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 01:20:01 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 0.314 0.761 0.528- 6 1.58 4 1.58 5 1.58 3 1.83 2 0.339 0.325 0.536- 12 1.59 10 1.59 8 1.59 7 1.60 3 0.423 0.613 0.523- 9 1.41 11 1.47 1 1.83 4 0.316 0.843 0.393- 1 1.58 5 0.388 0.837 0.646- 1 1.58 6 0.166 0.725 0.566- 1 1.58 7 0.254 0.444 0.598- 2 1.60 8 0.316 0.204 0.637- 2 1.59 9 0.547 0.668 0.486- 3 1.41 10 0.272 0.289 0.397- 2 1.59 11 0.391 0.530 0.406- 3 1.47 12 0.498 0.334 0.531- 2 1.59 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) 0.314374170 0.761162540 0.527724300 0.339442160 0.324733810 0.536122730 0.422977580 0.613390160 0.522663640 0.315587340 0.843191710 0.392609600 0.388470940 0.836732050 0.645692900 0.165752240 0.724515690 0.565870760 0.253917470 0.444206430 0.598439120 0.316475450 0.204184630 0.637486520 0.547349930 0.668236830 0.485665820 0.271749450 0.288530240 0.397311890 0.390605030 0.530163320 0.406384450 0.497701950 0.333704390 0.531299020 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) 0.31437417 0.76116254 0.52772430 0.33944216 0.32473381 0.53612273 0.42297758 0.61339016 0.52266364 0.31558734 0.84319171 0.39260960 0.38847094 0.83673205 0.64569290 0.16575224 0.72451569 0.56587076 0.25391747 0.44420643 0.59843912 0.31647545 0.20418463 0.63748652 0.54734993 0.66823683 0.48566582 0.27174945 0.28853024 0.39731189 0.39060503 0.53016332 0.40638445 0.49770195 0.33370439 0.53129902 position of ions in cartesian coordinates (Angst): 3.14374170 7.61162540 5.27724300 3.39442160 3.24733810 5.36122730 4.22977580 6.13390160 5.22663640 3.15587340 8.43191710 3.92609600 3.88470940 8.36732050 6.45692900 1.65752240 7.24515690 5.65870760 2.53917470 4.44206430 5.98439120 3.16475450 2.04184630 6.37486520 5.47349930 6.68236830 4.85665820 2.71749450 2.88530240 3.97311890 3.90605030 5.30163320 4.06384450 4.97701950 3.33704390 5.31299020 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2271 Maximum index for augmentation-charges 4061 (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 : 920 total energy-change (2. order) : 0.7942086E+03 (-0.2601771E+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 = 2028.22091841 -Hartree energ DENC = -7521.60199758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.81158018 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01037350 eigenvalues EBANDS = -461.04612824 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.20861493 eV energy without entropy = 794.19824143 energy(sigma->0) = 794.20515710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6933726E+03 (-0.6761035E+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 = 2028.22091841 -Hartree energ DENC = -7521.60199758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.81158018 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00882874 eigenvalues EBANDS = -1154.41720870 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.83598972 eV energy without entropy = 100.82716097 energy(sigma->0) = 100.83304680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) :-0.1639417E+03 (-0.1635904E+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 = 2028.22091841 -Hartree energ DENC = -7521.60199758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.81158018 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00684945 eigenvalues EBANDS = -1318.35694188 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.10572276 eV energy without entropy = -63.11257221 energy(sigma->0) = -63.10800591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4722250E+01 (-0.4707859E+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 = 2028.22091841 -Hartree energ DENC = -7521.60199758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.81158018 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163853 eigenvalues EBANDS = -1323.08398068 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.82797248 eV energy without entropy = -67.83961101 energy(sigma->0) = -67.83185199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.5967760E-01 (-0.5945386E-01) number of electron 75.9999730 magnetization augmentation part 12.0649683 magnetization Broyden mixing: rms(total) = 0.19677E+01 rms(broyden)= 0.19633E+01 rms(prec ) = 0.22588E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7521.60199758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.81158018 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1323.14361612 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.88765009 eV energy without entropy = -67.89924645 energy(sigma->0) = -67.89151554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.4660504E+01 (-0.1881809E+01) number of electron 75.9999751 magnetization augmentation part 11.2339186 magnetization Broyden mixing: rms(total) = 0.10777E+01 rms(broyden)= 0.10770E+01 rms(prec ) = 0.11291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7619.92248167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38771040 PAW double counting = 6553.44033924 -6568.17207969 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1223.92565276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.22714594 eV energy without entropy = -63.23874228 energy(sigma->0) = -63.23101139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 931 total energy-change (2. order) : 0.1529651E+00 (-0.9936984E-01) number of electron 75.9999751 magnetization augmentation part 11.2035742 magnetization Broyden mixing: rms(total) = 0.39732E+00 rms(broyden)= 0.39729E+00 rms(prec ) = 0.43150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 1.0670 1.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7631.44626275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23400971 PAW double counting = 8010.87261040 -8024.24154551 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1214.45801124 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07418085 eV energy without entropy = -63.08577720 energy(sigma->0) = -63.07804630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7591149E-02 (-0.9586453E-02) number of electron 75.9999751 magnetization augmentation part 11.2078607 magnetization Broyden mixing: rms(total) = 0.13845E+00 rms(broyden)= 0.13844E+00 rms(prec ) = 0.15570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 2.3700 1.0841 1.0841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7637.45593626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65629890 PAW double counting = 8771.77205500 -8784.35014637 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1209.65387952 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.06658970 eV energy without entropy = -63.07818605 energy(sigma->0) = -63.07045515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8144979E-02 (-0.2104949E-02) number of electron 75.9999751 magnetization augmentation part 11.2021422 magnetization Broyden mixing: rms(total) = 0.33225E-01 rms(broyden)= 0.33211E-01 rms(prec ) = 0.41606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 2.4051 1.5743 1.0039 1.0039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7642.69730657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00226465 PAW double counting = 9177.16856446 -9189.35968464 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1205.15359112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07473468 eV energy without entropy = -63.08633103 energy(sigma->0) = -63.07860013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1010174E-02 (-0.6435690E-03) number of electron 75.9999751 magnetization augmentation part 11.2005664 magnetization Broyden mixing: rms(total) = 0.17368E-01 rms(broyden)= 0.17352E-01 rms(prec ) = 0.23585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 2.4610 1.8157 0.9456 0.9456 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7643.86100409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04531696 PAW double counting = 9144.54225146 -9156.71097367 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.05635407 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07574485 eV energy without entropy = -63.08734120 energy(sigma->0) = -63.07961030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.6701387E-03 (-0.8491665E-04) number of electron 75.9999751 magnetization augmentation part 11.2013707 magnetization Broyden mixing: rms(total) = 0.78929E-02 rms(broyden)= 0.78892E-02 rms(prec ) = 0.14114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 2.5098 2.0565 0.9548 0.9548 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7644.20296563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05247023 PAW double counting = 9127.20984215 -9139.36916171 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.73161858 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07641499 eV energy without entropy = -63.08801134 energy(sigma->0) = -63.08028044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.1018084E-02 (-0.3892167E-04) number of electron 75.9999751 magnetization augmentation part 11.2017186 magnetization Broyden mixing: rms(total) = 0.32402E-02 rms(broyden)= 0.32367E-02 rms(prec ) = 0.85547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 2.7160 2.3980 1.4657 1.0000 1.0000 0.9097 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7644.61779579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05882868 PAW double counting = 9107.19324327 -9119.35349728 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.32323051 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07743308 eV energy without entropy = -63.08902942 energy(sigma->0) = -63.08129853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.9816592E-03 (-0.2245027E-04) number of electron 75.9999751 magnetization augmentation part 11.2016464 magnetization Broyden mixing: rms(total) = 0.39476E-02 rms(broyden)= 0.39465E-02 rms(prec ) = 0.62682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 3.0048 2.4337 1.9013 1.1481 1.1481 1.0058 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7644.97830774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06387641 PAW double counting = 9098.15872002 -9110.32180523 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.96591675 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07841474 eV energy without entropy = -63.09001108 energy(sigma->0) = -63.08228019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.1013205E-02 (-0.3050431E-04) number of electron 75.9999751 magnetization augmentation part 11.2007367 magnetization Broyden mixing: rms(total) = 0.19378E-02 rms(broyden)= 0.19356E-02 rms(prec ) = 0.33733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6122 3.4372 2.3758 2.3758 1.3768 0.8997 1.0371 1.0371 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.27017606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06880170 PAW double counting = 9105.39964905 -9117.56433931 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.67838187 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07942794 eV energy without entropy = -63.09102429 energy(sigma->0) = -63.08329339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.4583536E-03 (-0.6341192E-05) number of electron 75.9999751 magnetization augmentation part 11.2013420 magnetization Broyden mixing: rms(total) = 0.87483E-03 rms(broyden)= 0.87326E-03 rms(prec ) = 0.18017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6580 4.2310 2.5962 2.2090 1.3053 1.3053 1.0756 1.0756 0.9652 0.9084 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.31168053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06477146 PAW double counting = 9108.57821206 -9120.73892217 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.63728567 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.07988629 eV energy without entropy = -63.09148264 energy(sigma->0) = -63.08375174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.2451565E-03 (-0.1798156E-05) number of electron 75.9999751 magnetization augmentation part 11.2012614 magnetization Broyden mixing: rms(total) = 0.58131E-03 rms(broyden)= 0.58080E-03 rms(prec ) = 0.11812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7573 5.1680 2.6449 2.2612 1.8204 1.2061 1.2061 1.1145 1.1145 0.9217 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.37671289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06518166 PAW double counting = 9108.70872756 -9120.87081856 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.57152777 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.08013145 eV energy without entropy = -63.09172780 energy(sigma->0) = -63.08399690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 670 total energy-change (2. order) :-0.1901807E-03 (-0.1120302E-05) number of electron 75.9999751 magnetization augmentation part 11.2013054 magnetization Broyden mixing: rms(total) = 0.33401E-03 rms(broyden)= 0.33386E-03 rms(prec ) = 0.67011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 6.3758 2.9556 2.3950 2.2509 1.5705 1.1172 1.1172 1.1019 1.1019 0.9290 0.9290 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.39219305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06461736 PAW double counting = 9109.29494624 -9121.45673703 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.55597370 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.08032163 eV energy without entropy = -63.09191798 energy(sigma->0) = -63.08418708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.1256662E-03 (-0.9634479E-06) number of electron 75.9999751 magnetization augmentation part 11.2012356 magnetization Broyden mixing: rms(total) = 0.25332E-03 rms(broyden)= 0.25316E-03 rms(prec ) = 0.37844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 6.8924 3.2776 2.5768 2.3613 1.7189 1.2710 1.2710 1.0332 1.0332 0.9381 0.9381 1.0482 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.41279953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06514283 PAW double counting = 9109.08757530 -9121.25011738 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.53526706 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.08044730 eV energy without entropy = -63.09204365 energy(sigma->0) = -63.08431275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3556195E-04 (-0.2861309E-06) number of electron 75.9999751 magnetization augmentation part 11.2012516 magnetization Broyden mixing: rms(total) = 0.13212E-03 rms(broyden)= 0.13197E-03 rms(prec ) = 0.19444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9576 7.2775 3.6042 2.6107 2.1762 1.8287 1.7314 1.1698 1.1698 1.0654 1.0654 0.9346 0.9346 0.8975 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.40970999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06495711 PAW double counting = 9108.74321908 -9120.90571203 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.53825557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.08048286 eV energy without entropy = -63.09207921 energy(sigma->0) = -63.08434831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.1519819E-04 (-0.1147559E-06) number of electron 75.9999751 magnetization augmentation part 11.2012651 magnetization Broyden mixing: rms(total) = 0.12808E-03 rms(broyden)= 0.12804E-03 rms(prec ) = 0.16636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 7.4241 3.8149 2.6326 2.1679 2.0902 1.1907 1.1907 0.9390 0.9390 0.9259 1.0557 1.0557 1.1962 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.40646250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06475955 PAW double counting = 9108.76716616 -9120.92942952 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.54155030 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.08049806 eV energy without entropy = -63.09209441 energy(sigma->0) = -63.08436351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.6902878E-05 (-0.5320376E-07) number of electron 75.9999751 magnetization augmentation part 11.2012651 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2028.22091841 -Hartree energ DENC = -7645.40851418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06489571 PAW double counting = 9108.71602993 -9120.87836670 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.53956827 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.08050496 eV energy without entropy = -63.09210131 energy(sigma->0) = -63.08437041 -------------------------------------------------------------------------------------------------------- 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 -96.2488 2 -95.7306 3 -77.0002 4 -86.2083 5 -86.1030 6 -86.2697 7 -85.5714 8 -85.1894 9 -86.5930 10 -85.5324 11 -86.5743 12 -85.5608 E-fermi : -6.4022 XC(G=0): -2.1471 alpha+bet : -1.1474 k-point 1 : 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20.07864 Ewald -232.57906 3351.22667 -1090.43150 203.44770 -22.22772 -157.88808 Hartree 1644.61961 5063.77705 937.00952 107.65810 -37.93645 -137.11731 E(xc) -408.66444 -408.76336 -408.89469 0.38238 0.05900 -0.08553 Local -2486.94966 -9518.95146 -936.04209 -288.22797 76.62486 293.07316 n-local -302.67511 -309.72404 -305.97811 1.57636 3.79732 -0.25825 augment 149.53815 153.48799 150.87247 -2.74664 -2.06301 0.19602 Kinetic 1605.54259 1639.65115 1622.57945 -20.24002 -19.04427 1.28678 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0892740 -9.2173563 -10.8063160 1.8499068 -0.7902587 -0.7932023 in kB -17.7669834 -14.7678393 -17.3136346 2.9638787 -1.2661345 -1.2708508 external PRESSURE = -16.6161524 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 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----------------------------------------------------------------------------------------------- 0.730E+00 0.366E+01 0.456E+01 0.114E-12 0.284E-13 0.171E-12 -.712E+00 -.364E+01 -.454E+01 0.116E-02 -.341E-04 -.173E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.14374 7.61163 5.27724 0.359525 -0.030403 0.032866 3.39442 3.24734 5.36123 -0.434687 -0.492754 0.412657 4.22978 6.13390 5.22664 0.019766 -0.112799 -0.229111 3.15587 8.43192 3.92610 0.023837 0.017427 0.050377 3.88471 8.36732 6.45693 -0.302802 0.130713 -0.116755 1.65752 7.24516 5.65871 0.143382 -0.079659 -0.014105 2.53917 4.44206 5.98439 0.110137 -0.250280 0.213089 3.16475 2.04185 6.37487 -0.162921 -0.161955 -0.064927 5.47350 6.68237 4.85666 0.239710 0.193875 -0.094246 2.71749 2.88530 3.97312 0.272948 -0.086390 -0.020350 3.90605 5.30163 4.06384 -0.131898 0.673358 -0.075422 4.97702 3.33704 5.31299 -0.136996 0.198867 -0.094073 ----------------------------------------------------------------------------------- total drift: 0.019198 0.014637 0.017622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.0805049609 eV energy without entropy= -63.0921013092 energy(sigma->0) = -63.08437041 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.634 0.936 0.485 2.055 2 0.609 0.940 0.542 2.091 3 1.063 1.835 0.038 2.935 4 1.476 3.744 0.006 5.226 5 1.476 3.744 0.006 5.226 6 1.477 3.744 0.006 5.227 7 1.474 3.754 0.006 5.234 8 1.473 3.754 0.006 5.233 9 1.494 3.648 0.012 5.153 10 1.474 3.750 0.006 5.231 11 1.494 3.644 0.009 5.148 12 1.475 3.749 0.006 5.230 -------------------------------------------------- tot 15.62 37.24 1.13 53.99 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 180.421 User time (sec): 179.525 System time (sec): 0.896 Elapsed time (sec): 180.742 Maximum memory used (kb): 907076. Average memory used (kb): N/A Minor page faults: 166474 Major page faults: 0 Voluntary context switches: 3760