Dear QE users,
I am using the following input for a test pseudopotential generation:
--- &input
iswitch=3,
rlderiv=2.1,
eminld=-11.0,
emaxld=2.0,
deld=0.01d0,
nld=5,
rel=0,
zed=13.0,
config="[He] 2s2 2p6 3s2 3p1 3d-1"
dft='LDA',
/
&inputp
lloc=2,
pseudotype=2,
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 2 0 2.00 0.00 2.40 2.40
3P 3 1 1.00 0.00 2.40 2.40
3D 3 2 0.00 -0.10 2.40 2.40
---
I am not sure if I am using correct "nns" values. So, the following error
message appears:
-----
Computing logarithmic derivative in 2.09870
WARNING! Expected number of nodes: 1= 2- 0- 1, number of
nodes found: 0.
Setting wfc to zero for this iteration.
(This warning will only be printed once per wavefunction)
WARNING! Expected number of nodes: 1= 3- 1- 1, number of
nodes found: 0.
Setting wfc to zero for this iteration.
(This warning will only be printed once per wavefunction)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from run_pseudo : error # 1
Errors in PS-KS equation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
----
Any comments is highly appreciated.
Cheers,
Mahmoud
--------------------------------------------------
Mahmoud Payami
Physics Group, AEOI, Tehran-Iran
E-mail : mpayami at aeoi.org.ir
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