Hi,
I used following fdf file for Li unit cell:
SystemName com
SystemLabel com
Diag.Algorithm MRRR-2stage
ElectronicTemperature 1500 K
MaxSCFIterations 1000
SCF.Mixer.History 10
SCF.Mixer.Weight 0.1
occupationfunction mp
SCFMustConverge True
Spin COLLINEAR
XC.functional GGA
XC.authors RPBE
MeshCutoff 300 Ry
PAO.EnergyShift 0.07 eV
NumberOfSpecies 1
NumberOfAtoms 2
%block ChemicalSpecieslabel
1 3 Li.gga.1
%endblock ChemicalSpecieslabel
%block PAO.BasisSizes
Li.gga.1 DZP
%endblock PAO.BasisSizes
LatticeConstant 1.0 Ang
%block LatticeVectors
3.509200000000000 0.000000000000000 0.000000000000000
0.000000000000000 3.509200000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.509200000000000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000000000 0.000000000 0.000000000 1
1.754600000 1.754600000 1.754600000 1
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
12 0 0 0.0
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
but get following error:
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.005145 Ry
izeta = 1
lambda = 1.000000
rc = 9.740602
energy = -0.197446
kinetic = 0.376516
potential(screened) = -0.573962
potential(ionic) = -2.000885
izeta = 2
rmatch = 8.489163
splitnorm = 0.150000
energy = -0.175714
kinetic = 0.476819
potential(screened) = -0.652534
potential(ionic) = -2.224118
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 2s
POLARIZATION: Iteration to find the polarization
orbital has failed !!!
Please try with a Rc no bigger than 1.28498127779346 Bohr
… or try the non-perturbative options (see manual)
Generation of polarization orbital failed
Stopping Program from Node: 0
I tested also “PAO.OldStylePolOrbs false”, but results are the same.
Any help?
Thanks