There seem to be an error in OUT file of ATOM -
in most places concerning the list of 'nl' values for pseudopotential
generation, the 'n' value is shown starting from 1, instead of showing
just valence electrons:
As pseudopotential generation: Troullier-Martins
nl s eigenvalue rc cdrc delta
1s 0.5 -1.062777 1.496969 0.283853 -1.503458
2p -0.5 -0.395428 1.898289 0.308215 -1.059701
2p 0.5 -0.375457 1.898289 0.291133 -1.119899
3d -0.5 0.000000 2.499179 0.000000 -11.713099
3d 0.5 0.000000 2.499179 0.000000 -11.714532
4f -0.5 0.000000 3.968839 0.000000 -18.116540
4f 0.5 0.000000 3.968839 0.000000 -18.117588
while it should be 4s, 4p, 4d, 4f
Otherwise the output (for As atom with 4S 4p valence electrons)
n = 3 l = 2 s =-0.5
WARNING: This orbital is not bound!
n = 3 l = 2 s = 0.5
WARNING: This orbital is not bound!
n = 4 l = 3 s =-0.5
WARNING: This orbital is not bound!
n = 4 l = 3 s = 0.5
WARNING: This orbital is not bound!
looks very confusing for a begginer.
And another question:
How can one be sure that the pseudopotential is norm-conserving (i.e.
that rc is not too small - too close to the node)?
or this error indicates exactly to problems with norm-conservation?:
error in gamfind (aka v0pp) - delta not found
stop parameter =863
Sincerely,
Alexander Vozny,
University of Sherbrooke, Canada
