No. I doubt your statements that the initialization works in one case.
Both struct files are invalid and differ only by the symmetry operations
at the end.
When you create a supercell, you must modify the resulting struct file.
Either delete an atom, add one, rename it or move it, or "label" it. You
must break the symmetry.
nn does nothing with your struct files, but sgroup detects that the cell
is 2 times larger than necessary and reduces the cell to the original
unit cell.
init_lapw should show an error after both, sgroup AND symmetry, which
you cannot neglect.
On 1/28/19 2:04 PM, shamik chakrabarti wrote:
Dear Wien2k users,
Kindly find attached herewith the
supercell (1*2*1) struct file for my simulation. The NFT_Vol_1.struct
is before considering nn initialization and NFT_Vol_1_2.struct is after
copying the case.struct_nn as suggested by the software. If I accept the
new struct file x dstart stop with the error message attached in the
mail. On the other hand, If I ignore the nn error "mult not equal" then
the initialization working fine.
Again in my computer struct2cif command is not executing due to some
unknown reason.
Kindly try to sort out these issue.
Thank you in advance.
with regards,
--
Dr. Shamik Chakrabarti
Project Employee
Dept. of Metallurgical and Materials Engineering
IIT Kharagpur
Kharagpur-721302
INDIA
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