[Wien] error in lapw0

Igor Djerdj Igor.Djerdj at mat.ethz.ch
Mon Jun 4 20:12:01 CEST 2007




Dear all,
 I am trying to perform calculation on the system which comprises V, O and H.  I took into account tips and tricks which are written in the manual or faq regarding Rmax =3 or 4, Gmax up to 25, and I adjusted RMT in order to get gmin<gmax. The latter condition is fullfiled if I choose for RMTs:
V 1.77
O1 1.12
O2 0.89
O3 1.12
H  0.8. 
H is attached to O2. Especially, RMt of H and O2 are very sensitive to condition gmin<gmax. Then I run scf and meet after 1 cycle with the error in lapw0: 
IFFT TOO SMALL IN XCPOT3
2*(KKK+1) LARGER THAN IFFT PARAMETER IN XCPOT3
KKK  0 54 0
        0 54 0
IFFT 108 108 80.
What should I do?
Regards,
Igor

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