[Pw_forum] Failed in tests and examples

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Fri Aug 28 08:29:27 CEST 2015


> nl  pn  l   occ               Rcut            Rcut US             E pseu
> 
> 4S  1  0  1.00      2.00000000000      2.50000000000      0.00000000000
> 4S  1  0  0.00      2.00000000000      2.50000000000      0.00000000000
> 4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
> 4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
> 3D  3  2  9.00      1.60000000000      2.50000000000      0.00000000000
> 3D  3  2  0.00      1.60000000000      2.50000000000      0.00000000000

pn means pseudo-n-quantum-number, i.e. the first line is a "n=1 l=0"-like 
state, i.e. spherical with zero nodes. 

hth

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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