[Pw_forum] Pt PP problem with RRKJ3 - one pseudo wave is zero
Eduardo J. Lamas
ejl7240 at chemail.tamu.edu
Fri Feb 25 22:44:08 CET 2005
Dear List members:
I am testing a PP I generated with the PP program that comes with the
espresso package.
After drawing the pseudowavefunctions I found that the column associated to
the s wave
is all zeros.
Surprisingly the PP performs well in the transferability tests especially in
that channel
(that has occupancy different from zero).
I am wondering why is that and if there could be any problem with the
subroutine that
calculate the pseudo waves in the PP package.
Any comment will be appreciated.
Regards,
Eduardo
PS.find attached the PP input files. Any comment on the parameters used will
also be
appreciated. I have to use latter correction, because if not used the all
electron wfc will
fail to converge. But I am departing from the recipe given in the manual for
obtaining revPBE.
Is that a serious problem?
&input
title='Pt',
zed=78.0,
rel=1,
iswitch=3,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=5,
latt=1,
config='[Xe] 4f14 5d9 6s1 6p0',
dft='revPBE',
/
&test
nconf=1
pseudotype=3,
configts(1)= '5d9 6s1 6p0',
file_wavefunctionsps='wavesPS.wfc',
file_pseudopw='Pt_revPBE_RRKJ3_v5.UPF',
/
&inputp
lloc=0,
file_pseudopw='Pt_revPBE_RRKJ3_v5',
zval=10.d0,
nlcc=.false.,
latt=1,
rcore=1.2,
rcloc=2.6,
file_logderps='logderps.wri',
/
3
5D 3 2 9.00 0.00 1.90 2.40
6P 2 1 0.00 0.00 2.50 2.50
6S 1 0 1.00 0.00 2.30 2.30
And the file for PP testing is:
&input
title='Pt',
zed=78.0,
rel=1,
iswitch=2,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=5,
config='[Xe] 4f14. 5d9 6s1 6p0',
dft='revPBE',
/
&test
nconf=3
pseudotype=3,
file_pseudo='Pt_revPBE_RRKJ3_v5',
configts(1)= '5d10 6s0 6p0',
configts(2)= '5d9 6s0.75 6p0.25',
configts(3)= '5d9 6s0 6p0',
/
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