[QE-users] Hard PSP for Bismuth with ld1.x

[Lorenzo Paulatto]

> 5D  3  2 10.00  0.00  1.20  1.20  0.0
> 5S  1  0   2.00  0.00  1.20  1.20  0.0
> 5P  2  1   6.00  0.00  1.20  1.20  0.0
> 6S  1  0   2.00  0.00  1.20  1.20  0.0
> 6P  2  1   3.00  0.00  1.20  1.20  0.0

Hello Vahid,
because ypu specify 6S as n=1, l=0 and 6P as n=2, l=0 the code expects 
them both to have zero nodes, which may not be the case. Try to do 
something like this:
  5D  3  2 10.00  0.00  1.20  1.20  0.0
  5S  1  0   2.00  0.00  1.20  1.20  0.0
  5P  2  1   6.00  0.00  1.20  1.20  0.0
  6S  2  0   2.00  0.00  1.20  1.20  0.0
  6P  3  1   3.00  0.00  1.20  1.20  0.0

But more importantly, plot the all-electron and pseudo wavefunctions and 
check that they make sense: that they are nice an smooth, going to zero 
in a simple straightforward way insider rc.

Sometimes the pseudo part of the wavefunction can fall close to a node 
which causes very un-physical solutions.

hth

-- 
Lorenzo Paulatto - Paris