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