[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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