Hi List,
I did some calculation with model potential SAOP with following input:

XC
LDA POSTSCF VWN
GGA POSTSCF BECKE PERDEW
MODEL SCF SAOP
END
 
keeping in the view the details in manual (p. 60-62) that model
potential should'nt be used with LDA and GGA specifications and for
energy analysis.
So I tried to use SAOP exclusively for scf and VWN-BP for energy. But
still program abruptly stops at TOTEN after giving the message that'
'core orbital en. with model potential not implemented'.....I did'nt use
any frozen core in my single point calculation.
Another problem is that according to manual specifying GGA in XC should
override default 'GGA ENERGY PW91' when MODEL SAOP is also given, yet
in my output both BECKE PERDEW and PW91 are mentioned as GGA functionals
used for energy calculation.
Am I doing some mistake in my input?
Thanks in advance and regards
  

Your's truly
Masroor Ahmad

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Received on 2003-12-09 16:25:44