vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:44:46 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.301 0.759 0.539- 6 1.57 5 1.58 4 1.58 3 1.83 2 0.318 0.392 0.514- 8 1.59 10 1.61 7 1.63 11 1.71 3 2.12 3 0.381 0.594 0.527- 9 1.38 1 1.83 2 2.12 4 0.318 0.831 0.400- 1 1.58 5 0.385 0.832 0.651- 1 1.58 6 0.150 0.741 0.579- 1 1.57 7 0.197 0.464 0.597- 2 1.63 8 0.370 0.286 0.621- 2 1.59 9 0.512 0.628 0.499- 3 1.38 10 0.228 0.329 0.396- 2 1.61 11 0.459 0.402 0.419- 2 1.71 12 0.606 0.314 0.505- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.301238220 0.759123640 0.539156610 0.317740170 0.391914500 0.514134020 0.380859400 0.594313510 0.527298490 0.317761310 0.830851670 0.399551830 0.384603070 0.832029120 0.651206010 0.150121240 0.740981360 0.579265550 0.197246190 0.464157100 0.596775920 0.369674900 0.285642730 0.620583600 0.511960870 0.628001430 0.499169500 0.228004320 0.329382940 0.395961300 0.459143890 0.402384970 0.419381190 0.606050160 0.313968830 0.504786710 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 7 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.30123822 0.75912364 0.53915661 0.31774017 0.39191450 0.51413402 0.38085940 0.59431351 0.52729849 0.31776131 0.83085167 0.39955183 0.38460307 0.83202912 0.65120601 0.15012124 0.74098136 0.57926555 0.19724619 0.46415710 0.59677592 0.36967490 0.28564273 0.62058360 0.51196087 0.62800143 0.49916950 0.22800432 0.32938294 0.39596130 0.45914389 0.40238497 0.41938119 0.60605016 0.31396883 0.50478671 position of ions in cartesian coordinates (Angst): 3.01238220 7.59123640 5.39156610 3.17740170 3.91914500 5.14134020 3.80859400 5.94313510 5.27298490 3.17761310 8.30851670 3.99551830 3.84603070 8.32029120 6.51206010 1.50121240 7.40981360 5.79265550 1.97246190 4.64157100 5.96775920 3.69674900 2.85642730 6.20583600 5.11960870 6.28001430 4.99169500 2.28004320 3.29382940 3.95961300 4.59143890 4.02384970 4.19381190 6.06050160 3.13968830 5.04786710 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2273 Maximum index for augmentation-charges 4056 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7907456E+03 (-0.2590809E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7278.01240266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02360238 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00847064 eigenvalues EBANDS = -451.92900939 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.74555832 eV energy without entropy = 790.73708768 energy(sigma->0) = 790.74273478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6884147E+03 (-0.6698343E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7278.01240266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02360238 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01345664 eigenvalues EBANDS = -1140.32178846 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.33085197 eV energy without entropy = 102.34430861 energy(sigma->0) = 102.33533752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1627325E+03 (-0.1619045E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7278.01240266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02360238 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00255656 eigenvalues EBANDS = -1303.07027648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.40162285 eV energy without entropy = -60.40417942 energy(sigma->0) = -60.40247504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4693375E+01 (-0.4679470E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7278.01240266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02360238 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01197704 eigenvalues EBANDS = -1307.77307153 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.09499742 eV energy without entropy = -65.10697446 energy(sigma->0) = -65.09898977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.7584870E-01 (-0.7569226E-01) number of electron 76.0000340 magnetization augmentation part 12.1044418 magnetization Broyden mixing: rms(total) = 0.20558E+01 rms(broyden)= 0.20516E+01 rms(prec ) = 0.26114E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7278.01240266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02360238 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01192821 eigenvalues EBANDS = -1307.84887140 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.17084613 eV energy without entropy = -65.18277433 energy(sigma->0) = -65.17482219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4454952E+00 (-0.1328179E+02) number of electron 76.0000371 magnetization augmentation part 10.9549693 magnetization Broyden mixing: rms(total) = 0.20786E+01 rms(broyden)= 0.20699E+01 rms(prec ) = 0.26382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4965 0.4965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7380.49341061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01283200 PAW double counting = 6467.78893514 -6482.79893285 entropy T*S EENTRO = 0.02335754 eigenvalues EBANDS = -1209.72265500 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.61634131 eV energy without entropy = -65.63969885 energy(sigma->0) = -65.62412715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.6482736E+01 (-0.1492035E+01) number of electron 76.0000344 magnetization augmentation part 11.0830040 magnetization Broyden mixing: rms(total) = 0.10534E+01 rms(broyden)= 0.10523E+01 rms(prec ) = 0.12714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7621 0.7621 0.7621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7375.49140988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.66149550 PAW double counting = 6937.60638702 -6951.50640164 entropy T*S EENTRO = 0.02444620 eigenvalues EBANDS = -1209.00165527 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13360559 eV energy without entropy = -59.15805179 energy(sigma->0) = -59.14175432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1283084E+01 (-0.3036707E+01) number of electron 76.0000325 magnetization augmentation part 11.3796159 magnetization Broyden mixing: rms(total) = 0.11593E+01 rms(broyden)= 0.11497E+01 rms(prec ) = 0.16731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 1.5501 0.4750 0.4750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7375.43279789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73218881 PAW double counting = 7499.28885391 -7512.44955804 entropy T*S EENTRO = 0.01897083 eigenvalues EBANDS = -1211.14787939 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.41668930 eV energy without entropy = -60.43566013 energy(sigma->0) = -60.42301291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1295440E+01 (-0.1239204E+01) number of electron 76.0000367 magnetization augmentation part 11.0351374 magnetization Broyden mixing: rms(total) = 0.97806E+00 rms(broyden)= 0.96718E+00 rms(prec ) = 0.13277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 1.7563 0.9599 0.3918 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7384.81309921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40927622 PAW double counting = 8200.67311874 -8213.49607896 entropy T*S EENTRO = 0.03219395 eigenvalues EBANDS = -1201.50019210 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12124888 eV energy without entropy = -59.15344282 energy(sigma->0) = -59.13198019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1441173E+01 (-0.3337974E+01) number of electron 76.0000319 magnetization augmentation part 11.3397757 magnetization Broyden mixing: rms(total) = 0.11380E+01 rms(broyden)= 0.11284E+01 rms(prec ) = 0.16414E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 2.1054 1.0154 0.6652 0.4034 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7385.01325924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35293290 PAW double counting = 8499.33276464 -8511.73427907 entropy T*S EENTRO = 0.01162933 eigenvalues EBANDS = -1203.08574309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56242205 eV energy without entropy = -60.57405138 energy(sigma->0) = -60.56629850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1229637E+01 (-0.6990379E-01) number of electron 76.0000320 magnetization augmentation part 11.2935876 magnetization Broyden mixing: rms(total) = 0.94847E+00 rms(broyden)= 0.94819E+00 rms(prec ) = 0.13850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8915 2.1269 1.0788 0.7019 0.7019 0.3696 0.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.19773612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65574078 PAW double counting = 8739.25973320 -8751.46451137 entropy T*S EENTRO = 0.01288930 eigenvalues EBANDS = -1198.17243342 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33278515 eV energy without entropy = -59.34567445 energy(sigma->0) = -59.33708158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.5257480E+00 (-0.1500559E+00) number of electron 76.0000331 magnetization augmentation part 11.1805145 magnetization Broyden mixing: rms(total) = 0.37936E+00 rms(broyden)= 0.37510E+00 rms(prec ) = 0.53678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 2.1569 1.0094 0.6294 0.6294 0.6769 0.3746 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7390.03400388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74131255 PAW double counting = 8767.72223852 -8779.88353314 entropy T*S EENTRO = 0.03979119 eigenvalues EBANDS = -1196.96637488 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80703716 eV energy without entropy = -58.84682836 energy(sigma->0) = -58.82030089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3065847E-01 (-0.6611896E-02) number of electron 76.0000333 magnetization augmentation part 11.1700785 magnetization Broyden mixing: rms(total) = 0.25384E+00 rms(broyden)= 0.25249E+00 rms(prec ) = 0.38137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 2.2296 0.9687 0.6232 0.6232 0.7640 0.3731 0.3731 0.5051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.67007196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68246218 PAW double counting = 8766.28048935 -8778.41864612 entropy T*S EENTRO = 0.05506936 eigenvalues EBANDS = -1197.34053092 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.83769564 eV energy without entropy = -58.89276500 energy(sigma->0) = -58.85605209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.5150952E-02 (-0.1194979E-01) number of electron 76.0000338 magnetization augmentation part 11.1361223 magnetization Broyden mixing: rms(total) = 0.14052E+00 rms(broyden)= 0.13734E+00 rms(prec ) = 0.17857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 2.2806 1.0822 1.0822 0.6711 0.6711 0.6590 0.6590 0.3686 0.3686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.67842063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67731703 PAW double counting = 8774.33939019 -8786.45806375 entropy T*S EENTRO = 0.06202991 eigenvalues EBANDS = -1197.35863183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.84284659 eV energy without entropy = -58.90487650 energy(sigma->0) = -58.86352323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1051 total energy-change (2. order) :-0.2047021E-01 (-0.1931770E-01) number of electron 76.0000334 magnetization augmentation part 11.1800332 magnetization Broyden mixing: rms(total) = 0.28844E+00 rms(broyden)= 0.28721E+00 rms(prec ) = 0.42970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 2.2836 1.9599 0.8342 0.8342 0.9951 0.6324 0.6324 0.3693 0.3693 0.5251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.79433208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68516563 PAW double counting = 8765.06121229 -8777.15897277 entropy T*S EENTRO = 0.05548317 eigenvalues EBANDS = -1197.28540553 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86331680 eV energy without entropy = -58.91879996 energy(sigma->0) = -58.88181119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1030195E+00 (-0.6261767E-01) number of electron 76.0000325 magnetization augmentation part 11.2568262 magnetization Broyden mixing: rms(total) = 0.76841E+00 rms(broyden)= 0.76652E+00 rms(prec ) = 0.11011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 2.1817 2.1817 0.7778 0.7778 0.9716 0.6872 0.6872 0.3674 0.3674 0.5106 0.5106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.32339185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69108871 PAW double counting = 8724.18070333 -8736.23992928 entropy T*S EENTRO = 0.07212467 eigenvalues EBANDS = -1197.92046435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96633629 eV energy without entropy = -59.03846096 energy(sigma->0) = -58.99037785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.1651741E+00 (-0.1298560E-01) number of electron 76.0000335 magnetization augmentation part 11.2135309 magnetization Broyden mixing: rms(total) = 0.53771E+00 rms(broyden)= 0.53748E+00 rms(prec ) = 0.71200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8281 2.1425 2.1425 0.7643 0.7643 0.9665 0.6470 0.6470 0.3676 0.3676 0.5026 0.5026 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7388.87845999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73222203 PAW double counting = 8706.75339842 -8718.80081893 entropy T*S EENTRO = 0.02050529 eigenvalues EBANDS = -1198.20154148 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80116218 eV energy without entropy = -58.82166747 energy(sigma->0) = -58.80799728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.4758063E-02 (-0.3414320E-03) number of electron 76.0000333 magnetization augmentation part 11.2179205 magnetization Broyden mixing: rms(total) = 0.53881E+00 rms(broyden)= 0.53880E+00 rms(prec ) = 0.73668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 2.1621 2.1621 0.9416 0.7177 0.7177 0.6767 0.6767 0.4979 0.4979 0.3668 0.3668 0.4101 0.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7388.86488054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72094072 PAW double counting = 8708.26136319 -8720.30886185 entropy T*S EENTRO = 0.03117351 eigenvalues EBANDS = -1198.21918775 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.80592024 eV energy without entropy = -58.83709376 energy(sigma->0) = -58.81631141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 931 total energy-change (2. order) : 0.2676439E-01 (-0.1197924E-01) number of electron 76.0000342 magnetization augmentation part 11.1721198 magnetization Broyden mixing: rms(total) = 0.32822E+00 rms(broyden)= 0.32739E+00 rms(prec ) = 0.38395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8372 2.1858 2.1858 0.8061 0.8061 0.6301 0.6301 0.9433 0.7209 0.7209 0.5503 0.5503 0.3678 0.3678 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7388.66029342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70889835 PAW double counting = 8702.73079205 -8714.76465457 entropy T*S EENTRO = -0.01244909 eigenvalues EBANDS = -1198.35498165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77915586 eV energy without entropy = -58.76670677 energy(sigma->0) = -58.77500616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.4858237E-01 (-0.5721000E-02) number of electron 76.0000335 magnetization augmentation part 11.2055267 magnetization Broyden mixing: rms(total) = 0.45512E+00 rms(broyden)= 0.45497E+00 rms(prec ) = 0.61314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 2.1928 2.1928 1.3310 1.3310 0.8420 0.8420 0.9815 0.7378 0.7378 0.5461 0.5461 0.3679 0.3679 0.5284 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7388.78935051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68950940 PAW double counting = 8702.54231868 -8714.58123355 entropy T*S EENTRO = 0.02369269 eigenvalues EBANDS = -1198.28620743 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.82773823 eV energy without entropy = -58.85143092 energy(sigma->0) = -58.83563579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1067 total energy-change (2. order) : 0.4342938E-01 (-0.2691432E-01) number of electron 76.0000341 magnetization augmentation part 11.1553777 magnetization Broyden mixing: rms(total) = 0.91540E-01 rms(broyden)= 0.82441E-01 rms(prec ) = 0.11324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9109 2.5939 2.1835 1.1070 1.1070 0.8488 0.8488 1.0750 0.7214 0.7214 0.6015 0.6015 0.3681 0.3681 0.6162 0.5693 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.03211294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68769711 PAW double counting = 8708.27341136 -8720.29058971 entropy T*S EENTRO = 0.02777884 eigenvalues EBANDS = -1198.02402599 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78430885 eV energy without entropy = -58.81208769 energy(sigma->0) = -58.79356846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.6184709E-01 (-0.1019595E-01) number of electron 76.0000345 magnetization augmentation part 11.1215414 magnetization Broyden mixing: rms(total) = 0.16650E+00 rms(broyden)= 0.16359E+00 rms(prec ) = 0.23221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 2.6375 2.1224 1.0942 1.0942 0.8596 0.8596 1.0826 0.7605 0.7605 0.6098 0.6098 0.3682 0.3682 0.5662 0.4713 0.3483 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.22897419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66105277 PAW double counting = 8702.02020845 -8714.01732313 entropy T*S EENTRO = 0.03085028 eigenvalues EBANDS = -1197.88550261 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.84615594 eV energy without entropy = -58.87700623 energy(sigma->0) = -58.85643937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.3523868E-02 (-0.2579669E-03) number of electron 76.0000345 magnetization augmentation part 11.1194213 magnetization Broyden mixing: rms(total) = 0.17910E+00 rms(broyden)= 0.17886E+00 rms(prec ) = 0.24732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9085 2.6859 2.2577 1.1134 1.1134 0.8731 0.8731 1.0260 0.8398 0.8398 0.8856 0.5803 0.5803 0.6480 0.3681 0.3681 0.5278 0.5278 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.41926839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66583546 PAW double counting = 8704.91711242 -8716.91500253 entropy T*S EENTRO = 0.03634954 eigenvalues EBANDS = -1197.70823879 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.84967981 eV energy without entropy = -58.88602936 energy(sigma->0) = -58.86179633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.8083638E-02 (-0.1706344E-02) number of electron 76.0000343 magnetization augmentation part 11.1293180 magnetization Broyden mixing: rms(total) = 0.95640E-01 rms(broyden)= 0.95360E-01 rms(prec ) = 0.12867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9294 2.5921 2.1074 1.1371 1.1371 1.3616 0.8782 0.8782 0.9110 0.9110 0.9675 0.9675 0.3681 0.3681 0.5510 0.6015 0.6015 0.5371 0.5371 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.59155135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67545606 PAW double counting = 8703.04734132 -8715.05362102 entropy T*S EENTRO = 0.03913725 eigenvalues EBANDS = -1197.53189091 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.84159617 eV energy without entropy = -58.88073342 energy(sigma->0) = -58.85464192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.7522210E-02 (-0.2046821E-02) number of electron 76.0000342 magnetization augmentation part 11.1412121 magnetization Broyden mixing: rms(total) = 0.38266E-01 rms(broyden)= 0.35863E-01 rms(prec ) = 0.42038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 2.6832 2.3009 1.1518 1.1518 1.3423 0.8838 0.8838 0.9334 0.9334 0.9274 0.7467 0.7467 0.3681 0.3681 0.6145 0.5808 0.5808 0.6170 0.6170 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.44053885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66885345 PAW double counting = 8703.65163142 -8715.66585569 entropy T*S EENTRO = 0.02865464 eigenvalues EBANDS = -1197.66539584 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.84911838 eV energy without entropy = -58.87777303 energy(sigma->0) = -58.85866993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.1317516E-01 (-0.7771877E-02) number of electron 76.0000338 magnetization augmentation part 11.1722628 magnetization Broyden mixing: rms(total) = 0.21458E+00 rms(broyden)= 0.21344E+00 rms(prec ) = 0.29854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 2.9107 2.3984 1.8225 1.1408 1.1408 1.2508 0.8829 0.8829 0.8974 0.8974 0.9297 0.9297 0.7413 0.3681 0.3681 0.6022 0.6022 0.5544 0.5428 0.5428 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.31744697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66260630 PAW double counting = 8701.29876137 -8713.31965282 entropy T*S EENTRO = 0.03115811 eigenvalues EBANDS = -1197.79125201 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86229354 eV energy without entropy = -58.89345166 energy(sigma->0) = -58.87267958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.1983008E-01 (-0.5132810E-02) number of electron 76.0000341 magnetization augmentation part 11.1472487 magnetization Broyden mixing: rms(total) = 0.48989E-01 rms(broyden)= 0.47523E-01 rms(prec ) = 0.57974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0487 4.0141 2.5021 2.0990 1.1414 1.1414 1.3843 0.8903 0.8903 0.9109 0.9109 1.0012 1.0012 0.3681 0.3681 0.6832 0.6832 0.5928 0.5928 0.5525 0.5525 0.5464 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.29997684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66619171 PAW double counting = 8703.46125126 -8715.48032162 entropy T*S EENTRO = 0.02714280 eigenvalues EBANDS = -1197.79028325 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.84246346 eV energy without entropy = -58.86960625 energy(sigma->0) = -58.85151106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1063422E-01 (-0.2729214E-03) number of electron 76.0000341 magnetization augmentation part 11.1478742 magnetization Broyden mixing: rms(total) = 0.41715E-01 rms(broyden)= 0.41278E-01 rms(prec ) = 0.63280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 4.5111 2.4100 2.4100 1.1418 1.1418 0.8877 0.8877 0.9203 0.9203 1.1681 0.9115 0.9115 0.9161 0.9161 0.3681 0.3681 0.6005 0.6005 0.5483 0.5483 0.5786 0.5224 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.39646434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65944211 PAW double counting = 8705.57564408 -8717.59436243 entropy T*S EENTRO = 0.03604445 eigenvalues EBANDS = -1197.70693402 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85309767 eV energy without entropy = -58.88914213 energy(sigma->0) = -58.86511249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.2404481E-02 (-0.8298438E-04) number of electron 76.0000341 magnetization augmentation part 11.1451847 magnetization Broyden mixing: rms(total) = 0.20679E-01 rms(broyden)= 0.20560E-01 rms(prec ) = 0.31085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 4.9301 2.6704 2.3678 1.1420 1.1420 0.8870 0.8870 1.2237 1.2237 0.9267 0.9267 0.9515 0.9515 0.7832 0.3681 0.3681 0.5964 0.5964 0.6491 0.6491 0.5546 0.5546 0.5432 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.35065398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65678629 PAW double counting = 8706.32621997 -8718.34463856 entropy T*S EENTRO = 0.03328698 eigenvalues EBANDS = -1197.75003532 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85550216 eV energy without entropy = -58.88878913 energy(sigma->0) = -58.86659781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8702825E-03 (-0.8300099E-05) number of electron 76.0000341 magnetization augmentation part 11.1460229 magnetization Broyden mixing: rms(total) = 0.24058E-01 rms(broyden)= 0.24056E-01 rms(prec ) = 0.36611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 5.7707 2.6420 2.1334 1.1419 1.1419 1.6913 1.6913 0.8868 0.8868 0.9136 0.9136 1.0650 0.9132 0.9132 0.9091 0.3681 0.3681 0.5976 0.5976 0.5502 0.5502 0.6603 0.6603 0.5418 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.33245692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65532277 PAW double counting = 8706.19059352 -8718.20892800 entropy T*S EENTRO = 0.03318583 eigenvalues EBANDS = -1197.76762212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85637244 eV energy without entropy = -58.88955827 energy(sigma->0) = -58.86743438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.1614137E-03 (-0.1700718E-03) number of electron 76.0000342 magnetization augmentation part 11.1413937 magnetization Broyden mixing: rms(total) = 0.97292E-02 rms(broyden)= 0.93291E-02 rms(prec ) = 0.12218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 6.5916 2.6791 2.2915 2.2915 1.1419 1.1419 0.8869 0.8869 0.9171 0.9171 1.1548 1.1548 1.1186 0.9704 0.9704 0.7798 0.7798 0.3681 0.3681 0.5982 0.5982 0.5501 0.5501 0.6180 0.5370 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.32117713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65472992 PAW double counting = 8705.23617440 -8717.25361445 entropy T*S EENTRO = 0.03205909 eigenvalues EBANDS = -1197.77823816 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85653385 eV energy without entropy = -58.88859294 energy(sigma->0) = -58.86722022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.2941832E-03 (-0.4539671E-05) number of electron 76.0000342 magnetization augmentation part 11.1410188 magnetization Broyden mixing: rms(total) = 0.10675E-01 rms(broyden)= 0.10651E-01 rms(prec ) = 0.16068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 6.7619 2.7985 2.1732 2.1732 1.1419 1.1419 1.4071 1.4071 0.8868 0.8868 0.9139 0.9139 1.1715 0.9975 0.9975 0.8486 0.8486 0.3681 0.3681 0.5984 0.5984 0.5503 0.5503 0.6636 0.6636 0.5397 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.31083802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65441051 PAW double counting = 8704.83525553 -8716.85262867 entropy T*S EENTRO = 0.03094606 eigenvalues EBANDS = -1197.78750592 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85682804 eV energy without entropy = -58.88777410 energy(sigma->0) = -58.86714339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.3394949E-04 (-0.2329997E-05) number of electron 76.0000342 magnetization augmentation part 11.1414084 magnetization Broyden mixing: rms(total) = 0.77044E-02 rms(broyden)= 0.76958E-02 rms(prec ) = 0.11901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2477 7.1279 3.2557 2.4992 1.1419 1.1419 2.0867 0.8869 0.8869 1.4044 1.3519 1.3519 0.9151 0.9151 1.0017 1.0017 1.0944 0.8607 0.8607 0.3681 0.3681 0.5984 0.5984 0.5502 0.5502 0.6662 0.6662 0.5392 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.31460539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65462253 PAW double counting = 8705.09038226 -8717.10824263 entropy T*S EENTRO = 0.03094163 eigenvalues EBANDS = -1197.78349287 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85686198 eV energy without entropy = -58.88780362 energy(sigma->0) = -58.86717586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2358872E-04 (-0.2823348E-05) number of electron 76.0000342 magnetization augmentation part 11.1419307 magnetization Broyden mixing: rms(total) = 0.36587E-02 rms(broyden)= 0.36449E-02 rms(prec ) = 0.56300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 7.3675 3.7842 2.5342 1.1419 1.1419 1.9349 1.8113 1.8113 0.8869 0.8869 1.1746 1.1746 0.9152 0.9152 0.9211 0.9211 0.9448 0.3681 0.3681 0.5983 0.5983 0.5502 0.5502 0.7999 0.7461 0.7461 0.6517 0.5389 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.32243870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65486417 PAW double counting = 8705.28217412 -8717.30024495 entropy T*S EENTRO = 0.03140320 eigenvalues EBANDS = -1197.77617588 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85688557 eV energy without entropy = -58.88828877 energy(sigma->0) = -58.86735331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 495 total energy-change (2. order) :-0.2295682E-04 (-0.2772622E-05) number of electron 76.0000342 magnetization augmentation part 11.1425575 magnetization Broyden mixing: rms(total) = 0.78917E-03 rms(broyden)= 0.69758E-03 rms(prec ) = 0.10336E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 7.6217 3.8848 2.5259 2.1426 1.7531 1.7531 1.1419 1.1419 1.2557 1.2557 0.8869 0.8869 0.9147 0.9147 1.0523 0.9394 0.9394 0.8766 0.8102 0.8102 0.3681 0.3681 0.5983 0.5983 0.5502 0.5502 0.6729 0.6729 0.5391 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.32425265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65474445 PAW double counting = 8705.37662447 -8717.39463594 entropy T*S EENTRO = 0.03181133 eigenvalues EBANDS = -1197.77473267 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85690853 eV energy without entropy = -58.88871986 energy(sigma->0) = -58.86751231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.1353807E-04 (-0.1952454E-06) number of electron 76.0000342 magnetization augmentation part 11.1424297 magnetization Broyden mixing: rms(total) = 0.33124E-03 rms(broyden)= 0.32789E-03 rms(prec ) = 0.40360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 7.6638 4.0511 2.6260 2.1080 1.1419 1.1419 1.8213 1.8213 1.3285 1.3285 0.8869 0.8869 0.9149 0.9149 0.9530 0.9530 1.0365 1.0365 0.8381 0.8381 0.8400 0.3681 0.3681 0.5984 0.5984 0.5502 0.5502 0.6827 0.6827 0.5390 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.32594304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65479151 PAW double counting = 8705.30967691 -8717.32764798 entropy T*S EENTRO = 0.03180043 eigenvalues EBANDS = -1197.77313238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85692207 eV energy without entropy = -58.88872250 energy(sigma->0) = -58.86752221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.4383602E-05 (-0.6754089E-07) number of electron 76.0000342 magnetization augmentation part 11.1424297 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1772.84102869 -Hartree energ DENC = -7389.32739378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65484019 PAW double counting = 8705.27353070 -8717.29147738 entropy T*S EENTRO = 0.03178984 eigenvalues EBANDS = -1197.77174850 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85692645 eV energy without entropy = -58.88871629 energy(sigma->0) = -58.86752307 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.6829 2 -95.9971 3 -77.1108 4 -86.5970 5 -86.5702 6 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2.00000 3 -30.5676 2.00000 4 -30.5596 2.00000 5 -30.3674 2.00000 6 -29.6359 2.00000 7 -29.1952 2.00000 8 -28.9819 2.00000 9 -26.5871 2.00000 10 -21.0552 2.00000 11 -15.1705 2.00000 12 -14.6002 2.00000 13 -13.7524 2.00000 14 -13.3376 2.00000 15 -13.0437 2.00000 16 -12.7465 2.00000 17 -12.6234 2.00000 18 -12.3484 2.00000 19 -11.9189 2.00000 20 -11.5553 2.00000 21 -11.4194 2.00000 22 -11.4076 2.00000 23 -11.3666 2.00000 24 -11.1295 2.00000 25 -10.8822 2.00000 26 -10.8135 2.00000 27 -10.5074 2.00000 28 -10.4133 2.00000 29 -10.2122 2.00000 30 -10.0967 2.00000 31 -9.8747 2.00000 32 -9.4373 2.00000 33 -9.1671 2.00000 34 -8.9610 2.00000 35 -8.5963 2.00000 36 -7.5802 2.04573 37 -7.5511 1.99654 38 -7.5209 1.90750 39 -7.2368 0.05525 40 -1.9063 0.00000 41 -1.0013 0.00000 42 -0.1818 0.00000 43 0.9652 0.00000 44 1.1463 0.00000 45 1.1712 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -32.7010 2.00000 2 -31.2164 2.00000 3 -30.5677 2.00000 4 -30.5593 2.00000 5 -30.3674 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 788.90805 2435.89793 -1451.96981 -202.17575 89.34312 -250.76468 Hartree 2492.46043 4274.99656 621.86001 -187.38349 91.27882 -187.07971 E(xc) -406.75523 -407.34893 -407.90313 0.20345 0.05624 -0.37375 Local -4334.55516 -7830.18027 -265.68767 390.10202 -189.30006 439.89062 n-local -301.11946 -312.46892 -304.70377 -2.85607 -1.76723 2.82724 augment 145.88130 155.42663 151.36675 0.97674 1.80026 -1.37270 Kinetic 1583.82828 1650.50251 1625.44002 0.76795 8.69485 -3.38771 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2731510 -13.0958654 -11.5189547 -0.3651441 0.1059999 -0.2606815 in kB -18.0615869 -20.9818987 -18.4554080 -0.5850256 0.1698307 -0.4176580 external PRESSURE = -19.1662979 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.366E+02 -.490E+02 -.511E+01 -.364E+02 0.492E+02 0.538E+01 -.854E-01 -.650E+00 -.291E+00 0.136E-02 -.235E-02 -.136E-03 0.367E+02 0.226E+02 0.465E+00 -.410E+02 -.290E+02 0.126E+01 0.436E+01 0.670E+01 -.165E+01 -.559E-03 0.281E-02 0.163E-04 0.760E+02 -.910E+01 -.509E+02 -.934E+02 -.761E+01 0.588E+02 0.174E+02 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-.296E-02 -.368E+03 0.176E+03 -.367E+02 0.373E+03 -.179E+03 0.386E+02 -.472E+01 0.278E+01 -.201E+01 -.151E-02 0.119E-02 -.667E-03 ----------------------------------------------------------------------------------------------- -.475E+00 -.753E+01 0.430E+01 0.114E-12 -.114E-12 -.135E-12 0.497E+00 0.751E+01 -.428E+01 -.135E-01 0.966E-02 -.351E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.01238 7.59124 5.39157 0.060599 -0.485004 -0.025039 3.17740 3.91914 5.14134 0.027468 0.300127 0.072146 3.80859 5.94314 5.27298 -0.047953 -0.206182 -0.088080 3.17761 8.30852 3.99552 -0.052531 -0.003974 0.054116 3.84603 8.32029 6.51206 -0.073866 0.140262 0.061201 1.50121 7.40981 5.79266 0.102579 0.102273 -0.066798 1.97246 4.64157 5.96776 0.044049 -0.057597 -0.058352 3.69675 2.85643 6.20584 -0.226595 0.206903 -0.073892 5.11961 6.28001 4.99170 -0.067902 0.016264 0.105242 2.28004 3.29383 3.95961 0.334873 0.154449 0.214707 4.59144 4.02385 4.19381 -0.282185 -0.117541 -0.062806 6.06050 3.13969 5.04787 0.181464 -0.049978 -0.132444 ----------------------------------------------------------------------------------- total drift: 0.008875 -0.010888 0.020752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.8569264518 eV energy without entropy= -58.8887162917 energy(sigma->0) = -58.86752307 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.628 0.942 0.496 2.066 2 0.590 0.874 0.481 1.945 3 1.050 1.880 0.025 2.955 4 1.477 3.743 0.006 5.226 5 1.477 3.744 0.006 5.227 6 1.477 3.742 0.006 5.226 7 1.476 3.743 0.005 5.224 8 1.475 3.747 0.006 5.229 9 1.498 3.626 0.013 5.138 10 1.475 3.743 0.006 5.224 11 1.492 3.662 0.005 5.159 12 1.502 3.538 0.001 5.041 -------------------------------------------------- tot 15.62 36.98 1.06 53.66 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 210.558 User time (sec): 209.214 System time (sec): 1.344 Elapsed time (sec): 210.779 Maximum memory used (kb): 925460. Average memory used (kb): N/A Minor page faults: 251082 Major page faults: 0 Voluntary context switches: 3942