[Pw_forum] ld1.x produce different test results between iswitch=2/3
WF
kalamaillist at gmail.com
Tue Jul 29 19:52:30 CEST 2014
Dear everyone,
I am trying to produce a norm-conserving pp of Cu with 3s and 3p
included. Regardless of the quality of the pp, I met some problems in the
consistency of tests.
The input file is
&input
atom="Cu"
dft="PBE"
config="[Ar] 3d10 4s1 4p0"
iswitch=3
rlderiv=2.90
eminld=-4.0
emaxld=2.0
deld=0.01
nld=3
/
&inputp
pseudotype=1
rho0 = 0.001
rcore = 2.00
lloc = -1
rcloc = 2.0
file_pseudopw="Cu.pz-rrkj.UPF"
/
3
3S 1 0 2.00 0.00 0.9 0.9
3P 2 1 6.00 0.00 1.1 1.1
3D 3 2 10.00 0.00 1.3 1.3
&test
configts(1)="3s2 3p6 3d10 4s1 4p0"
/
And the test passed as
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -8.43051 -8.43051 0.00000
2 1 3P 1( 6.00) -5.30241 -5.30241 0.00000
3 2 3D 1(10.00) -0.37027 -0.37027 0.00000
2 0 4S 1( 1.00) -0.33878 -0.33844 -0.00034
3 1 4P 1( 0.00) -0.05121 -0.05129 0.00008
However, if I write another input file to test with this pp:
&input
atom = 'Cu'
dft = 'PBE'
config = '[Ar] 3d10 4s1 4p0'
iswitch = 2
rlderiv=2.90
eminld=-4.0
emaxld=2.0
deld=0.01
nld=3
/
&test
file_pseudo = 'Cu.pz-rrkj.UPF'
configts(1)="3s2 3p6 3d10 4s1 4p0"
ecutmin = 50
ecutmax = 300
decut = 50
/
Then everything went wrong like
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -8.43051 -8.43051 0.00000
2 1 3P 1( 6.00) -5.30241 -6.23833 0.93592
3 2 3D 1(10.00) -0.37027 -0.20201 -0.16826
2 0 4S 1( 1.00) -0.33878 -0.36353 0.02475
3 1 4P 1( 0.00) -0.05121 -0.05121 0.00000
Also with errors and warnings like
Warning: n=1, l=0 expected 0 nodes, found 1
I am not sure what I was doing wrong here. What's the difference between
tests in pp-generation and individual ones? And which one is correct?
Thanks for the help.
Best regards,
Feng
------------------------------------------------------------
College of Chemistry and Molecule Engineering,
Peking University,
Beijing,
China
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