[Pw_forum] read out settings for ld1.x run from UPF-file
Cheng-chau Chiu
chiu at theochem.tu-muenchen.de
Thu Jul 26 13:50:22 CEST 2012
Dear all,
is there a possibility to read from as .UPF- file what the input was for
the pseudopotnetial generation using ld1.x?
I am trying to reproduce the PAW for Pt published under
http://nninc.cnf.cornell.edu/psp_files/Pt.pbe-n-kjpaw.UPF
but i still failing to do so.
I this is the input i was using:
&input
title='Pt',
zed=78,
config='[Xe] 6s1 4f14 5d9 6p0'
iswitch=3,
dft='PBE'
nld=3,
eminld=-4,
emaxld=4,
deld=0.01d0,
rlderiv=2.65,
/
&inputp
pseudotype=3,
nlcc=.true.,
!new_core_ps = .true.
rcore=1.8
lloc= -1,
rcloc=2.4,
rel=1
file_pseudopw='Pt.pbe-n-kjpaw-chiu.UPF'
zval=10
lpaw=.true.
lnc2paw=.false.
which_augfun ='BESSEL'
rmatch_augfun= 2.3000
tm = .true.
file_screen='Pt/ld1.scr'
!nX n l occ nrg rmin rcut
/
6
6S 1 0 1.00 0.00 2.00 2.40
6S 1 0 0.00 2.50 2.00 2.40
6P 2 1 0.00 0.00 2.30 2.50
6P 2 1 0.00 3.50 2.30 2.50
5D 3 2 9.00 0.00 1.80 2.20
5D 3 2 0.00 0.80 1.80 2.20
does any body see any obvious differences between the settings in my
input an the UPF file posted above?
Thank you in advance,
Cheng-chau Chiu
PhD-Student, TU Muenchen, Chemistry Department
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