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 2024.09.19 23:42:04 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 0.318 0.767 0.525- 4 1.58 6 1.59 5 1.59 3 1.92 2 0.337 0.326 0.541- 12 1.54 10 1.56 8 1.56 7 1.57 3 0.424 0.607 0.512- 11 1.42 9 1.45 1 1.92 4 0.318 0.858 0.396- 1 1.58 5 0.385 0.848 0.644- 1 1.59 6 0.170 0.729 0.572- 1 1.59 7 0.235 0.424 0.608- 2 1.57 8 0.313 0.200 0.630- 2 1.56 9 0.546 0.676 0.476- 3 1.45 10 0.276 0.304 0.399- 2 1.56 11 0.412 0.509 0.410- 3 1.42 12 0.490 0.325 0.536- 2 1.54 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) 0.317542890 0.766856190 0.524976730 0.336636290 0.325542940 0.540566130 0.423701640 0.607045890 0.511738620 0.318168730 0.858137380 0.395933070 0.384993640 0.848318930 0.644279900 0.169963130 0.729473990 0.571998440 0.235427960 0.424028200 0.608355160 0.313189800 0.199974140 0.629888440 0.545760380 0.675799630 0.475502950 0.276303630 0.304021920 0.398560280 0.412355700 0.508993540 0.409890580 0.490359920 0.324559020 0.535580430 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) 0.31754289 0.76685619 0.52497673 0.33663629 0.32554294 0.54056613 0.42370164 0.60704589 0.51173862 0.31816873 0.85813738 0.39593307 0.38499364 0.84831893 0.64427990 0.16996313 0.72947399 0.57199844 0.23542796 0.42402820 0.60835516 0.31318980 0.19997414 0.62988844 0.54576038 0.67579963 0.47550295 0.27630363 0.30402192 0.39856028 0.41235570 0.50899354 0.40989058 0.49035992 0.32455902 0.53558043 position of ions in cartesian coordinates (Angst): 3.17542890 7.66856190 5.24976730 3.36636290 3.25542940 5.40566130 4.23701640 6.07045890 5.11738620 3.18168730 8.58137380 3.95933070 3.84993640 8.48318930 6.44279900 1.69963130 7.29473990 5.71998440 2.35427960 4.24028200 6.08355160 3.13189800 1.99974140 6.29888440 5.45760380 6.75799630 4.75502950 2.76303630 3.04021920 3.98560280 4.12355700 5.08993540 4.09890580 4.90359920 3.24559020 5.35580430 -------------------------------------------------------------------------------------------------------- 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 2278 Maximum index for augmentation-charges 4063 (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) : 0.8031686E+03 (-0.2598028E+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 = 1997.04783300 -Hartree energ DENC = -7485.10479659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97038725 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02049541 eigenvalues EBANDS = -457.57920842 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.16857931 eV energy without entropy = 803.14808390 energy(sigma->0) = 803.16174751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.7002036E+03 (-0.6831545E+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 = 1997.04783300 -Hartree energ DENC = -7485.10479659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97038725 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00359745 eigenvalues EBANDS = -1157.76588684 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.96500294 eV energy without entropy = 102.96140548 energy(sigma->0) = 102.96380379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.1654189E+03 (-0.1649588E+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 = 1997.04783300 -Hartree energ DENC = -7485.10479659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97038725 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01342665 eigenvalues EBANDS = -1323.19462578 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45390682 eV energy without entropy = -62.46733346 energy(sigma->0) = -62.45838236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4961205E+01 (-0.4939518E+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 = 1997.04783300 -Hartree energ DENC = -7485.10479659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97038725 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1328.15400024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.41511141 eV energy without entropy = -67.42670792 energy(sigma->0) = -67.41897692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.5310130E-01 (-0.5297057E-01) number of electron 75.9999972 magnetization augmentation part 12.0945399 magnetization Broyden mixing: rms(total) = 0.20348E+01 rms(broyden)= 0.20308E+01 rms(prec ) = 0.23282E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7485.10479659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97038725 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1328.20710132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.46821272 eV energy without entropy = -67.47980900 energy(sigma->0) = -67.47207814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.4887518E+01 (-0.1909827E+01) number of electron 75.9999973 magnetization augmentation part 11.2593880 magnetization Broyden mixing: rms(total) = 0.11089E+01 rms(broyden)= 0.11081E+01 rms(prec ) = 0.11623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 1.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7585.18408332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63633898 PAW double counting = 6628.09358954 -6642.93150075 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1226.98697173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.58069422 eV energy without entropy = -62.59229049 energy(sigma->0) = -62.58455965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1895210E+00 (-0.1121534E+00) number of electron 75.9999974 magnetization augmentation part 11.2240699 magnetization Broyden mixing: rms(total) = 0.40201E+00 rms(broyden)= 0.40197E+00 rms(prec ) = 0.43715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 1.0702 1.6182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7597.75286116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54123340 PAW double counting = 8214.82152989 -8228.31284211 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1216.48016626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.39117318 eV energy without entropy = -62.40276945 energy(sigma->0) = -62.39503860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1660047E-01 (-0.1111220E-01) number of electron 75.9999973 magnetization augmentation part 11.2258357 magnetization Broyden mixing: rms(total) = 0.14146E+00 rms(broyden)= 0.14145E+00 rms(prec ) = 0.16030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 1.0425 1.1544 2.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7603.74436759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96134544 PAW double counting = 9046.43602926 -9059.14375667 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1211.67575621 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.37457271 eV energy without entropy = -62.38616898 energy(sigma->0) = -62.37843813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.2881390E-02 (-0.2471261E-02) number of electron 75.9999974 magnetization augmentation part 11.2219285 magnetization Broyden mixing: rms(total) = 0.33342E-01 rms(broyden)= 0.33326E-01 rms(prec ) = 0.44662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 2.4089 1.4439 0.9604 1.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7608.58278858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28608236 PAW double counting = 9496.02899996 -9508.33359678 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1207.56808412 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.37745410 eV energy without entropy = -62.38905037 energy(sigma->0) = -62.38131952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.8817159E-04 (-0.6995947E-03) number of electron 75.9999974 magnetization augmentation part 11.2210819 magnetization Broyden mixing: rms(total) = 0.17952E-01 rms(broyden)= 0.17938E-01 rms(prec ) = 0.27404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 2.4885 1.7411 0.9267 0.9267 0.9556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7609.44019086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31674434 PAW double counting = 9458.86797806 -9471.16549375 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1206.74851312 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.37754227 eV energy without entropy = -62.38913855 energy(sigma->0) = -62.38140770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.3987385E-03 (-0.8464600E-04) number of electron 75.9999974 magnetization augmentation part 11.2211448 magnetization Broyden mixing: rms(total) = 0.80574E-02 rms(broyden)= 0.80545E-02 rms(prec ) = 0.17091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 2.5392 2.1898 0.9728 0.9728 1.0473 1.0473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7609.92892345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33276737 PAW double counting = 9445.29687068 -9457.58351832 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1206.28707035 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.37794101 eV energy without entropy = -62.38953728 energy(sigma->0) = -62.38180643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1063380E-02 (-0.4748240E-04) number of electron 75.9999974 magnetization augmentation part 11.2210971 magnetization Broyden mixing: rms(total) = 0.44121E-02 rms(broyden)= 0.44097E-02 rms(prec ) = 0.10586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 2.7346 2.3986 1.4844 1.0234 0.9648 0.9406 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.34346964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33796031 PAW double counting = 9419.11907801 -9431.41053731 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.87396882 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.37900439 eV energy without entropy = -62.39060066 energy(sigma->0) = -62.38286981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1299807E-02 (-0.4272309E-04) number of electron 75.9999974 magnetization augmentation part 11.2209385 magnetization Broyden mixing: rms(total) = 0.38180E-02 rms(broyden)= 0.38162E-02 rms(prec ) = 0.68491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6185 3.0693 2.4822 2.2465 1.1746 1.1746 0.9834 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.60721482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33955087 PAW double counting = 9416.47945088 -9428.77233192 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.61169227 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38030420 eV energy without entropy = -62.39190047 energy(sigma->0) = -62.38416962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1504233E-02 (-0.3492641E-04) number of electron 75.9999974 magnetization augmentation part 11.2202965 magnetization Broyden mixing: rms(total) = 0.17667E-02 rms(broyden)= 0.17641E-02 rms(prec ) = 0.34535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6801 3.9913 2.4694 2.2408 1.3540 1.1149 1.1149 0.9196 0.9581 0.9581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.81371708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34038956 PAW double counting = 9425.07066199 -9437.36377935 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.40729661 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38180843 eV energy without entropy = -62.39340470 energy(sigma->0) = -62.38567385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.5231570E-03 (-0.6868707E-05) number of electron 75.9999974 magnetization augmentation part 11.2208402 magnetization Broyden mixing: rms(total) = 0.12061E-02 rms(broyden)= 0.12050E-02 rms(prec ) = 0.22258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6543 4.5093 2.5479 2.2051 1.2478 1.2478 1.0515 1.0515 1.0128 0.8348 0.8348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.83838446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33685476 PAW double counting = 9425.44970715 -9437.73961933 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.38282276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38233159 eV energy without entropy = -62.39392786 energy(sigma->0) = -62.38619701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.3202364E-03 (-0.1580750E-05) number of electron 75.9999974 magnetization augmentation part 11.2206824 magnetization Broyden mixing: rms(total) = 0.63582E-03 rms(broyden)= 0.63565E-03 rms(prec ) = 0.13768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8284 5.5263 2.6025 2.3763 2.0892 1.3530 1.1817 1.1104 1.1104 0.9345 0.9140 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.88206264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33735187 PAW double counting = 9426.57287239 -9438.86436948 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.33837702 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38265182 eV energy without entropy = -62.39424810 energy(sigma->0) = -62.38651725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.2829364E-03 (-0.2165207E-05) number of electron 75.9999974 magnetization augmentation part 11.2206758 magnetization Broyden mixing: rms(total) = 0.43153E-03 rms(broyden)= 0.43139E-03 rms(prec ) = 0.73493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 6.7032 3.2164 2.4405 2.1951 1.7969 1.1205 1.1205 0.9124 0.9124 1.1207 1.1207 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.89490674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33681910 PAW double counting = 9427.98733186 -9440.27861012 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.32550192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38293476 eV energy without entropy = -62.39453103 energy(sigma->0) = -62.38680018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1177707E-03 (-0.7228814E-06) number of electron 75.9999974 magnetization augmentation part 11.2207111 magnetization Broyden mixing: rms(total) = 0.23976E-03 rms(broyden)= 0.23967E-03 rms(prec ) = 0.35377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9740 7.0675 3.3522 2.5598 2.1014 1.7182 1.7182 1.1031 1.1031 0.9121 0.9121 1.0902 1.0902 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.89075729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33630094 PAW double counting = 9427.58300107 -9439.87419261 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.32933771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38305253 eV energy without entropy = -62.39464880 energy(sigma->0) = -62.38691795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.3831952E-04 (-0.2057728E-06) number of electron 75.9999974 magnetization augmentation part 11.2206893 magnetization Broyden mixing: rms(total) = 0.90060E-04 rms(broyden)= 0.90011E-04 rms(prec ) = 0.15908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0529 7.5442 3.9513 2.4609 2.4609 2.0283 2.0283 1.1022 1.1022 1.1490 1.1490 0.9118 0.9118 0.9351 1.0056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.89653527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33659226 PAW double counting = 9427.18437260 -9439.47553315 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.32392036 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38309085 eV energy without entropy = -62.39468712 energy(sigma->0) = -62.38695627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.2156635E-04 (-0.1145194E-06) number of electron 75.9999974 magnetization augmentation part 11.2206839 magnetization Broyden mixing: rms(total) = 0.59977E-04 rms(broyden)= 0.59955E-04 rms(prec ) = 0.83867E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0752 8.0347 4.2988 2.7294 2.4828 2.1055 1.6404 1.6404 1.1080 1.1080 0.9118 0.9118 1.1158 1.1158 0.9213 1.0032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.89565079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33656790 PAW double counting = 9426.94700749 -9439.23813885 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.32483123 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38311242 eV energy without entropy = -62.39470869 energy(sigma->0) = -62.38697784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.6705975E-05 (-0.3368974E-07) number of electron 75.9999974 magnetization augmentation part 11.2206839 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1997.04783300 -Hartree energ DENC = -7610.89414021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33650590 PAW double counting = 9426.99128876 -9439.28239009 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1205.32631655 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38311912 eV energy without entropy = -62.39471540 energy(sigma->0) = -62.38698455 -------------------------------------------------------------------------------------------------------- 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 -96.4743 2 -95.3715 3 -77.2414 4 -86.2799 5 -86.0608 6 -86.1560 7 -85.5879 8 -84.9558 9 -86.5280 10 -85.3355 11 -87.2290 12 -85.6557 E-fermi : -6.4497 XC(G=0): -2.1486 alpha+bet : -1.1474 k-point 1 : 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20.07864 20.07864 Ewald -297.07377 3446.22097 -1152.10415 223.16840 -60.87267 -304.79366 Hartree 1600.46873 5126.29020 884.13323 135.63154 -63.88965 -232.99088 E(xc) -409.11172 -408.86751 -409.31847 0.31650 0.09123 -0.16507 Local -2382.56215 -9665.80881 -826.22080 -338.26743 141.48101 528.83339 n-local -302.32140 -308.56394 -306.48100 1.65122 3.00175 -2.15876 augment 150.10145 152.27097 151.64492 -2.47037 -2.06067 1.32072 Kinetic 1611.93162 1630.01167 1630.28656 -17.97630 -19.33554 11.03565 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.4885896 -8.3678252 -7.9810782 2.0535565 -1.5845384 1.0813784 in kB -13.6002259 -13.4067398 -12.7871026 3.2901617 -2.5387114 1.7325599 external PRESSURE = -13.2646894 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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----------------------------------------------------------------------------------------------- -.591E+01 0.142E+01 0.732E+01 0.000E+00 -.568E-13 0.000E+00 0.592E+01 -.140E+01 -.731E+01 -.337E-03 0.421E-03 0.901E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.17543 7.66856 5.24977 0.040473 -0.510340 0.241769 3.36636 3.25543 5.40566 -1.381697 -1.045071 0.056570 4.23702 6.07046 5.11739 0.392534 1.429992 0.917961 3.18169 8.58137 3.95933 -0.034972 -0.234676 -0.080981 3.84994 8.48319 6.44280 -0.016367 -0.564311 -0.432693 1.69963 7.29474 5.71998 0.502963 -0.083158 -0.386019 2.35428 4.24028 6.08355 0.071829 1.489006 0.503032 3.13190 1.99974 6.29888 -0.396912 -1.561233 0.765031 5.45760 6.75800 4.75503 -0.140122 -0.169986 0.050290 2.76304 3.04022 3.98560 -0.361458 -0.524962 -1.259999 4.12356 5.08994 4.09891 -0.759163 1.307597 -0.638775 4.90360 3.24559 5.35580 2.082891 0.467143 0.263815 ----------------------------------------------------------------------------------- total drift: 0.017311 0.017124 0.008572 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.3831191211 eV energy without entropy= -62.3947153952 energy(sigma->0) = -62.38698455 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.627 0.896 0.454 1.976 2 0.625 1.014 0.624 2.263 3 1.055 1.822 0.037 2.914 4 1.477 3.741 0.006 5.225 5 1.477 3.737 0.006 5.220 6 1.477 3.737 0.006 5.220 7 1.474 3.764 0.006 5.244 8 1.472 3.776 0.006 5.254 9 1.495 3.638 0.010 5.143 10 1.473 3.771 0.006 5.250 11 1.496 3.649 0.011 5.157 12 1.475 3.775 0.007 5.257 -------------------------------------------------- tot 15.62 37.32 1.18 54.12 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): 180.890 User time (sec): 180.006 System time (sec): 0.884 Elapsed time (sec): 181.034 Maximum memory used (kb): 909208. Average memory used (kb): N/A Minor page faults: 169403 Major page faults: 0 Voluntary context switches: 2351