[Wien] (no subject)

zhang YS Zhang zhangysthinker at hotmail.com
Wed Sep 3 11:10:19 CEST 2003


Dear sir:
  I calculate a large system. In the initialion, all sees ok except the 
symmetry.
In the case.outputs. There are some informations like this:

  DETERMINATION OF POINTGROUP FOR ALL POSITIONS
  ........................
  .........................
  .........................
 H 26      :  16 Atoms, Index 993 to ***
 H 27      :  16 Atoms, Index *** to ***
 H 28      :  16 Atoms, Index *** to ***
 H 29      :  16 Atoms, Index *** to ***
 H 30      :  16 Atoms, Index *** to ***
 H 31      :  16 Atoms, Index *** to ***
 H 32      :  16 Atoms, Index *** to ***
 H 33      :  16 Atoms, Index *** to ***
 H 34      :  16 Atoms, Index *** to ***
 number of atoms: ***
 ...............................
That seems during the DETERMINATION OF POINTGROUP ,only the number of atmo 
below 1000 can be outputed correctly. But this seems not to affect the next 
lsart or dstar. I am not sure about it. Can I can neglect it safely?
 And I use the version wien2k (about september, 2002)

Best wishes

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