vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:44:45 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 0.315 0.762 0.529- 6 1.58 5 1.58 4 1.58 3 1.83 2 0.340 0.324 0.537- 10 1.59 8 1.59 7 1.60 12 1.60 3 0.423 0.614 0.523- 9 1.41 11 1.47 1 1.83 4 0.315 0.841 0.393- 1 1.58 5 0.386 0.839 0.647- 1 1.58 6 0.166 0.724 0.565- 1 1.58 7 0.256 0.445 0.598- 2 1.60 8 0.316 0.205 0.639- 2 1.59 9 0.548 0.668 0.487- 3 1.41 10 0.272 0.284 0.398- 2 1.59 11 0.388 0.534 0.405- 3 1.47 12 0.499 0.334 0.527- 2 1.60 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) 0.315044430 0.761693560 0.529316690 0.339869920 0.324186210 0.536635090 0.422849590 0.613795980 0.522849610 0.315358200 0.841033660 0.392560720 0.386374400 0.838883130 0.647159140 0.165978070 0.723853490 0.565042600 0.255791980 0.444962120 0.598189770 0.315746720 0.204546460 0.638792950 0.548129110 0.667894310 0.486932360 0.272428490 0.283733200 0.398296930 0.387501580 0.534433250 0.404540990 0.499331230 0.333736430 0.526953900 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) 0.31504443 0.76169356 0.52931669 0.33986992 0.32418621 0.53663509 0.42284959 0.61379598 0.52284961 0.31535820 0.84103366 0.39256072 0.38637440 0.83888313 0.64715914 0.16597807 0.72385349 0.56504260 0.25579198 0.44496212 0.59818977 0.31574672 0.20454646 0.63879295 0.54812911 0.66789431 0.48693236 0.27242849 0.28373320 0.39829693 0.38750158 0.53443325 0.40454099 0.49933123 0.33373643 0.52695390 position of ions in cartesian coordinates (Angst): 3.15044430 7.61693560 5.29316690 3.39869920 3.24186210 5.36635090 4.22849590 6.13795980 5.22849610 3.15358200 8.41033660 3.92560720 3.86374400 8.38883130 6.47159140 1.65978070 7.23853490 5.65042600 2.55791980 4.44962120 5.98189770 3.15746720 2.04546460 6.38792950 5.48129110 6.67894310 4.86932360 2.72428490 2.83733200 3.98296930 3.87501580 5.34433250 4.04540990 4.99331230 3.33736430 5.26953900 -------------------------------------------------------------------------------------------------------- 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 2273 Maximum index for augmentation-charges 4058 (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) : 0.7932736E+03 (-0.2601444E+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 = 2011.88863669 -Hartree energ DENC = -7506.33086238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74670285 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00743137 eigenvalues EBANDS = -460.85220272 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.27357447 eV energy without entropy = 793.26614310 energy(sigma->0) = 793.27109735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6929036E+03 (-0.6758714E+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 = 2011.88863669 -Hartree energ DENC = -7506.33086238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74670285 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00876110 eigenvalues EBANDS = -1153.75716217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.36994475 eV energy without entropy = 100.36118365 energy(sigma->0) = 100.36702438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 815 total energy-change (2. order) :-0.1635394E+03 (-0.1632289E+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 = 2011.88863669 -Hartree energ DENC = -7506.33086238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74670285 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00501226 eigenvalues EBANDS = -1317.29284959 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16949151 eV energy without entropy = -63.17450377 energy(sigma->0) = -63.17116226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4683558E+01 (-0.4673050E+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 = 2011.88863669 -Hartree energ DENC = -7506.33086238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74670285 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159842 eigenvalues EBANDS = -1321.98299413 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.85304990 eV energy without entropy = -67.86464831 energy(sigma->0) = -67.85691603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.5235758E-01 (-0.5218617E-01) number of electron 75.9999612 magnetization augmentation part 12.0606351 magnetization Broyden mixing: rms(total) = 0.19600E+01 rms(broyden)= 0.19555E+01 rms(prec ) = 0.22515E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7506.33086238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74670285 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1322.03534967 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.90540748 eV energy without entropy = -67.91700385 energy(sigma->0) = -67.90927294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) : 0.4642998E+01 (-0.1882129E+01) number of electron 75.9999634 magnetization augmentation part 11.2282844 magnetization Broyden mixing: rms(total) = 0.10738E+01 rms(broyden)= 0.10730E+01 rms(prec ) = 0.11251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 1.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7604.47717046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31522607 PAW double counting = 6542.93405459 -6557.65152547 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1223.01573073 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.26240919 eV energy without entropy = -63.27400552 energy(sigma->0) = -63.26627464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1532417E+00 (-0.9697944E-01) number of electron 75.9999635 magnetization augmentation part 11.2008004 magnetization Broyden mixing: rms(total) = 0.39740E+00 rms(broyden)= 0.39736E+00 rms(prec ) = 0.43153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 1.0623 1.6013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7615.66708835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14361915 PAW double counting = 7979.93924578 -7993.28755311 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1213.87012778 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.10916747 eV energy without entropy = -63.12076383 energy(sigma->0) = -63.11303293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.6430135E-02 (-0.9505308E-02) number of electron 75.9999635 magnetization augmentation part 11.2026496 magnetization Broyden mixing: rms(total) = 0.13788E+00 rms(broyden)= 0.13787E+00 rms(prec ) = 0.15478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 2.3640 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7621.81235461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57768935 PAW double counting = 8738.27079508 -8750.83007895 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1208.94152503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.10273734 eV energy without entropy = -63.11433369 energy(sigma->0) = -63.10660279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8677958E-02 (-0.1999290E-02) number of electron 75.9999635 magnetization augmentation part 11.1980307 magnetization Broyden mixing: rms(total) = 0.33087E-01 rms(broyden)= 0.33073E-01 rms(prec ) = 0.40964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 2.4076 1.5794 1.0024 1.0024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7626.86575763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91298231 PAW double counting = 9133.75690757 -9145.92199981 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.62628458 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11141530 eV energy without entropy = -63.12301165 energy(sigma->0) = -63.11528075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1168601E-02 (-0.5703367E-03) number of electron 75.9999635 magnetization augmentation part 11.1964206 magnetization Broyden mixing: rms(total) = 0.17443E-01 rms(broyden)= 0.17429E-01 rms(prec ) = 0.23135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 2.4669 1.8452 0.9447 0.9447 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7628.03785989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95786598 PAW double counting = 9102.71631120 -9114.85893710 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1203.52270093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11258390 eV energy without entropy = -63.12418025 energy(sigma->0) = -63.11644935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.7415377E-03 (-0.7822742E-04) number of electron 75.9999635 magnetization augmentation part 11.1970853 magnetization Broyden mixing: rms(total) = 0.75812E-02 rms(broyden)= 0.75775E-02 rms(prec ) = 0.13346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 2.5142 2.0852 0.9521 0.9521 1.0660 1.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7628.38624127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96552670 PAW double counting = 9083.76295470 -9095.89715994 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.19114246 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11332544 eV energy without entropy = -63.12492179 energy(sigma->0) = -63.11719089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.1022263E-02 (-0.3318579E-04) number of electron 75.9999635 magnetization augmentation part 11.1974170 magnetization Broyden mixing: rms(total) = 0.31028E-02 rms(broyden)= 0.30996E-02 rms(prec ) = 0.80349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 2.7245 2.3957 1.5024 0.9988 0.9988 0.9131 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7628.76944370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97105333 PAW double counting = 9063.93608843 -9076.07164768 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.81313492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11434770 eV energy without entropy = -63.12594405 energy(sigma->0) = -63.11821315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.9626903E-03 (-0.2025149E-04) number of electron 75.9999635 magnetization augmentation part 11.1973421 magnetization Broyden mixing: rms(total) = 0.37231E-02 rms(broyden)= 0.37221E-02 rms(prec ) = 0.58583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5454 2.9202 2.4293 1.9075 1.1386 1.1386 1.0010 0.9140 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.11857562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97634535 PAW double counting = 9055.70282404 -9067.84117159 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.46746940 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11531039 eV energy without entropy = -63.12690674 energy(sigma->0) = -63.11917584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.8953181E-03 (-0.2403703E-04) number of electron 75.9999635 magnetization augmentation part 11.1965064 magnetization Broyden mixing: rms(total) = 0.16854E-02 rms(broyden)= 0.16835E-02 rms(prec ) = 0.31070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6165 3.5056 2.4630 2.3082 1.3845 1.0358 1.0358 0.8754 0.9699 0.9699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.38493568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98100539 PAW double counting = 9062.58696842 -9074.72685183 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.20512884 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11620571 eV energy without entropy = -63.12780206 energy(sigma->0) = -63.12007116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.4136008E-03 (-0.4757495E-05) number of electron 75.9999635 magnetization augmentation part 11.1969982 magnetization Broyden mixing: rms(total) = 0.84857E-03 rms(broyden)= 0.84743E-03 rms(prec ) = 0.17459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6795 4.2553 2.6257 2.1709 1.4184 1.4184 1.0559 1.0559 0.9354 0.9295 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.44159473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97777607 PAW double counting = 9065.53063506 -9077.66701619 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.14915635 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11661931 eV energy without entropy = -63.12821566 energy(sigma->0) = -63.12048476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2586722E-03 (-0.1778495E-05) number of electron 75.9999635 magnetization augmentation part 11.1969691 magnetization Broyden mixing: rms(total) = 0.50959E-03 rms(broyden)= 0.50890E-03 rms(prec ) = 0.10631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 5.2057 2.6323 2.0881 2.0881 1.2470 1.2470 1.0752 1.0752 0.9314 0.9314 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.50252411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97773506 PAW double counting = 9065.60853989 -9077.74589888 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.08746678 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11687798 eV energy without entropy = -63.12847433 energy(sigma->0) = -63.12074343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 670 total energy-change (2. order) :-0.1708937E-03 (-0.1053997E-05) number of electron 75.9999635 magnetization augmentation part 11.1970155 magnetization Broyden mixing: rms(total) = 0.30189E-03 rms(broyden)= 0.30170E-03 rms(prec ) = 0.60578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9002 6.1977 3.0686 2.4626 2.1237 1.7185 1.1671 1.1671 1.0647 1.0647 0.9284 0.9284 0.9108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.51970316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97736458 PAW double counting = 9066.07378388 -9078.21076553 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.07046548 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11704887 eV energy without entropy = -63.12864523 energy(sigma->0) = -63.12091432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.1105312E-03 (-0.8413873E-06) number of electron 75.9999635 magnetization augmentation part 11.1969485 magnetization Broyden mixing: rms(total) = 0.22193E-03 rms(broyden)= 0.22183E-03 rms(prec ) = 0.33018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9361 6.9208 3.2486 2.5861 2.3318 1.7433 1.2549 1.2549 0.9443 0.9443 1.0050 1.0050 1.0179 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.53829308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97786046 PAW double counting = 9065.94199634 -9078.07961267 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.05184729 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11715940 eV energy without entropy = -63.12875576 energy(sigma->0) = -63.12102486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.2782694E-04 (-0.2161544E-06) number of electron 75.9999635 magnetization augmentation part 11.1969769 magnetization Broyden mixing: rms(total) = 0.11749E-03 rms(broyden)= 0.11738E-03 rms(prec ) = 0.17939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9922 7.4638 3.6980 2.6324 2.3198 1.7910 1.7910 1.1693 1.1693 1.0657 1.0657 0.9319 0.9319 0.8866 0.9747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.53409473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97755772 PAW double counting = 9065.51919691 -9077.65665452 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.05592946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11718723 eV energy without entropy = -63.12878359 energy(sigma->0) = -63.12105268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1956310E-04 (-0.1269861E-06) number of electron 75.9999635 magnetization augmentation part 11.1970005 magnetization Broyden mixing: rms(total) = 0.11060E-03 rms(broyden)= 0.11055E-03 rms(prec ) = 0.14277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9524 7.5626 3.9431 2.7024 2.2942 2.0711 1.4590 1.0915 1.0915 1.1473 1.1473 0.9102 0.9866 0.9866 0.9464 0.9464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.53076215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97733218 PAW double counting = 9065.51587603 -9077.65310315 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.05928654 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11720679 eV energy without entropy = -63.12880315 energy(sigma->0) = -63.12107225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 486 total energy-change (2. order) :-0.4877532E-05 (-0.3317148E-07) number of electron 75.9999635 magnetization augmentation part 11.1970005 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2011.88863669 -Hartree energ DENC = -7629.53321363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97751161 PAW double counting = 9065.52511755 -9077.66245824 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.05690579 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11721167 eV energy without entropy = -63.12880803 energy(sigma->0) = -63.12107712 -------------------------------------------------------------------------------------------------------- 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 -96.2253 2 -95.7928 3 -76.9680 4 -86.1603 5 -86.1864 6 -86.2212 7 -85.6440 8 -85.2545 9 -86.5717 10 -85.5032 11 -86.5253 12 -85.5302 E-fermi : -6.3870 XC(G=0): -2.1512 alpha+bet : -1.1474 k-point 1 : 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20.07864 Ewald -249.71972 3337.77131 -1076.16775 196.56661 -7.13187 -157.70589 Hartree 1632.08238 5053.30151 944.15007 99.97889 -31.63485 -137.06089 E(xc) -408.55271 -408.71070 -408.79299 0.38374 0.06491 -0.07167 Local -2457.28440 -9496.32314 -956.33070 -273.37055 55.81484 293.49778 n-local -302.96716 -309.80856 -305.70836 1.68282 4.06266 -0.29184 augment 149.48330 153.64029 150.73791 -2.81127 -2.15037 0.12537 Kinetic 1604.88063 1640.66047 1621.06031 -20.81334 -20.00263 0.87002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.9990404 -9.3901831 -10.9728663 1.6169055 -0.9773094 -0.6371347 in kB -19.2245905 -15.0447384 -17.5804776 2.5905694 -1.5658230 -1.0208028 external PRESSURE = -17.2832688 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct 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----------------------------------------------------------------------------------------------- -.254E+01 0.165E+01 0.171E+01 0.568E-13 0.000E+00 0.142E-12 0.255E+01 -.164E+01 -.170E+01 0.651E-03 0.467E-03 -.125E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15044 7.61694 5.29317 0.124707 -0.125147 -0.226236 3.39870 3.24186 5.36635 -0.063551 -0.595974 0.132504 4.22850 6.13796 5.22850 0.064003 -0.116174 -0.211949 3.15358 8.41034 3.92561 0.074550 0.085031 0.078694 3.86374 8.38883 6.47159 -0.187937 0.188887 -0.008609 1.65978 7.23853 5.65043 0.177374 -0.073570 0.050392 2.55792 4.44962 5.98190 0.094880 -0.313620 0.178142 3.15747 2.04546 6.38793 -0.029274 -0.088449 -0.027465 5.48129 6.67894 4.86932 0.163199 0.170069 -0.105235 2.72428 2.83733 3.98297 0.296807 0.080432 0.126509 3.87502 5.34433 4.04541 -0.044878 0.633112 -0.016188 4.99331 3.33736 5.26954 -0.669882 0.155402 0.029441 ----------------------------------------------------------------------------------- total drift: 0.017868 0.007204 0.003981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.1172116724 eV energy without entropy= -63.1288080264 energy(sigma->0) = -63.12107712 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.940 0.488 2.062 2 0.607 0.930 0.532 2.069 3 1.063 1.835 0.038 2.935 4 1.476 3.744 0.006 5.227 5 1.476 3.745 0.006 5.228 6 1.477 3.744 0.006 5.227 7 1.475 3.753 0.006 5.234 8 1.473 3.753 0.006 5.233 9 1.494 3.646 0.012 5.152 10 1.474 3.748 0.006 5.228 11 1.494 3.643 0.009 5.146 12 1.475 3.742 0.006 5.224 -------------------------------------------------- tot 15.62 37.22 1.12 53.96 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): 180.192 User time (sec): 179.328 System time (sec): 0.864 Elapsed time (sec): 180.413 Maximum memory used (kb): 911760. Average memory used (kb): N/A Minor page faults: 174193 Major page faults: 0 Voluntary context switches: 3806