[Pw_forum] problem in generation of PP with semicore states?
sonu kumar
1009ukumar at gmail.com
Fri Oct 15 07:42:39 CEST 2010
Dear All QE users and developers,
I have problems with generation of PP for Cu(+0.5) with TM
pseudization scheme , when i include semicore states.
Without semicore state, i don't have any problem.
But when i include 3s and 3p states in valence, error comes like-
negative rho, problem in finding qi coeffs. Rho problem is solved
with PSQ aug functions,
but finding of qi coeffs is still there.
Please see below for input file----------------------------
&input
title='Cu'
zed=29,
eminld=-10.0,
emaxld=3.0,
rlderiv=2.5,
nld=3,
iswitch=3,
config="[Ar] 3d9.0 4s1.3 4p0.2"
dft='LDA'
rel=1,
/
&inputp
pseudotype=3,
nlcc=.true.,
new_core_ps = .true.
rcore=0.6000
lloc=-1,
rcloc=2.0000,
file_pseudopw='Cu_1.UPF'
zval=19,
lpaw=.false.
lnc2paw=.false.
which_augfun ='PSQ',
rmatch_augfun= 2.0000,
author='sk',
tm =.true.
!rho0=0.01,
!nX n l occ nrg rmin rcut
/
8
3S 1 0 2.00 0.00 0.650 3.0000 1
3P 2 1 6.00 0.00 0.650 3.0000 1
3D 3 2 9.00 0.00 0.650 2.0000 1 !1.9000 1
3D 3 2 0.00 0.10 0.650 2.0000 1 !1.9000 1
4S 1 0 1.30 0.00 2.000 3.2000 1
4S 1 0 0.00 1.95 2.000 3.2000 1
4P 2 1 0.20 0.00 2.600 3.6000 1
4P 2 1 0.00 0.05 2.600 3.6000 1
! doubt:
!
!is it ok if I take one 3s and one 4s so that two proj/angular
!momentum. similarly for for 3p and 4p ?
-------------------------input file
end-------------------------------------------
i shall be very thankful to you for your help.
With Kind regards,
Sonu Kumar
Phd Student, Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
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