[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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