[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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