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 01:37:42 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 0.303 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.72 2 0.296 0.423 0.535- 8 1.58 7 1.58 10 1.59 3 1.74 3 0.362 0.583 0.529- 9 1.45 1 1.72 2 1.74 4 0.319 0.820 0.405- 1 1.58 5 0.386 0.824 0.651- 1 1.58 6 0.150 0.739 0.584- 1 1.58 7 0.160 0.455 0.609- 2 1.58 8 0.376 0.318 0.621- 2 1.58 9 0.498 0.607 0.487- 3 1.45 10 0.256 0.354 0.397- 2 1.59 11 0.508 0.373 0.398- 12 1.42 12 0.610 0.331 0.488- 11 1.42 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) 0.302516360 0.744759070 0.543052220 0.295771360 0.423105840 0.534707250 0.361866670 0.583438960 0.529201690 0.319055290 0.820335440 0.405111790 0.386193740 0.823668690 0.651398690 0.150306620 0.739277950 0.584079140 0.159780610 0.455358290 0.609387790 0.375903550 0.317560980 0.621095440 0.498251580 0.607158280 0.487202840 0.256398790 0.354321230 0.396581920 0.508012850 0.372502940 0.397750190 0.610346320 0.331264150 0.487701770 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) 0.30251636 0.74475907 0.54305222 0.29577136 0.42310584 0.53470725 0.36186667 0.58343896 0.52920169 0.31905529 0.82033544 0.40511179 0.38619374 0.82366869 0.65139869 0.15030662 0.73927795 0.58407914 0.15978061 0.45535829 0.60938779 0.37590355 0.31756098 0.62109544 0.49825158 0.60715828 0.48720284 0.25639879 0.35432123 0.39658192 0.50801285 0.37250294 0.39775019 0.61034632 0.33126415 0.48770177 position of ions in cartesian coordinates (Angst): 3.02516360 7.44759070 5.43052220 2.95771360 4.23105840 5.34707250 3.61866670 5.83438960 5.29201690 3.19055290 8.20335440 4.05111790 3.86193740 8.23668690 6.51398690 1.50306620 7.39277950 5.84079140 1.59780610 4.55358290 6.09387790 3.75903550 3.17560980 6.21095440 4.98251580 6.07158280 4.87202840 2.56398790 3.54321230 3.96581920 5.08012850 3.72502940 3.97750190 6.10346320 3.31264150 4.87701770 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2270 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8053813E+03 (-0.2580660E+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 = 1828.05556964 -Hartree energ DENC = -7328.36128516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65205121 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00425232 eigenvalues EBANDS = -442.77467256 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 805.38127947 eV energy without entropy = 805.38553179 energy(sigma->0) = 805.38269691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6969246E+03 (-0.6803605E+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 = 1828.05556964 -Hartree energ DENC = -7328.36128516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65205121 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00183728 eigenvalues EBANDS = -1139.70165704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.45671003 eV energy without entropy = 108.45854731 energy(sigma->0) = 108.45732246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1681665E+03 (-0.1674665E+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 = 1828.05556964 -Hartree energ DENC = -7328.36128516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65205121 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144949 eigenvalues EBANDS = -1307.87147523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70982139 eV energy without entropy = -59.71127088 energy(sigma->0) = -59.71030455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5130207E+01 (-0.5115543E+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 = 1828.05556964 -Hartree energ DENC = -7328.36128516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65205121 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01543970 eigenvalues EBANDS = -1313.01567230 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.84002826 eV energy without entropy = -64.85546795 energy(sigma->0) = -64.84517482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.5902124E-01 (-0.5890282E-01) number of electron 76.0000063 magnetization augmentation part 11.8849701 magnetization Broyden mixing: rms(total) = 0.20682E+01 rms(broyden)= 0.20598E+01 rms(prec ) = 0.23561E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7328.36128516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65205121 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01543944 eigenvalues EBANDS = -1313.07469329 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.89904950 eV energy without entropy = -64.91448894 energy(sigma->0) = -64.90419598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5164902E+01 (-0.1778135E+01) number of electron 76.0000066 magnetization augmentation part 11.2056518 magnetization Broyden mixing: rms(total) = 0.10847E+01 rms(broyden)= 0.10840E+01 rms(prec ) = 0.11467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 1.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7414.83837314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50460215 PAW double counting = 6529.03601650 -6543.15266964 entropy T*S EENTRO = 0.01159653 eigenvalues EBANDS = -1225.08339334 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73414752 eV energy without entropy = -59.74574404 energy(sigma->0) = -59.73801303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2724375E+00 (-0.1278267E+00) number of electron 76.0000067 magnetization augmentation part 11.1552381 magnetization Broyden mixing: rms(total) = 0.42331E+00 rms(broyden)= 0.42324E+00 rms(prec ) = 0.45741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 1.1068 1.7681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7430.07596828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60411247 PAW double counting = 8041.32667922 -8054.41776568 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1211.69843754 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46171006 eV energy without entropy = -59.47330639 energy(sigma->0) = -59.46557550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2112997E-01 (-0.1790471E-01) number of electron 76.0000066 magnetization augmentation part 11.1627379 magnetization Broyden mixing: rms(total) = 0.12475E+00 rms(broyden)= 0.12472E+00 rms(prec ) = 0.14161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 2.3060 1.1235 1.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7436.47453416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04676339 PAW double counting = 8876.38078373 -8888.82820204 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1206.36506077 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44058009 eV energy without entropy = -59.45217642 energy(sigma->0) = -59.44444553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.4762299E-02 (-0.2469450E-02) number of electron 76.0000067 magnetization augmentation part 11.1599076 magnetization Broyden mixing: rms(total) = 0.35560E-01 rms(broyden)= 0.35487E-01 rms(prec ) = 0.43306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 2.3868 1.4600 1.0020 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7440.96884392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32341593 PAW double counting = 9154.23691403 -9166.46729223 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1202.36920601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44534239 eV energy without entropy = -59.45693878 energy(sigma->0) = -59.44920785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1822075E-02 (-0.5958920E-03) number of electron 76.0000067 magnetization augmentation part 11.1583550 magnetization Broyden mixing: rms(total) = 0.17839E-01 rms(broyden)= 0.17834E-01 rms(prec ) = 0.24002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 2.4085 1.7622 1.0139 1.0139 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7442.18195725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37357583 PAW double counting = 9150.07190482 -9162.27446371 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1201.23589408 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44716446 eV energy without entropy = -59.45876096 energy(sigma->0) = -59.45102996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1471282E-02 (-0.1375049E-03) number of electron 76.0000067 magnetization augmentation part 11.1593973 magnetization Broyden mixing: rms(total) = 0.67295E-02 rms(broyden)= 0.67197E-02 rms(prec ) = 0.12584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 2.3904 2.1287 1.1447 1.0086 1.0036 1.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7442.81305990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38490860 PAW double counting = 9131.36422441 -9143.55621187 entropy T*S EENTRO = 0.01159667 eigenvalues EBANDS = -1200.62816708 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44863574 eV energy without entropy = -59.46023241 energy(sigma->0) = -59.45250130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1377926E-02 (-0.2680848E-04) number of electron 76.0000067 magnetization augmentation part 11.1590230 magnetization Broyden mixing: rms(total) = 0.29484E-02 rms(broyden)= 0.29462E-02 rms(prec ) = 0.77542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.7731 2.4649 1.4722 1.0945 0.9644 0.9727 0.9727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7443.43849564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40062629 PAW double counting = 9121.84751764 -9134.04019022 entropy T*S EENTRO = 0.01159698 eigenvalues EBANDS = -1200.01914214 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45001367 eV energy without entropy = -59.46161065 energy(sigma->0) = -59.45387933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1467328E-02 (-0.2093104E-04) number of electron 76.0000067 magnetization augmentation part 11.1587938 magnetization Broyden mixing: rms(total) = 0.23497E-02 rms(broyden)= 0.23488E-02 rms(prec ) = 0.47792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 2.8644 2.3904 1.8229 0.9915 0.9915 1.1702 0.9589 0.9239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.04978792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41143447 PAW double counting = 9115.06455166 -9127.25730243 entropy T*S EENTRO = 0.01159742 eigenvalues EBANDS = -1199.42004762 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45148100 eV energy without entropy = -59.46307842 energy(sigma->0) = -59.45534680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.8615980E-03 (-0.1152313E-04) number of electron 76.0000067 magnetization augmentation part 11.1587789 magnetization Broyden mixing: rms(total) = 0.13573E-02 rms(broyden)= 0.13566E-02 rms(prec ) = 0.30008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 3.0776 2.3232 2.3232 1.2703 0.9704 0.9704 1.0374 1.0374 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.33394148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41359855 PAW double counting = 9119.10465505 -9131.29619068 entropy T*S EENTRO = 0.01159771 eigenvalues EBANDS = -1199.14013517 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45234260 eV energy without entropy = -59.46394031 energy(sigma->0) = -59.45620850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5577011E-03 (-0.5164050E-05) number of electron 76.0000067 magnetization augmentation part 11.1588083 magnetization Broyden mixing: rms(total) = 0.75394E-03 rms(broyden)= 0.75213E-03 rms(prec ) = 0.15726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7018 4.4177 2.6525 2.3367 1.6566 0.9641 0.9641 1.1158 1.0303 1.0303 0.8496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.58754679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41486762 PAW double counting = 9121.55060427 -9133.74157388 entropy T*S EENTRO = 0.01159796 eigenvalues EBANDS = -1198.88892290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45290030 eV energy without entropy = -59.46449825 energy(sigma->0) = -59.45676628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1903359E-03 (-0.1522200E-05) number of electron 76.0000067 magnetization augmentation part 11.1588235 magnetization Broyden mixing: rms(total) = 0.49344E-03 rms(broyden)= 0.49327E-03 rms(prec ) = 0.98703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7528 4.9601 2.7949 2.4015 1.9062 0.9648 0.9648 1.2682 1.0666 1.0666 0.8576 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.69417951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41492055 PAW double counting = 9121.35033794 -9133.54155516 entropy T*S EENTRO = 0.01159806 eigenvalues EBANDS = -1198.78228595 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45309063 eV energy without entropy = -59.46468869 energy(sigma->0) = -59.45695665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1786924E-03 (-0.1286252E-05) number of electron 76.0000067 magnetization augmentation part 11.1587922 magnetization Broyden mixing: rms(total) = 0.29342E-03 rms(broyden)= 0.29305E-03 rms(prec ) = 0.53621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8637 6.0942 2.8419 2.4075 2.4075 1.5741 0.9577 0.9577 1.2231 1.0257 1.0257 0.8714 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.73723721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41492775 PAW double counting = 9121.47380489 -9133.66538738 entropy T*S EENTRO = 0.01159807 eigenvalues EBANDS = -1198.73904887 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45326932 eV energy without entropy = -59.46486740 energy(sigma->0) = -59.45713535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.7664967E-04 (-0.4667282E-06) number of electron 76.0000067 magnetization augmentation part 11.1587946 magnetization Broyden mixing: rms(total) = 0.18159E-03 rms(broyden)= 0.18151E-03 rms(prec ) = 0.30542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9763 6.8683 3.3240 2.8215 2.5063 1.7347 1.3072 1.3072 0.9635 0.9635 1.0529 1.0529 0.8557 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.75246278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41488437 PAW double counting = 9121.01444850 -9133.20613505 entropy T*S EENTRO = 0.01159807 eigenvalues EBANDS = -1198.72375250 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45334597 eV energy without entropy = -59.46494404 energy(sigma->0) = -59.45721200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4531583E-04 (-0.3382955E-06) number of electron 76.0000067 magnetization augmentation part 11.1588036 magnetization Broyden mixing: rms(total) = 0.11788E-03 rms(broyden)= 0.11781E-03 rms(prec ) = 0.15306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9456 7.1888 3.6432 2.6300 2.3623 1.9357 1.2929 1.2929 0.9656 0.9656 1.0626 1.0626 1.0561 0.8697 0.9107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.75664058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41473062 PAW double counting = 9120.82303063 -9133.01462416 entropy T*S EENTRO = 0.01159805 eigenvalues EBANDS = -1198.71955928 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45339129 eV energy without entropy = -59.46498934 energy(sigma->0) = -59.45725731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6262017E-05 (-0.6514586E-07) number of electron 76.0000067 magnetization augmentation part 11.1588036 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1828.05556964 -Hartree energ DENC = -7444.75800583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41477211 PAW double counting = 9121.07776088 -9133.26930532 entropy T*S EENTRO = 0.01159805 eigenvalues EBANDS = -1198.71829088 atomic energy EATOM = 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156.62240 150.68975 1.94620 2.50367 -4.31839 Kinetic 1584.11371 1652.98392 1635.23929 8.50402 12.27924 -15.32011 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.5674596 -11.2502761 -10.3197994 -1.1321815 0.0824263 -0.3066438 in kB -13.7265895 -18.0249373 -16.5341486 -1.8139555 0.1320615 -0.4912978 external PRESSURE = -16.0952251 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.298E+02 -.571E+02 -.144E+02 -.298E+02 0.556E+02 0.143E+02 0.725E-01 0.135E+01 0.923E-01 0.848E-04 -.157E-03 -.485E-04 0.433E+02 0.225E+02 -.155E+02 -.454E+02 -.214E+02 0.172E+02 0.196E+01 -.102E+01 -.162E+01 0.112E-04 0.789E-04 -.194E-03 0.624E+02 -.127E+02 -.512E+02 -.745E+02 0.104E+02 0.585E+02 0.121E+02 0.221E+01 -.736E+01 -.441E-03 0.136E-03 0.150E-03 0.164E+02 -.239E+03 0.343E+03 -.110E+02 0.263E+03 -.386E+03 -.546E+01 -.237E+02 0.436E+02 -.181E-04 -.551E-04 0.427E-03 -.161E+03 -.237E+03 -.306E+03 0.188E+03 0.262E+03 0.340E+03 -.268E+02 -.249E+02 -.343E+02 -.916E-04 -.299E-03 -.447E-03 0.384E+03 -.127E+03 -.112E+03 -.433E+03 0.125E+03 0.126E+03 0.487E+02 0.175E+01 -.133E+02 0.479E-03 -.486E-03 -.267E-03 0.373E+03 0.603E+02 -.217E+03 -.416E+03 -.508E+02 0.240E+03 0.424E+02 -.947E+01 -.234E+02 0.152E-04 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-0.022645 2.95771 4.23106 5.34707 -0.171659 0.141792 0.049104 3.61867 5.83439 5.29202 0.000050 -0.099664 -0.023980 3.19055 8.20335 4.05112 -0.031305 0.133172 -0.121820 3.86194 8.23669 6.51399 0.036630 0.132539 0.133813 1.50307 7.39278 5.84079 -0.202222 0.047935 0.048597 1.59781 4.55358 6.09388 -0.280821 -0.003147 0.099318 3.75904 3.17561 6.21095 0.063177 0.059152 0.109976 4.98252 6.07158 4.87203 0.013966 -0.148597 0.045947 2.56399 3.54321 3.96582 0.050784 0.154957 -0.015119 5.08013 3.72503 3.97750 0.215728 -0.302944 -0.261948 6.10346 3.31264 4.87702 0.247818 -0.004888 -0.041244 ----------------------------------------------------------------------------------- total drift: 0.007603 0.012115 -0.015162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4533975521 eV energy without entropy= -59.4649956067 energy(sigma->0) = -59.45726357 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.965 0.520 2.112 2 0.622 0.949 0.505 2.076 3 0.978 2.092 0.020 3.090 4 1.475 3.752 0.006 5.232 5 1.475 3.752 0.006 5.232 6 1.475 3.752 0.006 5.233 7 1.475 3.753 0.006 5.233 8 1.475 3.752 0.006 5.233 9 1.492 3.641 0.010 5.143 10 1.475 3.747 0.006 5.228 11 1.510 3.546 0.011 5.067 12 1.511 3.532 0.011 5.054 -------------------------------------------------- tot 15.59 37.23 1.11 53.93 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 172.545 User time (sec): 171.641 System time (sec): 0.904 Elapsed time (sec): 172.793 Maximum memory used (kb): 909124. Average memory used (kb): N/A Minor page faults: 164945 Major page faults: 0 Voluntary context switches: 3563