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
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:
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
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