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 01:56:19 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 0.530- 6 1.58 4 1.58 5 1.58 3 1.83 2 0.340 0.323 0.537- 10 1.59 8 1.59 12 1.59 7 1.60 3 0.423 0.613 0.522- 9 1.42 11 1.46 1 1.83 4 0.315 0.841 0.393- 1 1.58 5 0.385 0.841 0.648- 1 1.58 6 0.166 0.724 0.565- 1 1.58 7 0.256 0.444 0.598- 2 1.60 8 0.316 0.205 0.640- 2 1.59 9 0.549 0.668 0.487- 3 1.42 10 0.273 0.282 0.399- 2 1.59 11 0.387 0.537 0.404- 3 1.46 12 0.499 0.333 0.524- 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) 0.315366850 0.761800000 0.529630660 0.340498660 0.323278430 0.536528050 0.422843500 0.613263000 0.522440950 0.315462650 0.840535090 0.392836570 0.384605040 0.840819840 0.647924620 0.166405950 0.723779320 0.565071380 0.256194140 0.444425430 0.598467200 0.315804950 0.204855580 0.639615880 0.548537150 0.668116290 0.487286890 0.273205890 0.281712670 0.399143060 0.386741110 0.536765870 0.404013060 0.498737850 0.333400270 0.524312420 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) 0.31536685 0.76180000 0.52963066 0.34049866 0.32327843 0.53652805 0.42284350 0.61326300 0.52244095 0.31546265 0.84053509 0.39283657 0.38460504 0.84081984 0.64792462 0.16640595 0.72377932 0.56507138 0.25619414 0.44442543 0.59846720 0.31580495 0.20485558 0.63961588 0.54853715 0.66811629 0.48728689 0.27320589 0.28171267 0.39914306 0.38674111 0.53676587 0.40401306 0.49873785 0.33340027 0.52431242 position of ions in cartesian coordinates (Angst): 3.15366850 7.61800000 5.29630660 3.40498660 3.23278430 5.36528050 4.22843500 6.13263000 5.22440950 3.15462650 8.40535090 3.92836570 3.84605040 8.40819840 6.47924620 1.66405950 7.23779320 5.65071380 2.56194140 4.44425430 5.98467200 3.15804950 2.04855580 6.39615880 5.48537150 6.68116290 4.87286890 2.73205890 2.81712670 3.99143060 3.86741110 5.36765870 4.04013060 4.98737850 3.33400270 5.24312420 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 4065 (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) : 0.7934772E+03 (-0.2602083E+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 = 2012.05835860 -Hartree energ DENC = -7505.67465932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.78009989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00786506 eigenvalues EBANDS = -461.50833502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.47719786 eV energy without entropy = 793.46933280 energy(sigma->0) = 793.47457618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6924413E+03 (-0.6750451E+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 = 2012.05835860 -Hartree energ DENC = -7505.67465932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.78009989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01058464 eigenvalues EBANDS = -1153.95234522 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.03590724 eV energy without entropy = 101.02532259 energy(sigma->0) = 101.03237902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 815 total energy-change (2. order) :-0.1641543E+03 (-0.1638413E+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 = 2012.05835860 -Hartree energ DENC = -7505.67465932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.78009989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00409157 eigenvalues EBANDS = -1318.10011276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11835337 eV energy without entropy = -63.12244494 energy(sigma->0) = -63.11971723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4759616E+01 (-0.4750293E+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 = 2012.05835860 -Hartree energ DENC = -7505.67465932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.78009989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159845 eigenvalues EBANDS = -1322.86723564 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.87796937 eV energy without entropy = -67.88956782 energy(sigma->0) = -67.88183552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5349827E-01 (-0.5331019E-01) number of electron 75.9999711 magnetization augmentation part 12.0631993 magnetization Broyden mixing: rms(total) = 0.19668E+01 rms(broyden)= 0.19623E+01 rms(prec ) = 0.22573E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7505.67465932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.78009989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1322.92073185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.93146764 eV energy without entropy = -67.94306403 energy(sigma->0) = -67.93533311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) : 0.4641971E+01 (-0.1882179E+01) number of electron 75.9999726 magnetization augmentation part 11.2322829 magnetization Broyden mixing: rms(total) = 0.10781E+01 rms(broyden)= 0.10774E+01 rms(prec ) = 0.11292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 1.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7603.97829575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35755720 PAW double counting = 6552.75243979 -6567.47883451 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1223.74482206 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28949659 eV energy without entropy = -63.30109295 energy(sigma->0) = -63.29336204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1528091E+00 (-0.9704284E-01) number of electron 75.9999728 magnetization augmentation part 11.2025528 magnetization Broyden mixing: rms(total) = 0.39743E+00 rms(broyden)= 0.39740E+00 rms(prec ) = 0.43122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 1.0649 1.6016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7615.42043350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20196068 PAW double counting = 8009.45539820 -8022.81857078 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1214.35750083 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.13668748 eV energy without entropy = -63.14828385 energy(sigma->0) = -63.14055294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.5895055E-02 (-0.9439536E-02) number of electron 75.9999728 magnetization augmentation part 11.2064724 magnetization Broyden mixing: rms(total) = 0.13778E+00 rms(broyden)= 0.13777E+00 rms(prec ) = 0.15452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 2.3745 1.0859 1.0859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7621.47079917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62969871 PAW double counting = 8774.29476919 -8786.86572868 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1209.52119122 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.13079242 eV energy without entropy = -63.14238879 energy(sigma->0) = -63.13465788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.8900743E-02 (-0.2052816E-02) number of electron 75.9999728 magnetization augmentation part 11.2007378 magnetization Broyden mixing: rms(total) = 0.33119E-01 rms(broyden)= 0.33105E-01 rms(prec ) = 0.40625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 2.4074 1.5514 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7626.69580653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97595008 PAW double counting = 9178.17041316 -9190.35424595 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1205.03846268 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.13969317 eV energy without entropy = -63.15128954 energy(sigma->0) = -63.14355862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1198154E-02 (-0.5456042E-03) number of electron 75.9999728 magnetization augmentation part 11.1996035 magnetization Broyden mixing: rms(total) = 0.17573E-01 rms(broyden)= 0.17559E-01 rms(prec ) = 0.22952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 2.4666 1.8264 0.9424 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7627.76448071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01461732 PAW double counting = 9145.13926361 -9157.30175043 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1204.03099988 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14089132 eV energy without entropy = -63.15248770 energy(sigma->0) = -63.14475678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8075234E-03 (-0.7455228E-04) number of electron 75.9999728 magnetization augmentation part 11.2001137 magnetization Broyden mixing: rms(total) = 0.76937E-02 rms(broyden)= 0.76907E-02 rms(prec ) = 0.13070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 2.5198 2.0695 1.0841 1.0841 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7628.14364348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02386554 PAW double counting = 9126.04520650 -9138.19920288 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.67038327 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14169884 eV energy without entropy = -63.15329522 energy(sigma->0) = -63.14556430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1069037E-02 (-0.3376943E-04) number of electron 75.9999728 magnetization augmentation part 11.2004935 magnetization Broyden mixing: rms(total) = 0.30977E-02 rms(broyden)= 0.30942E-02 rms(prec ) = 0.77326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 2.7310 2.4027 1.5055 0.9983 0.9983 0.9190 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7628.52996102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02932564 PAW double counting = 9105.86915738 -9118.02403470 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.28971394 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14276788 eV energy without entropy = -63.15436426 energy(sigma->0) = -63.14663334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.9678262E-03 (-0.1959748E-04) number of electron 75.9999728 magnetization augmentation part 11.2004028 magnetization Broyden mixing: rms(total) = 0.35926E-02 rms(broyden)= 0.35916E-02 rms(prec ) = 0.55795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.9323 2.4238 1.9088 1.1512 1.1512 1.0133 0.9110 0.9110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7628.88436081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03461926 PAW double counting = 9097.25554139 -9109.41330559 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.93868872 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14373571 eV energy without entropy = -63.15533208 energy(sigma->0) = -63.14760117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) :-0.8289877E-03 (-0.2070216E-04) number of electron 75.9999728 magnetization augmentation part 11.1995951 magnetization Broyden mixing: rms(total) = 0.16684E-02 rms(broyden)= 0.16667E-02 rms(prec ) = 0.30255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6100 3.4681 2.4693 2.2782 1.3657 0.8868 1.0414 1.0414 0.9695 0.9695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.15059179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03941795 PAW double counting = 9104.16996516 -9116.32891135 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.67690342 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14456470 eV energy without entropy = -63.15616107 energy(sigma->0) = -63.14843015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.3891125E-03 (-0.4406832E-05) number of electron 75.9999728 magnetization augmentation part 11.2001040 magnetization Broyden mixing: rms(total) = 0.73507E-03 rms(broyden)= 0.73375E-03 rms(prec ) = 0.16247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6825 4.2517 2.6419 2.1780 1.4165 1.4165 1.0531 1.0531 0.9379 0.9380 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.21037611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03612968 PAW double counting = 9106.99988233 -9119.15535498 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.61769349 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14495381 eV energy without entropy = -63.15655018 energy(sigma->0) = -63.14881927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2457653E-03 (-0.1626147E-05) number of electron 75.9999728 magnetization augmentation part 11.2000589 magnetization Broyden mixing: rms(total) = 0.49071E-03 rms(broyden)= 0.49019E-03 rms(prec ) = 0.10043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7734 5.1840 2.6426 2.2469 1.9569 1.2690 1.2690 1.0770 1.0770 0.9394 0.9394 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.27963216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03629765 PAW double counting = 9107.32890973 -9119.48546980 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.54776376 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14519957 eV energy without entropy = -63.15679595 energy(sigma->0) = -63.14906503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.1612515E-03 (-0.1025017E-05) number of electron 75.9999728 magnetization augmentation part 11.2000725 magnetization Broyden mixing: rms(total) = 0.29358E-03 rms(broyden)= 0.29340E-03 rms(prec ) = 0.56962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9070 6.3156 3.0682 2.4719 2.1070 1.7085 1.1411 1.1411 1.0749 1.0749 0.9312 0.9312 0.9185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.30174896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03620977 PAW double counting = 9107.77975825 -9119.93610743 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.52593121 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14536082 eV energy without entropy = -63.15695720 energy(sigma->0) = -63.14922628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.1003534E-03 (-0.7363437E-06) number of electron 75.9999728 magnetization augmentation part 11.2000197 magnetization Broyden mixing: rms(total) = 0.20863E-03 rms(broyden)= 0.20855E-03 rms(prec ) = 0.31673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9392 6.8867 3.2752 2.5590 2.3479 1.7476 1.2694 1.2694 0.9487 0.9487 1.0067 1.0067 1.0102 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.31906641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03655897 PAW double counting = 9107.54408531 -9119.70098913 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.50850869 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14546118 eV energy without entropy = -63.15705755 energy(sigma->0) = -63.14932664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2876422E-04 (-0.2233813E-06) number of electron 75.9999728 magnetization augmentation part 11.2000512 magnetization Broyden mixing: rms(total) = 0.12182E-03 rms(broyden)= 0.12171E-03 rms(prec ) = 0.17903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9766 7.3781 3.6503 2.6606 2.3475 1.7413 1.7413 1.1390 1.1390 1.0810 1.0810 0.9340 0.9340 0.9568 0.8882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.31450046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03622274 PAW double counting = 9107.10900915 -9119.26574566 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.51293448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14548994 eV energy without entropy = -63.15708632 energy(sigma->0) = -63.14935540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1659423E-04 (-0.1110214E-06) number of electron 75.9999728 magnetization augmentation part 11.2000676 magnetization Broyden mixing: rms(total) = 0.10865E-03 rms(broyden)= 0.10861E-03 rms(prec ) = 0.13935E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9341 7.4157 3.8966 2.6872 2.3236 2.0043 1.3720 1.1778 1.1778 0.9227 0.9552 0.9552 0.9828 0.9828 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.31265862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03607290 PAW double counting = 9107.11698812 -9119.27353240 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.51483529 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14550654 eV energy without entropy = -63.15710291 energy(sigma->0) = -63.14937200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4780512E-05 (-0.3204523E-07) number of electron 75.9999728 magnetization augmentation part 11.2000676 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2012.05835860 -Hartree energ DENC = -7629.31495128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03622937 PAW double counting = 9107.15198002 -9119.30861635 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1202.51261184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14551132 eV energy without entropy = -63.15710769 energy(sigma->0) = -63.14937678 -------------------------------------------------------------------------------------------------------- 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 -96.2016 2 -95.7830 3 -76.9574 4 -86.1591 5 -86.1500 6 -86.1904 7 -85.6052 8 -85.2692 9 -86.5146 10 -85.5372 11 -86.5836 12 -85.6199 E-fermi : -6.3645 XC(G=0): -2.1509 alpha+bet : -1.1474 k-point 1 : 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20.07864 Ewald -263.47723 3340.05849 -1064.52773 196.39578 -1.12386 -164.25135 Hartree 1620.99926 5058.33131 949.98484 98.09866 -29.45431 -142.36661 E(xc) -408.63590 -408.78565 -408.85098 0.37908 0.08202 -0.06131 Local -2432.60357 -9504.35442 -972.85295 -270.93333 47.84578 305.61456 n-local -302.79847 -309.96003 -305.54200 1.84442 3.94253 -0.44829 augment 149.50857 153.71412 150.66280 -2.85457 -2.16657 0.13177 Kinetic 1605.44847 1641.45175 1620.54312 -21.11820 -20.24402 0.99274 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4802339 -9.4657943 -10.5042695 1.8118335 -1.1184314 -0.3885008 in kB -18.3933704 -15.1658810 -16.8297025 2.9028786 -1.7919254 -0.6224471 external PRESSURE = -16.7963180 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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----------------------------------------------------------------------------------------------- -.409E+01 0.868E+00 -.268E+00 0.000E+00 0.000E+00 0.355E-13 0.410E+01 -.868E+00 0.268E+00 0.685E-03 0.352E-03 -.118E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15367 7.61800 5.29631 0.181366 -0.115206 -0.049937 3.40499 3.23278 5.36528 -0.409533 -0.437352 0.346668 4.22843 6.13263 5.22441 0.084012 0.114439 -0.012776 3.15463 8.40535 3.92837 0.095745 0.135429 -0.013619 3.84605 8.40820 6.47925 -0.185633 0.083376 -0.111939 1.66406 7.23779 5.65071 0.116949 -0.104771 0.059284 2.56194 4.44425 5.98467 0.199100 -0.412773 0.063414 3.15805 2.04856 6.39616 0.023647 -0.150234 0.022548 5.48537 6.68116 4.87287 0.134166 0.148798 -0.111280 2.73206 2.81713 3.99143 0.181843 0.067877 -0.058885 3.86741 5.36766 4.04013 -0.058065 0.493110 -0.189248 4.98738 3.33400 5.24312 -0.363596 0.177307 0.055771 ----------------------------------------------------------------------------------- total drift: 0.005789 0.000764 -0.001394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.1455113172 eV energy without entropy= -63.1571076929 energy(sigma->0) = -63.14937678 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.939 0.488 2.062 2 0.609 0.937 0.539 2.084 3 1.062 1.836 0.038 2.937 4 1.476 3.746 0.006 5.228 5 1.476 3.744 0.006 5.227 6 1.476 3.745 0.006 5.228 7 1.475 3.751 0.006 5.232 8 1.473 3.754 0.006 5.234 9 1.494 3.646 0.011 5.151 10 1.474 3.751 0.006 5.231 11 1.494 3.646 0.009 5.149 12 1.475 3.746 0.006 5.227 -------------------------------------------------- tot 15.62 37.24 1.13 53.99 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 181.345 User time (sec): 179.814 System time (sec): 1.531 Elapsed time (sec): 181.702 Maximum memory used (kb): 907376. Average memory used (kb): N/A Minor page faults: 166011 Major page faults: 0 Voluntary context switches: 4755