pseudo-hydrogen pseudopotential generated by fractional utility
I'm trying to run calculations with pseudo-hydrogen for surface passivation.
I've generated a pseudo-hydrogen pseudopotential with 0.33 valence from H pseudopotential using the fractional utility as:
fractional H 0.33
Then I've added the fractional label and synthetic block as generated by the fractional utility to my input fdf file, and also copied the generated psf file to the calculation folder.
When reading the pseudopotential information, siesta correctly reads the pseudo info for the other atoms, but when it reaches the fractional H atom it stops with the following error:
Reading pseudopotential from: H-Fraction-
Reading pseudopotential information in formatted form from H-Fraction-
Pseudopotential generated from a relativistic atomic calculation
Valence configuration for pseudopotential generation:
Cannot get gen_zval
Stopping Program from Node: 0
My input looks like the following:
SystemName na3bi
SystemLabel na3bi
NumberOfSpecies 3
NumberOfAtoms 140
%block ChemicalSpecies
1 11 Na
2 83 Bi
3 1 H-Fraction-0.33000
%endblock ChemicalSpecies
%block SyntheticAtoms
3
1 2 3 4
0.330000 0.000000 0.000000 0.000000
%endblock SyntheticAtoms
LatticeConstant 1.00 Ang
%block LatticeVectors
100.
%endblock LatticeVectors
AtomicCoordinat
%block AtomicCoordinat
structure ....
%endblock AtomicCoordinat
%block kgrid_Monkhorst
1 0 0 0.
0 11 0 0.
0 0 1 0.
%endblock kgrid_Monkhorst
PAO.BasisType split
PAO.TailSplitNorm .true.
%block PAO.Basis
Na 4
n=2 0 1 E 178.1680093 7.6936734
3.4863815
1.00000
n=2 1 1 E 160.9169354 7.6903427
4.1010247
1.00000
n=3 0 2 E 149.93 6.43
7.999 6.430
1.00000 1.00000
n=3 1 1 E 149.99 6.10
7.99600
1.00000
Bi 4
n=6 0 2 E 7.17410 3.93029
5.23943 2.01196
1.00000 1.00000
n=6 1 2 E 32.62154 4.95495
5.82774 2.77529
1.00000 1.00000
n=5 2 1 E 23.3492494 7.2763834
5.3513410
1.00000
n=6 2 1 E 41.30975 3.74375
4.30874
1.00000
H-Fraction-0.33000 1
n=1 0 1 E 2.07 0.00
4.971
1.000
%endblock PAO.Basis
XC.functional GGA
XC.authors PBE
MaxSCFIterations 2000
WriteDM .true.
DM.Require.
DM.Energy.Tolerance 0.01 meV
MeshCutoff 500 Ry
SCF.H.Converge .true.
SCF.H.Tolerance 0.1 meV
SCF.MixAfterCon
Spin spin-orbit+onsite
%block DM.InitSpin
%endblock DM.InitSpin
SCF.Mixer.Weight 0.05
SCF.MixAfterCon
How can I fix that error ? What am I doing wrong ?
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