14.06.2013 11:12, wasim raja Mondal wrote:
ATOM 1 Ba1 ATOM 5 O 5
RMT( 1)=2.50000 AND RMT( 5)=0.00000
ATOM 2 Ba2 ATOM 6 O 6
RMT( 2)=2.50000 AND RMT( 6)=0.00000
ATOM 5 O 5 ATOM 5 O 5
RMT( 5)=0.00000 AND RMT( 5)=0.00000
atom Z RMT-max RMT
1 56.0 2.50000 2.50000
2 56.0 2.50000 2.50000
3 44.0 1.98 1.98
4 44.0 1.98 1.98
5 8.0 0.00 0.00
6 8.0 1.70 0.00
We see that already at the very first stage (setrmt) you have problems:
the atomic radii of 5 and 6 atoms are zero, which is certainly wrong.
Later the symmetry program also shows an error in symmetry operations:
ERROR: (multiplicity of atom 4 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 24 ISYM: 6 NSYM 24
ERROR: Check your struct file with x sgroup
And you have already an advice from the clever program:
STOP: YOU MUST FIX your struct file
Search the error in the struct file, if you fail - send it as attachment.
Best wishes
Lyudmila Dobysheva
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