[Pw_forum] Pseudopotential Co

Paolo Giannozzi giannozz at democritos.it
Mon Sep 22 10:46:00 CEST 2008


Álvaro Alves wrote:

>      from ld1_setup : error #         7
>      mismatched all-electron/pseudo occupations

>     config='[Ar] 3d7.0 4s2.0 4p0.0',

3d7

> 3D  3  2  4.00  0.00  1.50  2.10  1.5
> 3D  3  2  0.00 -0.30  1.50  2.10  1.5
> 3D  3  2  4.00  0.00  1.50  2.10  2.5
> 3D  3  2  0.00 -0.30  1.50  2.10  2.5 

3d4+4 = ?

-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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