You cannot make a calculation with RMT=0.06 bohr for Ni ????? > I am trying to do calculations for monoclinic Zr2Ni7 with the following > struct file: > > > CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m > MODE OF CALC=RELA unit=ang > 23.041440 8.877937 15.561901 90.000000 90.000000 95.830000 > ATOM -1: X=0.61330000 Y=0.21150000 Z=0.00000000 > MULT= 2 ISPLIT= 8 > -1: X=0.38670000 Y=0.78850000 Z=0.00000000 > Zr1 NPT= 781 R0=0.00010000 RMT= 2.4300 Z: 40.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -2: X=0.88400000 Y=0.26950000 Z=0.00000000 > MULT= 2 ISPLIT= 8 > -2: X=0.11600000 Y=0.73050000 Z=0.00000000 > Zr2 NPT= 781 R0=0.00050000 RMT= 2.4300 Z: 40.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.24600000 Y=0.25610000 Z=0.00000000 > MULT= 2 ISPLIT= 8 > -3: X=0.75400000 Y=0.74390000 Z=0.00000000 > Ni1 NPT= 781 R0=0.00050000 RMT= 0.0600 Z: 28.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000
-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------