Dear Stephen,
When I attempted to include potassium (K) atom in my calculation, I had
the same problem.
***********************
</basis_specs>
atom: Called for K (Z = 19)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 1.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 4.6788
V l=1 = -2*Zval/r beyond r= 4.6788
All V_l potentials equal beyond r= 2.9462
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 4.6788
Using large-core scheme for Vlocal
atom: Estimated core radius 4.67876
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 5.04317
atom: Maximum radius for r*vlocal+2*Zval: 4.73761
GHOST: No ghost state for L = 0
GHOST: WARNING: Ghost state for L = 1
_KBgen: WARNING: Ghost states have been detected__
__KBgen: WARNING: Some parameter should be changed in the __
__KBgen: WARNING: pseudopotential generation procedure._
ERROR STOP from Node: 0
***********************
Would you like to share how you fix the problem. I will appreciate your
help. Cheers!
Jin
On 06-Oct-15 11:19 PM, Ludwig, Stephan wrote:
ghost states with K.psf
Hello,
I have problems using the pseudopotential file K.psf from the
pseudo-database.
I receive the error report:
atom: Estimated core radius 4.67876
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 5.04317
atom: Maximum radius for r*vlocal+2*Zval: 4.73761
GHOST: No ghost state for L = 0
GHOST: WARNING: Ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: WARNING: Ghost states have been detected
KBgen: WARNING: Some parameter should be changed in the
KBgen: WARNING: pseudopotential generation procedure.
Stopping Program from Node: 0
I read in the mail archive that this pseudopotential is not usable
with Siesta (in the database there was no hint for that).
Is this true or did I make a mistake?
If its true can anybody provide a tested pseudopotential for
potassium/GGA?
Here is my input file:
# FDF for MeDH-TTP.
SystemName KFe2As2 # Descriptive name of the system
SystemLabel kfe2as2 # Short name for naming files
NumberOfAtoms 10
NumberOfSpecies 3
%block Chemical_Species_label
1 19 K
2 26 Fe
3 33 As
%endblock Chemical_Species_label
LatticeConstant 3.842 Ang
%block LatticeParameters
1.0 1.0 3.6078 90.0 90.0 90.0
%endblock LatticeParameters
##Basis set Defenition##
PAO.BasisType split # Type of PAO basis set
PAO.EnergyShift 0.02 Ry
PAO.SplitNorm 0.15
PAO.BasisSize DZP # (DZP) Double-z + polarization
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
As 0.00000 0.00000 4.88600 3 As 1
As 1.92100 1.92100 11.81650 3 As 2
As 0.00000 0.00000 8.97500 3 As 3
As 1.92100 1.92100 2.04450 3 As 4
Fe 0.00000 1.92100 3.46525 2 Fe 5
Fe 1.92100 0.00000 10.39575 2 Fe 6
Fe 1.92100 0.00000 3.46525 2 Fe 7
Fe 0.00000 1.92100 10.39575 2 Fe 8
K 0.00000 0.00000 0.00000 1 K 9
K 1.92100 1.92100 6.93050 1 K 10
%endblock AtomicCoordinatesAndAtomicSpecies
MeshCutoff 60.0 Ry #in paper 1 they chose 50Ha=25Ry
%block kgrid_Monkhorst_Pack
2 0 0 0.0
0 2 0 0.0
0 0 2 0.0
%endblock kgrid_Monkhorst_Pack
DM.Mixingweight 0.05 #no experience in that leave it like in Si tutorial
DM.NumberPulay 8
DM.Tolerance 1.d-4 #nothing said about this criterium so I chose de
default
DM.UseSaveDM true
ElectronicTemperature 50.0 K pp #nothing said about this criterium so
I chose de default
SolutionMethod diagon
UseSaveData true
XC.functional GGA
XC.authors PBE
SpinPolarized false
MaxSCFIterations 80
MD.TypeOfRun CG # Type of dynamics:
MD.VariableCell false #nothing said about this part
MD.NumCGsteps 0 # Number of CG steps for coordinate optimization
MD.MaxCGDispl 0.2 Bohr # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.00002 Ry/Bohr # Tolerance in the maximum
# atomic force (Ry/Bohr) like in paper 1
##Output Specification##
WriteMDhistory true # Trajectory information
WriteCoorStep true
WriteCoorXmol true
WriteMDXmol true
WriteEigenvalues false
WriteKbands false
WriteBands false
WriteWaveFunctions false
WriteMullikenPoP 1
Thanks and regards
Stephan
