[Pw_forum] Using multiple s shells
Stephen Daunheimer
triangleman at fastmail.us
Thu Aug 4 18:02:56 CEST 2005
Dear Users,
I am trying to make an ultrasoft pseudopotential for neutral K and I
would like to include the 3s, 3p and 4s shells in the valence. I saw
that the US pseudopotential for K the pwscf website was made this way.
I keep getting an error though that says "too many beta functions" and I
am assuming that this has to do with having two s shells. I have tried
setting lloc to -1 thinking that it might help but it did not. This is
what my input file looks like:
&input
title='K',
zed=19.0,
rel=1,
beta=0.5,
xmin=-7,
lsd=0,
rlderiv=2.5,
eminld=-20.0,
emaxld=20.0,
isic=0,
config='[Ar] 4s1',
nld=2,
iswitch=3,
file_logderae='K.PZ.AELOG',
dft='PZ',
/
&test
pseudotype=2,
nconf=1,
file_wavefunctionsps='K.PZ.PP',
configts(1)='3s2 3p6 4s1',
/
&inputp
lloc=-1,
rho0=1d-2,
file_pseudopw='K.US.PZ.RRKJ3',
file_logderps='K.PZ.PPLOG',
zval=9.d0,
/
6
3S 1 0 2.00 0.00 1.0800 1.2000
3S 1 0 0.00 2.30 1.0800 1.2000
3P 2 1 6.00 0.00 1.2800 1.3500
3P 2 1 0.00 1.50 1.2800 1.3500
4S 3 0 1.00 0.00 3.9800 4.2000
4S 3 0 0.00 0.50 3.9800 4.2000
Thanks for any help.
Best,
Stephen Daunheimer
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