[CPMD-list] LSE

[Salomon Billeter]

Hi,

>  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?

unfortunately, there is no quick and easy fix for that. You can either use
another type of PP or do an unrestricted KS calculation if your symmetry
allows that. For triplets, LSD works fine with the correct occupations. For
excited state singlets (as in your output), the only quick option you have
is using another type of PP.

Best regards,
Salomon