[Wien] Fe_cubic_229:QTL Error (Part II)
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Fri May 7 11:56:58 CEST 2010
Dear Stefaan,
Thanks for the beautiful mail.
But I guess, I did not address my question properly.
My SCF gave an error when I added a LO for L=2.
My case.struct however is
Fe_cubic_229
B LATTICE,NONEQUIV.ATOMS: 1229_Im-3m
MODE OF CALC=RELA unit=ang
5.416713 5.416713 5.416713 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Fe NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
Thanks and with regards
I will start a totally new session and see if it works
Thanks again Stefaan,
SG
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