[Pw_forum] Error in pseudopotential generation
Mahmoud Payami Shabestari
mpayami at aeoi.org.ir
Fri Nov 4 09:01:58 CET 2011
Dear QE Users and Developers,
I am trying to generate a pseudopotential for Al. I am using the following
input:
---
&input
iswitch=3,
rlderiv=2.1,
eminld=-11.0,
emaxld=2.0,
deld=0.01d0,
nld=5,
rel=0,
zed=14.0,
config="[He] 2s2 2p6 3s2 3p1 3d-1"
dft='LDA',
/
&inputp
lloc=2,
pseudotype=1,
file_pseudopw='Al.rrkj3_plus_core.UPF',
zval=11.0,
/
5
2S 1 0 2.00 0.00 2.40 2.40
2P 2 1 6.00 0.00 2.40 2.40
3S 3 0 2.00 0.00 2.40 2.40
3P 4 1 1.00 0.00 2.40 2.40
3D 5 2 0.00 -0.10 2.40 2.40
---
But I receive the error message:
......
task # 0
from ld1_readin :error # 1
Two wavefunctions for the same l
......
I would be grateful for any hints.
Best regards,
Mahmoud Payami
Physics Group, AEOI,Tehran-Iran
E-mail: mpayami at aeoi.org.ir
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