Hello,
I am running calculations for lead titanate (PTO) and lead
titanate/strontium titanate (PTO/STO) thin films and superlattices. I'm
using the virtual crystal approximation (VCA), mixing the O atoms with a
percentage of N and F to create a surface charge on the interfaces of
the PTO layers. I didn't have any problems until I got up to 20% O and
80% N or F, now my output says that I have ghost states. I didn't have
any problems up to 30% O and 70% N or F.
Has anyone had any experiences with VCA and ghost states? I thought it
might have something to do with my choice of basis; I used the same
basis for oxygen as I did for the mixed atoms, and this worked fine up
to 30% oxygen. I suppose at that stage the mixed atoms are closer to N
and F than O. My other guess is that 30% and beyond is a charge of > 0.7
electrons / unit cell surface area, which creates a polarisation that is
greater or equal to the spontaneous polarisation of ferroelectric PTO,
and I could be running into problems when I pass the spontaneous
polarisation.
Could anyone give me some advice on how to deal with this, or
potentially how I should modify the bases of the mixed atoms? Or any
advice in general would be great. I've attached my input and output
files.
Thanks,
Danny Bennett
# -----------------------------------------------------------------------------
# Thin Film, PbTiO3, 4 Layers - 0.80 Surface Charge
# -----------------------------------------------------------------------------
SystemName 4 Layers, 0.80 Surface Charge
# 300 Ry (make bigger if calculations don't take too long)
# 6 x 6 x 6 NP MP Mesh
# Using VCA for PbTiO3 layers
# Mixing Oxygens at Surface with 80% N or F
# Need to Relax System, start from relaxed geometry of calculation before
SystemLabel 4L_0.80S
NumberOfAtoms 22
NumberOfSpecies 5
LongOutput
%block ChemicalSpeciesLabel
1 82 Pb
2 22 Ti
3 8 O
4 201 ON-0.20000
5 202 OF-0.20000
%endblock ChemicalSpeciesLabel
%block SyntheticAtoms
4
2 2 3 4
2.000000 3.200000 0.000000 0.000000
5
2 2 3 4
2.000000 4.800000 0.000000 0.000000
%endblock SyntheticAtoms
LatticeConstant 3.86 Ang
%block LatticeVectors
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 10.000000000000000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.0 0.0 0.0 1
2.0 2.0 -0.3 4
2.0 2.0 2.1 2
0.0 2.0 1.6 3
2.0 0.0 1.6 3
0.0 0.0 4.0 1
2.0 2.0 3.7 3
2.0 2.0 6.1 2
0.0 2.0 5.6 3
2.0 0.0 5.6 3
0.0 0.0 8.0 1
2.0 2.0 7.7 3
2.0 2.0 10.1 2
0.0 2.0 9.6 3
2.0 0.0 9.6 3
0.0 0.0 12.0 1
2.0 2.0 11.7 3
2.0 2.0 14.1 2
0.0 2.0 13.6 3
2.0 0.0 13.6 3
0.0 0.0 16.0 1
2.0 2.0 15.7 5
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
6 0 0 0.5
0 6 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
WriteCoorXmol .true.
#
# DFT, Grid, SCF
#
XC.Functional LDA
XC.Authors CA #Ceperley-Alder
SpinPolarised false
MeshCutoff 300.0 Ry
DM.MixingWeight 0.005 #0.1 or 0.05
DM.Tolerance 5.d-5
DM.NumberPulay 3
MaxSCFIterations 200
SolutionMethod diagon
ElectronicTemperature 0.075 eV
#
# Basis Definition
#
%block PS.lmax
Pb 3
Ti 3
O 3
%endblock PS.lmax
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 0.02 Ry
%Block PAO.Basis
Pb 5 0.06833
n=6 0 2 E 7.21168 4.15132
6.45512 3.51651
1.00000 1.00000
n=6 1 2 E 123.44683 5.19406
6.45354 4.40993
1.00000 1.00000
n=5 2 1 E 11.46595 2.86572
5.48278
1.00000
n=6 2 1 E 7.43768 4.76779
6.49984
1.00000
n=5 3 1 E 1.66932 3.17057
5.91487
1.00000
Ti 5 1.91000
n=3 0 1 E 93.95000 5.20000
5.69947
1.00000
n=4 0 2 E 96.47000 5.60000
6.09996 5.09944
1.00000 1.00000
n=3 1 1 E 95.47000 5.20000
5.69941
1.00000
n=4 1 1 E 0.50000 1.77000
3.05366
1.00000
n=3 2 2 E 46.05000 4.95000
5.94327 4.70010
1.00000 1.00000
O 3 -0.28000
n=2 0 2 E 40.58000 3.95000
4.95272 3.60331
1.00000 1.00000
n=2 1 2 E 36.78000 4.35000
4.99990 3.89745
1.00000 1.00000
n=3 2 1 E 21.69000 0.93000
2.73277
1.00000
ON-0.20000 3 -0.28000
n=2 0 2 E 40.58000 3.95000
4.95272 3.60331
1.00000 1.00000
n=2 1 2 E 36.78000 4.35000
4.99990 3.89745
1.00000 1.00000
n=3 2 1 E 21.69000 0.93000
2.73277
1.00000
OF-0.20000 3 -0.28000
n=2 0 2 E 40.58000 3.95000
4.95272 3.60331
1.00000 1.00000
n=2 1 2 E 36.78000 4.35000
4.99990 3.89745
1.00000 1.00000
n=3 2 1 E 21.69000 0.93000
2.73277
1.00000
%EndBlock PAO.Basis
#
# DOS
#
%block ProjectedDensityOfStates
-70.00 5.00 0.150 3000 eV
%endblock ProjectedDensityOfStates
%PDOS.kgrid_Monkhorst_Pack
60 0 0 0.5
0 60 0 0.5
0 0 2 0.5
%end PDOS.kgrid_Monkhorst_Pack
#
# Relax the unit cell
#
MD.TypeOfRun CG
MD.VariableCell true
MD.NumCGsteps 1000 #more if it doesn't take too long
MD.MaxCGDispl 0.3 Bohr
MD.MaxForceTol 0.01 eV/Ang #make smaller if it doesn't slow things
down too much
MD.MaxStressTol 0.001 GPa #bigger
#DM.EnergyTolerance 5.d-5 eV
MD.UseSaveXV true
MD.UseSaveCG true
DM.UseSaveDM true
#SaveRho true
#SaveDeltaRho true
SaveElectrostaticPotential true
SaveTotalCharge true
#SaveTotalPotential true
SlabDipoleCorrection true
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.46341
************************** Dump of input data file ****************************
# -----------------------------------------------------------------------------
# Thin Film, PbTiO3, 4 Layers - 0.80 Surface Charge
# -----------------------------------------------------------------------------
SystemName 4 Layers, 0.80 Surface Charge
# 300 Ry (make bigger if calculations don't take too long)
# 6 x 6 x 6 NP MP Mesh
# Using VCA for PbTiO3 layers
# Mixing Oxygens at Surface with 80% N or F
# Need to Relax System, start from relaxed geometry of calculation before
SystemLabel 4L_0.80S
NumberOfAtoms 22
NumberOfSpecies 5
LongOutput
%block ChemicalSpeciesLabel
1 82 Pb
2 22 Ti
3 8 O
4 201 ON-0.20000
5 202 OF-0.20000
%endblock ChemicalSpeciesLabel
%block SyntheticAtoms
4
2 2 3 4
2.000000 3.200000 0.000000 0.000000
5
2 2 3 4
2.000000 4.800000 0.000000 0.000000
%endblock SyntheticAtoms
LatticeConstant 3.86 Ang
%block LatticeVectors
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 10.000000000000000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.0 0.0 0.0 1
2.0 2.0 -0.3 4
2.0 2.0 2.1 2
0.0 2.0 1.6 3
2.0 0.0 1.6 3
0.0 0.0 4.0 1
2.0 2.0 3.7 3
2.0 2.0 6.1 2
0.0 2.0 5.6 3
2.0 0.0 5.6 3
0.0 0.0 8.0 1
2.0 2.0 7.7 3
2.0 2.0 10.1 2
0.0 2.0 9.6 3
2.0 0.0 9.6 3
0.0 0.0 12.0 1
2.0 2.0 11.7 3
2.0 2.0 14.1 2
0.0 2.0 13.6 3
2.0 0.0 13.6 3
0.0 0.0 16.0 1
2.0 2.0 15.7 5
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
6 0 0 0.5
0 6 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
WriteCoorXmol .true.
#
# DFT, Grid, SCF
#
XC.Functional LDA
XC.Authors CA #Ceperley-Alder
SpinPolarised false
MeshCutoff 300.0 Ry
DM.MixingWeight 0.005 #0.1 or 0.05
DM.Tolerance 5.d-5
DM.NumberPulay 3
MaxSCFIterations 200
SolutionMethod diagon
ElectronicTemperature 0.075 eV
#
# Basis Definition
#
%block PS.lmax
Pb 3
Ti 3
O 3
%endblock PS.lmax
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 0.02 Ry
%Block PAO.Basis
Pb 5 0.06833
n=6 0 2 E 7.21168 4.15132
6.45512 3.51651
1.00000 1.00000
n=6 1 2 E 123.44683 5.19406
6.45354 4.40993
1.00000 1.00000
n=5 2 1 E 11.46595 2.86572
5.48278
1.00000
n=6 2 1 E 7.43768 4.76779
6.49984
1.00000
n=5 3 1 E 1.66932 3.17057
5.91487
1.00000
Ti 5 1.91000
n=3 0 1 E 93.95000 5.20000
5.69947
1.00000
n=4 0 2 E 96.47000 5.60000
6.09996 5.09944
1.00000 1.00000
n=3 1 1 E 95.47000 5.20000
5.69941
1.00000
n=4 1 1 E 0.50000 1.77000
3.05366
1.00000
n=3 2 2 E 46.05000 4.95000
5.94327 4.70010
1.00000 1.00000
O 3 -0.28000
n=2 0 2 E 40.58000 3.95000
4.95272 3.60331
1.00000 1.00000
n=2 1 2 E 36.78000 4.35000
4.99990 3.89745
1.00000 1.00000
n=3 2 1 E 21.69000 0.93000
2.73277
1.00000
ON-0.20000 3 -0.28000
n=2 0 2 E 40.58000 3.95000
4.95272 3.60331
1.00000 1.00000
n=2 1 2 E 36.78000 4.35000
4.99990 3.89745
1.00000 1.00000
n=3 2 1 E 21.69000 0.93000
2.73277
1.00000
OF-0.20000 3 -0.28000
n=2 0 2 E 40.58000 3.95000
4.95272 3.60331
1.00000 1.00000
n=2 1 2 E 36.78000 4.35000
4.99990 3.89745
1.00000 1.00000
n=3 2 1 E 21.69000 0.93000
2.73277
1.00000
%EndBlock PAO.Basis
#
# DOS
#
%block ProjectedDensityOfStates
-70.00 5.00 0.150 3000 eV
%endblock ProjectedDensityOfStates
%PDOS.kgrid_Monkhorst_Pack
60 0 0 0.5
0 60 0 0.5
0 0 2 0.5
%end PDOS.kgrid_Monkhorst_Pack
#
# Relax the unit cell
#
MD.TypeOfRun CG
MD.VariableCell true
MD.NumCGsteps 1000 #more if it doesn't take too long
MD.MaxCGDispl 0.3 Bohr
MD.MaxForceTol 0.01 eV/Ang #make smaller if it doesn't slow things
down too much
MD.MaxStressTol 0.001 GPa #bigger
#DM.EnergyTolerance 5.d-5 eV
MD.UseSaveXV true
MD.UseSaveCG true
DM.UseSaveDM true
#SaveRho true
#SaveDeltaRho true
SaveElectrostaticPotential true
SaveTotalCharge true
#SaveTotalPotential true
SlabDipoleCorrection true
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: 4 Layers, 0.80 Surface Charge
reinit: -----------------------------------------------------------------------
reinit: System Label: 4L_0.80S
reinit: -----------------------------------------------------------------------
Siesta Version: siesta-4.1--736
Architecture : x86_64-unknown-linux-gnu--Intel
Compiler flags: mpiifort -O3 -xHOST -fopenmp -mp1 -ip
-I/usr/local/Cluster-Apps/netcdf/4.4.1//include
PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DSIESTA__NO_MRRR
-DSIESTA__METIS -DNCDDF_PARALLEL
Libraries :
-Wl,-rpath,/usr/local/Cluster-Apps/intel/2017.4/compilers_and_libraries_2017..4.196/linux/mkl/lib/intel64
-L/usr/local/Cluster-Apps/intel/2017.4/compilers_and_libraries_2017.4.196/linux/mkl/lib/intel64
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential
-Wl,-rpath,/usr/local/Cluster-Apps/intel/2017.4/compilers_and_libraries_2017.4.196/linux/mkl/lib/intel64
-L/usr/local/Cluster-Apps/intel/2017.4/compilers_and_libraries_2017.4.196/linux/mkl/lib/intel64
-lmkl_blacs_intelmpi_lp64
-L/usr/local/software/spack/develop-290617/spack/opt/spack/linux-rhel7-x86_64/intel-17.0.4/netcdf-4.4.1.1-zysrbqwgar43zq7pisurzuhnk6iix3bf//lib
-L/usr/local/software/spack/develop-290617/spack/opt/spack/linux-rhel7-x86_64/intel-17.0.4/netcdf-fortran-4.4.4-cesnirf36s5woa3kex3oemvb5hfeutwn//lib
-lnetcdff -lnetcdf -lz -liomp5
-L/usr/local/software/spack/current/share/spack/tcl/linux-rhel7-x86_64
-L/usr/local/software/spack/develop-290617/spack/opt/spack/linux-rhel7-x86_64/intel-17.0.4/metis-5.1.0-r6z4bz6frgdd7flrrmoyxccliij5fwm7/lib
-lmetis
PARALLEL version
METIS ordering support
* Running on 8 nodes in parallel
* Running 1 OpenMP threads.
* Running 8 processes.
* OpenMP version 201511
* OpenMP runtime schedule STATIC, chunks 0
>> Start of run: 22-JUN-2018 18:44:38
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 82 Label: Pb
Species number: 2 Atomic number: 22 Label: Ti
Species number: 3 Atomic number: 8 Label: O
Species number: 4 Atomic number: 201 Label: ON-0.20000
Species number: 5 Atomic number: 202 Label: OF-0.20000
Ground state valence configuration: 6s02 6p02
Reading pseudopotential information in formatted form from Pb.psf
Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation
Valence configuration for pseudopotential generation:
6s( 2.00) rc: 2.18
6p( 2.00) rc: 2.87
5d(10.00) rc: 1.48
5f( 0.00) rc: 2.87
Ground state valence configuration: 4s02 3d02
Reading pseudopotential information in formatted form from Ti.psf
Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation
Valence configuration for pseudopotential generation:
3s( 2.00) rc: 1.30
3p( 6.00) rc: 1.30
3d( 2.00) rc: 1.30
4f( 0.00) rc: 1.98
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.48
Reading pseudopotential information in formatted form from ON-0.20000.psf
Valence configuration for pseudopotential generation:
Reading pseudopotential information in formatted form from OF-0.20000.psf
Valence configuration for pseudopotential generation:
Ground state valence configuration (synthetic): 2s 2.00000 2p 3.20000
Ground state valence configuration (synthetic): 2s 2.00000 2p 4.80000
Number of synthetic species: 2
Semicore shell(s) with 10 electrons included in the valence for
Pb
Semicore shell(s) with 8 electrons included in the valence for
Ti
relmxkb: Read Max KB Ang. Momentum= 3 for species Pb
relmxkb: Read Max KB Ang. Momentum= 3 for species Ti
relmxkb: Read Max KB Ang. Momentum= 3 for species O
For ON-0.20000, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For OF-0.20000, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Pb Z= 82 Mass= 207.20 Charge= 0.68330E-01
Lmxo=3 Lmxkb= 3 BasisType=split Semic=T
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 7.2117
rinn: 4.1513
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 6.4551 3.5165
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=6
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 123.45
rinn: 5.1941
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 6.4535 4.4099
lambdas: 1.0000 1.0000
L=2 Nsemic=1 Cnfigmx=6
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 11.466
rinn: 2.8657
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 5.4828
lambdas: 1.0000
n=2 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 7.4377
rinn: 4.7678
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 6.4998
lambdas: 1.0000
L=3 Nsemic=0 Cnfigmx=5
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 1.6693
rinn: 3.1706
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 5.9149
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=2 erefs: 0.17977+309 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Pb (Z = 82)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 14.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 3.1765
V l=1 = -2*Zval/r beyond r= 3.1765
V l=2 = -2*Zval/r beyond r= 3.1765
V l=3 = -2*Zval/r beyond r= 3.1765
All V_l potentials equal beyond r= 2.8385
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.1765
VLOCAL1: 99.0% of the norm of Vloc inside 5.388 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 12.278 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.46694
atom: Maximum radius for r*vlocal+2*Zval: 3.05956
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
KBgen: More than one KB projector for l= 2
KBgen: ghost states analysis will be not performed
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 3.339335 el= -0.897424 Ekb= 6.663984 kbcos= 0.176566
l= 1 rc= 3.466939 el= -0.274092 Ekb= 1.905241 kbcos= 0.285686
l= 2 rc= 3.059559 el= -1.560380 Ekb= -9.462483 kbcos= -0.764784
l= 2 rc= 3.423871 el= 0.002394 Ekb= -4.493476 kbcos= -0.171773
l= 3 rc= 3.599419 el= 0.003524 Ekb= -2.056078 kbcos= -0.030341
KBgen: Total number of Kleinman-Bylander projectors: 21
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
atom: basis set generated (by rescaling the valence charge)
atom: for a cation of charge 0.0683
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 6s
izeta = 1
lambda = 1.000000
rc = 6.477121
energy = -0.952547
kinetic = 0.572261
potential(screened) = -1.524808
potential(ionic) = -12.727766
izeta = 2
rmatch = 3.554706
splitnorm = 0.518009
energy = 0.070333
kinetic = 2.131757
potential(screened) = -2.061425
potential(ionic) = -14.366188
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 6p
izeta = 1
lambda = 1.000000
rc = 6.477121
energy = -0.275851
kinetic = 0.722478
potential(screened) = -0.998329
potential(ionic) = -10.444561
izeta = 2
rmatch = 4.451646
splitnorm = 0.357577
energy = -0.010589
kinetic = 1.262830
potential(screened) = -1.273419
potential(ionic) = -12.305599
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 5d
izeta = 1
lambda = 1.000000
rc = 5.574905
energy = -1.640652
kinetic = 6.964446
potential(screened) = -8.605099
potential(ionic) = -23.960471
SPLIT: Basis orbitals for state 6d
izeta = 1
lambda = 1.000000
rc = 6.477121
energy = 0.353712
kinetic = 1.525713
potential(screened) = -1.172002
potential(ionic) = -8.784560
SPLIT: Orbitals with angular momentum L= 3
SPLIT: Basis orbitals for state 5f
izeta = 1
lambda = 1.000000
rc = 6.009104
energy = 0.799442
kinetic = 1.721625
potential(screened) = -0.922183
potential(ionic) = -8.922594
atom: Total number of Sankey-type orbitals: 25
atm_pop: Valence configuration (for local Pseudopot. screening):
6s( 2.00)
6p( 2.00)
5d(10.00) 6d( 0.00)
5f( 0.00)
Vna: chval, zval: 14.00000 14.00000
Vna: Cut-off radius for the neutral-atom potential: 6.477121
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
Ti Z= 22 Mass= 47.880 Charge= 1.9100
Lmxo=2 Lmxkb= 3 BasisType=split Semic=T
L=0 Nsemic=1 Cnfigmx=4
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 93.950
rinn: 5.2000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 5.6995
lambdas: 1.0000
n=2 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 96.470
rinn: 5.6000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 6.1000 5.0994
lambdas: 1.0000 1.0000
L=1 Nsemic=1 Cnfigmx=4
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 95.470
rinn: 5.2000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 5.6994
lambdas: 1.0000
n=2 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 0.50000
rinn: 1.7700
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 3.0537
lambdas: 1.0000
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 46.050
rinn: 4.9500
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 5.9433 4.7001
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=2 erefs: 0.17977+309 0.17977+309
L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Ti (Z = 22)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 10.00000
atom: Pseudopotential generated from an ionic configuration
atom: with net charge 2.00
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.3619
V l=1 = -2*Zval/r beyond r= 1.3450
V l=2 = -2*Zval/r beyond r= 1.3619
V l=3 = -2*Zval/r beyond r= 1.9570
All V_l potentials equal beyond r= 1.9570
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.9570
VLOCAL1: 99.0% of the norm of Vloc inside 11.334 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 25.831 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.39028
atom: Maximum radius for r*vlocal+2*Zval: 2.08320
KBgen: More than one KB projector for l= 0
KBgen: ghost states analysis will be not performed
KBgen: More than one KB projector for l= 1
KBgen: ghost states analysis will be not performed
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.135936 el= -5.743976 Ekb= -5.805318 kbcos= -0.455192
l= 0 rc= 2.245453 el= -1.267778 Ekb= 19.285053 kbcos= 0.028076
l= 1 rc= 2.135936 el= -4.022769 Ekb= -4.339349 kbcos= -0.763416
l= 1 rc= 2.273699 el= -0.909433 Ekb= -2.226591 kbcos= -0.073996
l= 2 rc= 2.109401 el= -1.465431 Ekb=-15.974261 kbcos= -0.485371
l= 3 rc= 2.390280 el= -0.279946 Ekb= -1.793497 kbcos= -0.025582
KBgen: Total number of Kleinman-Bylander projectors: 20
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
atom: basis set generated (by rescaling the valence charge)
atom: for a cation of charge 1.9100
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
izeta = 1
lambda = 1.000000
rc = 5.806269
energy = -5.597682
kinetic = 2.110270
potential(screened) = -7.707952
potential(ionic) = -22.848412
SPLIT: Basis orbitals for state 4s
izeta = 1
lambda = 1.000000
rc = 6.103968
energy = -1.179234
kinetic = 1.125882
potential(screened) = -2.305116
potential(ionic) = -10.096665
izeta = 2
rmatch = 5.124001
splitnorm = 0.277785
energy = -1.061654
kinetic = 1.729786
potential(screened) = -2.791440
potential(ionic) = -11.724056
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
izeta = 1
lambda = 1.000000
rc = 5.806269
energy = -3.881705
kinetic = 4.778405
potential(screened) = -8.660110
potential(ionic) = -23.263886
SPLIT: Basis orbitals for state 4p
izeta = 1
lambda = 1.000000
rc = 3.107819
energy = 0.770505
kinetic = 5.534371
potential(screened) = -4.763865
potential(ionic) = -15.502075
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 5.953258
energy = -1.340771
kinetic = 7.362238
potential(screened) = -8.703009
potential(ionic) = -21.522617
izeta = 2
rmatch = 4.753750
splitnorm = 0.009122
energy = -1.328728
* WARNING: effective split_norm is quite small. Orbitals will be very similar.
kinetic = 7.784434
potential(screened) = -9.113162
potential(ionic) = -22.268396
atom: Total number of Sankey-type orbitals: 19
atm_pop: Valence configuration (for local Pseudopot. screening):
3s( 2.00) 4s( 2.00)
3p( 6.00) 4p( 0.00)
3d( 2.00)
Vna: chval, zval: 12.00000 12.00000
Vna: Cut-off radius for the neutral-atom potential: 6.103968
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
O Z= 8 Mass= 16.000 Charge=-0.28000
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 40.580
rinn: 3.9500
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 4.9527 3.6033
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 36.780
rinn: 4.3500
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 4.9999 3.8975
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 21.690
rinn: 0.93000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 2.7328
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.1278
V l=1 = -2*Zval/r beyond r= 1.1278
V l=2 = -2*Zval/r beyond r= 1.1278
V l=3 = -2*Zval/r beyond r= 1.4665
All V_l potentials equal beyond r= 1.4482
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.4665
VLOCAL1: 99.0% of the norm of Vloc inside 20.696 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 47.167 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.74697
atom: Maximum radius for r*vlocal+2*Zval: 1.52250
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.620715 el= -1.742414 Ekb= 12.222081 kbcos= 0.147924
l= 1 rc= 1.580692 el= -0.676589 Ekb=-10.343706 kbcos= -0.441824
l= 2 rc= 1.682657 el= 0.002386 Ekb= -2.867532 kbcos= -0.005157
l= 3 rc= 1.746967 el= 0.003508 Ekb= -0.593619 kbcos= -0.000940
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
atom: basis set generated (by rescaling the valence charge)
atom: for an anion of charge -0.2800
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
izeta = 1
lambda = 1.000000
rc = 4.930772
energy = -1.739193
kinetic = 1.445061
potential(screened) = -3.184254
potential(ionic) = -10.962557
izeta = 2
rmatch = 3.652726
splitnorm = 0.027759
energy = -1.717885
* WARNING: effective split_norm is quite small. Orbitals will be very similar.
kinetic = 1.725080
potential(screened) = -3.442965
potential(ionic) = -11.514570
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
izeta = 1
lambda = 1.000000
rc = 5.055603
energy = -0.666651
kinetic = 4.372891
potential(screened) = -5.039542
potential(ionic) = -12.474029
izeta = 2
rmatch = 3.937239
splitnorm = 0.041494
energy = -0.646289
* WARNING: effective split_norm is quite small. Orbitals will be very similar.
kinetic = 5.236356
potential(screened) = -5.882646
potential(ionic) = -13.808487
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 2.774434
energy = 3.678926
kinetic = 6.313626
potential(screened) = -2.634699
potential(ionic) = -9.713508
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
3d( 0.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 5.055603
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
ON-0.20000 Z= 201 Mass= -1.0000 Charge=-0.28000
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 40.580
rinn: 3.9500
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 4.9527 3.6033
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 36.780
rinn: 4.3500
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 4.9999 3.8975
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 21.690
rinn: 0.93000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 2.7328
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for (synthetic) ON-0.20000 (Z = 201)
read_vps: Pseudopotential generation method:
read_vps: MIXPS no_date --- ATM3 28-JUN-12
Total valence charge: 5.20000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.4665
V l=1 = -2*Zval/r beyond r= 1.4665
V l=2 = -2*Zval/r beyond r= 1.4482
V l=3 = -2*Zval/r beyond r= 1.4482
All V_l potentials equal beyond r= 1.4665
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.4665
VLOCAL1: 99.0% of the norm of Vloc inside 20.185 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 46.002 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.76894
atom: Maximum radius for r*vlocal+2*Zval: 1.54166
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.641105 el= -1.417947 Ekb= 5.050048 kbcos= 0.319607
l= 1 rc= 1.620715 el= -0.545816 Ekb= -6.232956 kbcos= -0.432367
l= 2 rc= 1.725262 el= 0.002386 Ekb= -1.520013 kbcos= -0.007303
l= 3 rc= 1.791199 el= 0.003508 Ekb= -0.541904 kbcos= -0.001023
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
atom: basis set generated (by rescaling the valence charge)
atom: for an anion of charge -0.2800
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
izeta = 1
lambda = 1.000000
rc = 4.930772
energy = -1.414040
kinetic = 1.130693
potential(screened) = -2.544733
potential(ionic) = -8.433668
izeta = 2
rmatch = 3.652726
splitnorm = 0.055349
energy = -1.371935
kinetic = 1.459547
potential(screened) = -2.831481
potential(ionic) = -9.027405
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
izeta = 1
lambda = 1.000000
rc = 5.055603
energy = -0.533543
kinetic = 3.317205
potential(screened) = -3.850748
potential(ionic) = -9.463909
izeta = 2
rmatch = 3.937239
splitnorm = 0.063581
energy = -0.495163
kinetic = 4.215827
potential(screened) = -4.710990
potential(ionic) = -10.778976
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 2.774434
energy = 3.607474
kinetic = 6.241981
potential(screened) = -2.634506
potential(ionic) = -8.334711
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 3.20)
3d( 0.00)
Vna: chval, zval: 5.20000 5.20000
Vna: Cut-off radius for the neutral-atom potential: 5.055603
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
OF-0.20000 Z= 202 Mass= -1.0000 Charge=-0.28000
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 40.580
rinn: 3.9500
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 4.9527 3.6033
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 36.780
rinn: 4.3500
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 4.9999 3.8975
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
splnorm: 0.15000
vcte: 21.690
rinn: 0.93000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 2.7328
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for (synthetic) OF-0.20000 (Z = 202)
read_vps: Pseudopotential generation method:
read_vps: MIXPS no_date --- ATM3 28-JUN-12
Total valence charge: 6.80000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.3776
V l=1 = -2*Zval/r beyond r= 1.3949
V l=2 = -2*Zval/r beyond r= 1.3776
V l=3 = -2*Zval/r beyond r= 1.4482
All V_l potentials equal beyond r= 1.4482
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.4482
VLOCAL1: 99.0% of the norm of Vloc inside 20.696 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 47.167 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.74697
atom: Maximum radius for r*vlocal+2*Zval: 1.52250
GHOST: WARNING: Ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
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
