[CPMD-list] LSE

Natasa Mateljevic natasa.mateljevic at yale.edu
Mon Oct 21 22:18:55 CEST 2002


Hi,
I tryed running the low spin excitation on my system and this the error I 
get:
 ELECTRON TEMPERATURE(KELVIN):                            0.00000
 LOW SPIN EXCITATION (RESTRICTED OPEN SHELL)
 ROKS: I. FRANK ET AL, JCP 108 p4060 (1998)
 LSE PARAMETERS:                                    2.000  -1.000
 SPIN MULTIPLICITY:                                      SINGLET 
 OCCUPATION
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  1.0
  1.0
  VANDERBILT NOT IMPLEMENTED WITH LSE
 
 
 PROGRAM STOPS IN SUBROUTINE SETSYS|
 
Can I fix this?
Thanks,
Natasa




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