[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

2012-08-22 Thread Sanjeev K. Srivastava
Dear Wien users 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 90.00 90.00 95.83 ATOM -1: X=0.6133 Y=0.2115 Z=0. MULT= 2

[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

2012-08-22 Thread Peter Blaha
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 90.00 90.00 95.83 ATOM -1:

[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

2012-08-22 Thread Sanjeev K. Srivastava
error for a monoclinic lattice (wien2k 9.0 version). 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