[Pw_forum] Fe pseudopotential (pslibrary) test failed
Peng Chen
pchen at ion.chem.utk.edu
Fri Apr 20 19:12:03 CEST 2012
Dear All,
Recently, I tested Fe.pz-spn-rrkjus.in and Fe.rel-pz-spn-rrkjus.in from
pslibrary. There are two "problems" in the output:
1. the energy in the test with spherical waves is a little lower than that
from all electron calculation. Is it reasonable?
part of output:
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -6.87296 -6.87292 -0.00004
2 1 3P 1( 6.00) -4.40452 -4.40448 -0.00004
2 0 4S 1( 2.00) -0.40342 -0.40341 -0.00001
3 2 3D 1( 6.00) -0.56965 -0.56961 -0.00003
3 1 4P 1( 0.00) -0.10550 -0.10550 -0.00000
Cutoff (Ry) : 110.0
N = 1 N = 2 N = 3
E(L=0) = -6.8963 Ry -0.4136 Ry -0.0008 Ry
E(L=1) = -4.4514 Ry -0.1311 Ry 0.0203 Ry
E(L=2) = -0.5736 Ry 0.0340 Ry 0.0747 Ry
Here -6.8963 < -6.87296, -4.4514 < -4.40452.
2. For some test configurations, the difference of PS and AE are very
large. And some configuration tests even failed and give error "from
chargeps : error # 1 negative rho".
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -9.60696 -12.19076 2.58380
2 1 3P 1( 6.00) -7.12183 -7.12183 0.00000
2 0 4S 1( 0.00) -2.30301 -2.30301 0.00000
3 2 3D 1( 5.00) -3.19807 -0.29435 -2.90371
3 1 4P 1( 0.00) -1.76774 -1.76774 0.00000
The inputs for Fe pseudopotential and my test are shown below, I am not
sure if there is something wrong with my test input. Please let me know if
it is not correct.
Fe.pz-spn-rrkjus.in:
&input
title='Fe',
zed=26.,
rel=1,
config='[Ar] 4s2.0 3d6.0 4p0',
iswitch=3,
dft='LDA'
/
&inputp
pseudotype=3,
file_pseudopw='Fe.pz-spn-rrkjus.UPF',
author='ADC',
lloc=-2,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun=0.68,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.6,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.10 1.30 0.0
4S 2 0 2.00 0.00 0.80 1.40 0.0
3P 2 1 6.00 0.00 1.00 1.30 0.0
4P 3 1 0.00 0.00 1.00 1.60 0.0
3D 3 2 6.00 0.00 1.40 2.00 0.0
3D 3 2 0.00 -0.40 1.40 2.00 0.0
Fe.testpz-spn-rrkjus.in:
&input
iswitch=2,
rel=1,
zed=26.0,
config="[Ne] 3s2 3p6 4s2 3d6 4p0"
dft='LDA',
/
&test
file_pseudo="Fe.pz-spn-rrkjus.UPF",
nconf=8,
configts(1)="3s2 3p6 4s2 3d6 4p0",
configts(2)="3s2 3p6 4s2 3d5 4p0",
configts(3)="3s2 3p6 4s2 3d4 4p0",
configts(4)="3s2 3p6 4s2 3d3 4p0",
configts(5)="3s2 3p6 4s1 3d6 4p0",
configts(6)="3s2 3p6 4s0 3d6 4p0",
configts(7)="3s2 3p6 4s0 3d5 4p0",
configts(8)="3s2 3p6 4s0 3d4 4p0",
ecutmin=30,ecutmax=110,decut=20
/
P.S. I didn't find Tb and Dy pseudopotential for Quantum Espresso, please
kindly let me know if someone can provide or know where to find them. I
actually tried to create them using ld1.x, but the result is very bad and
it is frustrating.
--
Best Regards.
Peng
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