Hello, Vishal Jain,
Gavin is right, the Warnings should disappear if you accept to use the
new case_nn.struct generated by nn. Do sgroup after accepting to replace
case.struct by case_nn.struct. This will find the new space group and
symmetries (you broke some symmetries by removing the atom).
I think the program will recommend a new struct file in a following step
that you can accept, which will remove the error.
On 5/2/2013 11:09 PM, vishal jain wrote:
Dear All
I start with TiC structure file and generate TiC super structure using
STRUCGEN.
After removing one atom is shows foll
Dear All
I start with TiC structure file and generate TiC super structure using
STRUCGEN.
After removing one atom is shows following error in nn calculation
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE C
3 matches
Mail list logo
