[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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