[Wien] Invalid atomic configuration in lstart
Shu Miao
shu at caltech.edu
Wed Aug 30 23:54:09 CEST 2006
Hello all
I am running a small calculation about MgO. When I execute lstart with
default setting, it shows "invalid atomic configuration". The
case.outputst file shows:
***********
WARNING: specified Element not in daRHFS
NUMBER OF ITERATIONS 350
PRECISON OF ENERGIES 5.00E-07
WAVEFUNCTION 1.00E-06
POTENTIAL 1.00E-06
INTEGRATION WITH 961 POINTS STARTING AT 0.0012/12 AND INCREMENT 0.0126
ORBITAL OCCUPATION TRIAL ENERGIES
****************
I try the TiC example and get same problem. No threads about this in the
mailing list. I think there must be some configuration problems on my
side but have no idea what they are. Please advise.
Thank you
Shu Miao
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