000 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 4 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 6 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 7 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 8 thanks in advance and best regards -------------------------------------------------------------------------------------------------- Abedalhasan BREIDI PhD student in Condensed Matter Universit? de Metz - Institut de Physique LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES Adresse:1 Boulevard Arago- BP 87811 57078 METZ CEDEX 3 - FRANCE http://www.univ-metz.fr/recherche/labos/lpmd/ Abedalhasan.breidi at univ-metz.fr ---------------------------------------------------------------------------------------------------- _________________________________________________________________ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/10599b70/attachment.htm>