[Wien] lapw1.error
santhy kathirvelu
k_santhy79 at yahoo.co.in
Wed Jul 11 18:09:51 CEST 2007
Dear Wien2k users,
I am trying to find the energy and magnetic moment of Fe-BCC. I used RMT=2.3, RKMAX=8, GMAX=12 and k-point=1000. To find the optimized structure, I used the option "vary volume with constant a:b:c ratio" and volume changes with -1,0,1%. But I get error in lapw1.
'INILPW' - can't open unit: 18
'INILPW' - filename: Fe-BCC.vsp
'INILPW' - status: old form: formatted
'LAPW1' - INILPW aborted unsuccessfully.
When I had gone through the site http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006903.html
Mr. Stefaan answered in that try to run it as non-spin polarized. But my system is magnetic in nature.
Could some one able to help me?
Thanks in advance
With regards,
Santhy Jaiker
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