You should make all four positions explicitly inequivalent (by replacing the first space after 'Al' by 1-2-3-4, respectively) and do not skip the symmetry step (start with 0 symmetry operation in your initial case.struct, to let the proper symmetry operations be generated).
Stefaan > 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. Get it now. > <https://signup.live.com/signup.aspx?id=60969> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be