Dear Prof. Peter Blaha WIEN2k Users,
I am doing supercell calculations for the
orthorhombic system of ABC3 type with space group cmmm (65). I created
supercell of 2x1x1, (A-2, B-2, C-6 elements created) i removed one element
(B1) in order to create vacancy and i replaced
sgroup(16:17:52) warning: No literal name specified for atom 2.
Using Z value as identifier.
The warning suggests that in StructGen, the first box next to Atom 1 (or
2) is likely empty, when it should contain the name of the atom.
lstart(16:18:48) SELECT XCPOT:
Dear Stefaan sir,
Thank you sir for your reply. I accepted the new nn, spacegroup files, i
did instgen_lapw and i accepted the new case.inst file after initialization
but still I am getting same error.
Thanking you
Regards
G.Shwetha
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Dear Gavin Abo sir,
Thank you for your reply sir, i just want to create vacancy so i
removed the atom next to the atom2. Is it correct procedure sir, is there
any other way.
Thanking you
Regards
G.Shwetha
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