Dear experts,
I am new user of the Siesta code package.
I have generated a pseudopotential for Nb using the Ape code with the
following reference configuration in AE.inp:
-----------------------------------------------------
Title = "Niobium"
CalculationMode = ae
Verbose = 60
WaveEquation = scalar_rel
NuclearCharge = 41
%Orbitals
"Kr"
5 | 0 | 1.0
5 | 1 | 0.0
4 | 2 | 4.0
4 | 3 | 0.0
%
%XCFunctionals
lda_x
lda_c_pz
%
#Mesh
#Meshtype = log2
#MeshStartingPoint = 1.2e-7
#MeshDerivMethod = finite_diff
#Mixing
MixingScheme = linear
Mixing = 0.3
MixingSteps = 4
ConvAbsDens = 1e-6
EigensolverTolerance = 1e-10
ODEIntTolerance = 1e-14
ODEMaxSteps = 50000000
------------------------------------------------------------------------
The input file I used to generate the pseudopotential is:
------------------------------
Title = "Niobium"
CalculationMode = pp
Verbose = 60
%PPComponents
5 | 0 | 2.20 | tm
4 | 1 | 2.20 | mrpp
4 | 2 | 2.10 | tm
4 | 3 | 2.20 | tm
%
PPCalculationTolerance = 1.e-6
LLocal = 0
PPOutputFileFormat = siesta + upf
#MeshDerivMethod = finite_diff
MixingScheme = linear
MixingStep = 4
Mixing = 0.3
#
CoreCorrection = 1
CoreCorrectionCutoff = 0.70
#
ConvAbsDens = 1e-6
EigensolverTolerance = 1e-10
ODEIntTolerance = 1e-14
ODEMaxSteps = 50000000
-----------------------------
The generated psf was tested by Ape and no ghosts was found:
----
.
.
Pseudopotentials Self-Consistency:
State Eigenvalue [H ] Norm Test Slope Test
5s -0.15442 1.0000067 1.0000109
4p -1.27194 1.0000123 0.9998832
5p -0.04498 1.0006639 0.9999983
4d -0.11810 1.0016929 1.0012655
4f 0.00000 1.0015111 1.0005909
Kleinman & Bylander Atom
l-component used as local: l = 0
Non-local components:
State KB Energy [H ] KB Cosine
4p -3.9808 -0.9122
4d -3.8025 -0.6810
4f -3.2357 -0.0000
Ghost state analysis:
State: 4p
KB energy < 0; Eref < E0 => No ghost states
Local potential eigenvalues: -0.0621 (E0) 0.0000 (E1)
Reference energy: -1.2719 (Eref)
State: 4d
KB energy < 0; Eref < E0 => No ghost states
Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1)
Reference energy: -0.1180 (Eref)
State: 4f
KB energy < 0; Eref = E0 = 0 => Unable to determine
Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1)
Reference energy: 0.0000 (Eref)
State: 5p
KB energy < 0; Eref < E0 => No ghost states
Local potential eigenvalues: 0.0000 (E0) 0.0000 (E1)
Reference energy: -0.0450 (Eref)
Localization radii [b]:
Local: 2.29
l = 1: 2.13
l = 2: 2.13
l = 3: 2.15
-------------------------------------------------------------
However, When I use the generated psf file is a siesta input.fdf file, it
complains about ghost state for L=0.
On the other hand, using the upf form of the pseudo in quantum-espresso
code, it runs charmingly and gives excellent results.
In the userguide, there exists two relevant blocks, "PS.lmax" and
"PS.KBProjectors" that I think using them properly will solve my problem.
Both UPF and PSF files are attached.
Any comments in this respect is highly appreciated.
Best regards,
Mahmoud Payami
