vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:45:32 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 0.317 0.767 0.525- 4 1.58 6 1.59 5 1.59 3 1.92 2 0.337 0.326 0.540- 12 1.54 10 1.56 8 1.57 7 1.58 3 0.424 0.607 0.512- 11 1.42 9 1.44 1 1.92 4 0.318 0.858 0.396- 1 1.58 5 0.385 0.848 0.644- 1 1.59 6 0.170 0.729 0.572- 1 1.59 7 0.235 0.425 0.609- 2 1.58 8 0.313 0.199 0.630- 2 1.57 9 0.546 0.676 0.476- 3 1.44 10 0.276 0.304 0.398- 2 1.56 11 0.412 0.509 0.410- 3 1.42 12 0.491 0.325 0.536- 2 1.54 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.317447620 0.766854460 0.524955740 0.337155420 0.325596570 0.540120380 0.423942150 0.607084630 0.511754480 0.318148300 0.858050890 0.395949340 0.385007590 0.848177140 0.644235120 0.169993550 0.729468600 0.571963190 0.234949530 0.424798380 0.608705230 0.313098820 0.199323030 0.630387980 0.545552810 0.675672050 0.475646400 0.276081770 0.303949690 0.398112580 0.412254560 0.509093700 0.409869850 0.490771590 0.324682640 0.535570460 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) 0.31744762 0.76685446 0.52495574 0.33715542 0.32559657 0.54012038 0.42394215 0.60708463 0.51175448 0.31814830 0.85805089 0.39594934 0.38500759 0.84817714 0.64423512 0.16999355 0.72946860 0.57196319 0.23494953 0.42479838 0.60870523 0.31309882 0.19932303 0.63038798 0.54555281 0.67567205 0.47564640 0.27608177 0.30394969 0.39811258 0.41225456 0.50909370 0.40986985 0.49077159 0.32468264 0.53557046 position of ions in cartesian coordinates (Angst): 3.17447620 7.66854460 5.24955740 3.37155420 3.25596570 5.40120380 4.23942150 6.07084630 5.11754480 3.18148300 8.58050890 3.95949340 3.85007590 8.48177140 6.44235120 1.69993550 7.29468600 5.71963190 2.34949530 4.24798380 6.08705230 3.13098820 1.99323030 6.30387980 5.45552810 6.75672050 4.75646400 2.76081770 3.03949690 3.98112580 4.12254560 5.09093700 4.09869850 4.90771590 3.24682640 5.35570460 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2279 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 : 912 total energy-change (2. order) : 0.8023507E+03 (-0.2597374E+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 = 1988.08983340 -Hartree energ DENC = -7477.53664315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.92684117 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02042875 eigenvalues EBANDS = -456.96359560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.35073322 eV energy without entropy = 802.33030447 energy(sigma->0) = 802.34392364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6995917E+03 (-0.6825537E+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 = 1988.08983340 -Hartree energ DENC = -7477.53664315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.92684117 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00360775 eigenvalues EBANDS = -1156.53849705 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.75901077 eV energy without entropy = 102.75540302 energy(sigma->0) = 102.75780819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.1652477E+03 (-0.1647840E+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 = 1988.08983340 -Hartree energ DENC = -7477.53664315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.92684117 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01367510 eigenvalues EBANDS = -1321.79623122 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.48865605 eV energy without entropy = -62.50233114 energy(sigma->0) = -62.49321441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4950645E+01 (-0.4928710E+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 = 1988.08983340 -Hartree energ DENC = -7477.53664315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.92684117 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1326.74479720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.43930063 eV energy without entropy = -67.45089713 energy(sigma->0) = -67.44316613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.5307050E-01 (-0.5293921E-01) number of electron 75.9999960 magnetization augmentation part 12.0917285 magnetization Broyden mixing: rms(total) = 0.20181E+01 rms(broyden)= 0.20140E+01 rms(prec ) = 0.23135E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7477.53664315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.92684117 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1326.79786750 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.49237113 eV energy without entropy = -67.50396742 energy(sigma->0) = -67.49623656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.4880171E+01 (-0.1909380E+01) number of electron 75.9999962 magnetization augmentation part 11.2549591 magnetization Broyden mixing: rms(total) = 0.10983E+01 rms(broyden)= 0.10975E+01 rms(prec ) = 0.11520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 1.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7577.26254018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58040002 PAW double counting = 6606.12586919 -6620.94639211 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1225.94347011 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.61219974 eV energy without entropy = -62.62379601 energy(sigma->0) = -62.61606516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1870637E+00 (-0.1114979E+00) number of electron 75.9999962 magnetization augmentation part 11.2202316 magnetization Broyden mixing: rms(total) = 0.40212E+00 rms(broyden)= 0.40208E+00 rms(prec ) = 0.43751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 1.0694 1.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7589.38994612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46425493 PAW double counting = 8147.53954574 -8161.00583075 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1215.86709330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.42513603 eV energy without entropy = -62.43673232 energy(sigma->0) = -62.42900146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1728180E-01 (-0.1066205E-01) number of electron 75.9999962 magnetization augmentation part 11.2225187 magnetization Broyden mixing: rms(total) = 0.14035E+00 rms(broyden)= 0.14034E+00 rms(prec ) = 0.15941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 1.0514 1.1441 2.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7595.26041964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88142791 PAW double counting = 8961.51219150 -8974.18489265 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1211.19009481 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.40785423 eV energy without entropy = -62.41945051 energy(sigma->0) = -62.41171966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2838695E-02 (-0.2280289E-02) number of electron 75.9999962 magnetization augmentation part 11.2183063 magnetization Broyden mixing: rms(total) = 0.32909E-01 rms(broyden)= 0.32896E-01 rms(prec ) = 0.44379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.4105 1.4970 0.9952 0.9952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7600.05223162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20642800 PAW double counting = 9394.65641676 -9406.92764715 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1207.12759239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41069293 eV energy without entropy = -62.42228921 energy(sigma->0) = -62.41455835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.1624339E-03 (-0.7209993E-03) number of electron 75.9999962 magnetization augmentation part 11.2172112 magnetization Broyden mixing: rms(total) = 0.17865E-01 rms(broyden)= 0.17852E-01 rms(prec ) = 0.27136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 2.4895 1.7556 0.9320 0.9320 0.9631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7600.97056716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24045580 PAW double counting = 9358.90968740 -9371.17108017 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1206.25328471 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41085536 eV energy without entropy = -62.42245164 energy(sigma->0) = -62.41472079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.4197607E-03 (-0.8601992E-04) number of electron 75.9999962 magnetization augmentation part 11.2175480 magnetization Broyden mixing: rms(total) = 0.77525E-02 rms(broyden)= 0.77492E-02 rms(prec ) = 0.16951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.5180 2.1673 0.9852 0.9852 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7601.38245993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25293576 PAW double counting = 9343.98637238 -9356.23789265 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1205.86416416 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41127512 eV energy without entropy = -62.42287140 energy(sigma->0) = -62.41514055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1168778E-02 (-0.5244374E-04) number of electron 75.9999962 magnetization augmentation part 11.2175943 magnetization Broyden mixing: rms(total) = 0.45968E-02 rms(broyden)= 0.45944E-02 rms(prec ) = 0.10479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 2.7630 2.4074 1.4988 0.9872 0.9872 0.9492 0.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7601.78597820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25746544 PAW double counting = 9318.39959162 -9330.65682443 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1205.46063181 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41244390 eV energy without entropy = -62.42404018 energy(sigma->0) = -62.41630933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.1198550E-02 (-0.4031116E-04) number of electron 75.9999962 magnetization augmentation part 11.2173256 magnetization Broyden mixing: rms(total) = 0.40752E-02 rms(broyden)= 0.40736E-02 rms(prec ) = 0.70711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6321 3.1603 2.4367 2.2786 1.1950 1.1439 1.0145 0.9140 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.03306078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25997118 PAW double counting = 9316.30081247 -9328.55977119 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1205.21552760 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41364245 eV energy without entropy = -62.42523873 energy(sigma->0) = -62.41750788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.1589755E-02 (-0.3879268E-04) number of electron 75.9999962 magnetization augmentation part 11.2167295 magnetization Broyden mixing: rms(total) = 0.20342E-02 rms(broyden)= 0.20316E-02 rms(prec ) = 0.36277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 3.6475 2.4296 2.2942 1.3018 1.1620 1.1620 0.9488 0.9560 0.9560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.22247897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26015158 PAW double counting = 9326.25462719 -9338.51316999 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1205.02829548 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41523220 eV energy without entropy = -62.42682849 energy(sigma->0) = -62.41909763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.4894755E-03 (-0.8222964E-05) number of electron 75.9999962 magnetization augmentation part 11.2172300 magnetization Broyden mixing: rms(total) = 0.11021E-02 rms(broyden)= 0.11004E-02 rms(prec ) = 0.21933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6604 4.5384 2.5464 2.2445 1.2747 1.2747 1.0039 1.0039 1.0903 0.9099 0.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.23865970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25677858 PAW double counting = 9326.33237692 -9338.58828046 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1205.01187049 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41572168 eV energy without entropy = -62.42731796 energy(sigma->0) = -62.41958711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 678 total energy-change (2. order) :-0.2839603E-03 (-0.1717238E-05) number of electron 75.9999962 magnetization augmentation part 11.2171555 magnetization Broyden mixing: rms(total) = 0.72413E-03 rms(broyden)= 0.72393E-03 rms(prec ) = 0.15061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7655 5.3853 2.6393 2.3091 1.7095 1.1443 1.1443 1.2014 1.1076 0.9513 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.27366145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25668759 PAW double counting = 9327.06426240 -9339.32087600 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1204.97635165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41600564 eV energy without entropy = -62.42760192 energy(sigma->0) = -62.41987107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.2748910E-03 (-0.1868683E-05) number of electron 75.9999962 magnetization augmentation part 11.2170944 magnetization Broyden mixing: rms(total) = 0.43283E-03 rms(broyden)= 0.43253E-03 rms(prec ) = 0.81168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9417 6.6203 3.1583 2.5125 2.2530 1.7209 1.0823 1.0823 1.0659 1.0659 0.9026 0.9026 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.29042741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25654118 PAW double counting = 9328.25226744 -9340.50903409 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1204.95956113 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41628053 eV energy without entropy = -62.42787681 energy(sigma->0) = -62.42014596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.1562300E-03 (-0.1071542E-05) number of electron 75.9999962 magnetization augmentation part 11.2170943 magnetization Broyden mixing: rms(total) = 0.23343E-03 rms(broyden)= 0.23335E-03 rms(prec ) = 0.36279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9719 7.1617 3.5238 2.5194 2.2536 1.8241 1.1574 1.1574 1.1745 1.0324 1.0324 0.9813 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.29357430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25638221 PAW double counting = 9328.06764501 -9340.32453213 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1204.95629102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41643676 eV energy without entropy = -62.42803304 energy(sigma->0) = -62.42030219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3942961E-04 (-0.2699562E-06) number of electron 75.9999962 magnetization augmentation part 11.2171092 magnetization Broyden mixing: rms(total) = 0.15401E-03 rms(broyden)= 0.15394E-03 rms(prec ) = 0.22015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0589 7.6279 3.8873 2.5666 2.5666 2.0267 2.0267 1.1101 1.1101 0.9103 0.9103 1.0643 1.0643 0.9768 0.9768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.29200783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25622578 PAW double counting = 9327.68169067 -9339.93852873 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1204.95778955 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41647619 eV energy without entropy = -62.42807247 energy(sigma->0) = -62.42034162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.2653894E-04 (-0.1423041E-06) number of electron 75.9999962 magnetization augmentation part 11.2171076 magnetization Broyden mixing: rms(total) = 0.65059E-04 rms(broyden)= 0.65003E-04 rms(prec ) = 0.86260E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0629 7.9899 4.3812 2.8376 2.4378 2.2037 1.8627 1.1355 1.1355 0.9029 0.9029 1.0270 1.0270 1.1006 1.0542 0.9451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.29194323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25625721 PAW double counting = 9327.40772026 -9339.66445447 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1204.95801597 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41650273 eV energy without entropy = -62.42809901 energy(sigma->0) = -62.42036816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 491 total energy-change (2. order) :-0.4840292E-05 (-0.3796113E-07) number of electron 75.9999962 magnetization augmentation part 11.2171076 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.08983340 -Hartree energ DENC = -7602.29250562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25631247 PAW double counting = 9327.46016034 -9339.71690434 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1204.95750388 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41650757 eV energy without entropy = -62.42810385 energy(sigma->0) = -62.42037300 -------------------------------------------------------------------------------------------------------- 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 -96.4690 2 -95.4329 3 -77.2429 4 -86.2871 5 -86.0591 6 -86.1578 7 -85.5113 8 -84.9053 9 -86.5591 10 -85.3548 11 -87.2361 12 -85.7104 E-fermi : -6.4422 XC(G=0): -2.1499 alpha+bet : -1.1474 k-point 1 : 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20.07864 20.07864 Ewald -296.23501 3438.47370 -1154.15365 225.03928 -59.17550 -301.92343 Hartree 1598.91451 5120.62616 882.74995 135.13229 -62.25783 -231.89309 E(xc) -409.00959 -408.75390 -409.21367 0.31444 0.08810 -0.17016 Local -2381.55081 -9652.70122 -822.82623 -339.25319 138.12781 525.09052 n-local -302.39636 -308.94121 -306.65615 1.75527 3.02550 -2.02276 augment 150.07724 152.28745 151.63695 -2.49647 -2.05111 1.29928 Kinetic 1611.40679 1629.72167 1629.86520 -18.15805 -19.22037 10.87271 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7145890 -9.2087169 -8.5189659 2.3335598 -1.4633917 1.2530754 in kB -13.9623169 -14.7539975 -13.6488940 3.7387767 -2.3446130 2.0076490 external PRESSURE = -14.1217362 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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----------------------------------------------------------------------------------------------- -.482E+01 0.195E+01 0.672E+01 0.568E-13 -.853E-13 0.114E-12 0.482E+01 -.193E+01 -.671E+01 -.510E-03 0.699E-03 0.104E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.17448 7.66854 5.24956 0.061494 -0.542971 0.263428 3.37155 3.25597 5.40120 -1.880506 -1.060607 0.430499 4.23942 6.07085 5.11754 0.287624 1.428954 0.976341 3.18148 8.58051 3.95949 -0.032520 -0.218871 -0.104999 3.85008 8.48177 6.44235 -0.009979 -0.551869 -0.423178 1.69994 7.29469 5.71963 0.470331 -0.088480 -0.378303 2.34950 4.24798 6.08705 0.408235 1.126392 0.265614 3.13099 1.99323 6.30388 -0.309435 -1.154878 0.478456 5.45553 6.75672 4.75646 -0.041918 -0.136165 0.011978 2.76082 3.03950 3.98113 -0.291956 -0.505675 -1.117966 4.12255 5.09094 4.09870 -0.753951 1.261991 -0.661515 4.90772 3.24683 5.35570 2.092582 0.442179 0.259645 ----------------------------------------------------------------------------------- total drift: 0.002581 0.021889 0.007824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.4165075707 eV energy without entropy= -62.4281038516 energy(sigma->0) = -62.42037300 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.627 0.897 0.455 1.979 2 0.622 0.999 0.607 2.228 3 1.055 1.824 0.037 2.916 4 1.477 3.742 0.006 5.225 5 1.477 3.737 0.006 5.220 6 1.477 3.737 0.006 5.220 7 1.474 3.757 0.006 5.237 8 1.472 3.770 0.006 5.248 9 1.495 3.640 0.010 5.145 10 1.473 3.769 0.006 5.248 11 1.496 3.649 0.011 5.157 12 1.475 3.775 0.007 5.257 -------------------------------------------------- tot 15.62 37.30 1.17 54.08 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 180.756 User time (sec): 179.820 System time (sec): 0.936 Elapsed time (sec): 180.908 Maximum memory used (kb): 905772. Average memory used (kb): N/A Minor page faults: 152623 Major page faults: 0 Voluntary context switches: 2597