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 00:23:55 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 0.299 0.750 0.545- 6 1.58 5 1.58 4 1.58 3 1.73 2 0.287 0.425 0.542- 8 1.59 10 1.60 7 1.60 3 1.74 3 0.352 0.586 0.530- 9 1.45 1 1.73 2 1.74 4 0.315 0.830 0.409- 1 1.58 5 0.385 0.830 0.652- 1 1.58 6 0.147 0.746 0.588- 1 1.58 7 0.144 0.450 0.608- 2 1.60 8 0.369 0.324 0.633- 2 1.59 9 0.488 0.596 0.480- 3 1.45 10 0.268 0.354 0.400- 2 1.60 11 0.528 0.344 0.387- 12 1.42 12 0.640 0.335 0.474- 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) 0.299482300 0.750459390 0.544880010 0.287328020 0.425049610 0.541725240 0.352283960 0.586369580 0.529877700 0.315030200 0.830436590 0.408999470 0.385277650 0.829715870 0.651875870 0.147454580 0.746364450 0.588121580 0.144240090 0.450380810 0.607881870 0.369416780 0.324182160 0.632802900 0.487976450 0.595879030 0.480107990 0.268329410 0.354120510 0.400108390 0.527721050 0.344322970 0.386725540 0.639863210 0.335470820 0.474164180 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) 0.29948230 0.75045939 0.54488001 0.28732802 0.42504961 0.54172524 0.35228396 0.58636958 0.52987770 0.31503020 0.83043659 0.40899947 0.38527765 0.82971587 0.65187587 0.14745458 0.74636445 0.58812158 0.14424009 0.45038081 0.60788187 0.36941678 0.32418216 0.63280290 0.48797645 0.59587903 0.48010799 0.26832941 0.35412051 0.40010839 0.52772105 0.34432297 0.38672554 0.63986321 0.33547082 0.47416418 position of ions in cartesian coordinates (Angst): 2.99482300 7.50459390 5.44880010 2.87328020 4.25049610 5.41725240 3.52283960 5.86369580 5.29877700 3.15030200 8.30436590 4.08999470 3.85277650 8.29715870 6.51875870 1.47454580 7.46364450 5.88121580 1.44240090 4.50380810 6.07881870 3.69416780 3.24182160 6.32802900 4.87976450 5.95879030 4.80107990 2.68329410 3.54120510 4.00108390 5.27721050 3.44322970 3.86725540 6.39863210 3.35470820 4.74164180 -------------------------------------------------------------------------------------------------------- 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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 2292 Maximum index for augmentation-charges 4060 (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 : 896 total energy-change (2. order) : 0.8027605E+03 (-0.2576830E+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 = 1592.69010357 -Hartree energ DENC = -7096.77048789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31707923 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00611068 eigenvalues EBANDS = -441.28390734 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.76054556 eV energy without entropy = 802.76665624 energy(sigma->0) = 802.76258245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6950737E+03 (-0.6783880E+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 = 1592.69010357 -Hartree energ DENC = -7096.77048789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31707923 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00545127 eigenvalues EBANDS = -1136.36919496 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.68681989 eV energy without entropy = 107.68136861 energy(sigma->0) = 107.68500280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1675184E+03 (-0.1670398E+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 = 1592.69010357 -Hartree energ DENC = -7096.77048789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31707923 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00973253 eigenvalues EBANDS = -1303.89189212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.83159602 eV energy without entropy = -59.84132855 energy(sigma->0) = -59.83484019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5120055E+01 (-0.5098559E+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 = 1592.69010357 -Hartree energ DENC = -7096.77048789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31707923 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01739493 eigenvalues EBANDS = -1309.01960998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.95165148 eV energy without entropy = -64.96904641 energy(sigma->0) = -64.95744979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.5847733E-01 (-0.5829187E-01) number of electron 75.9999884 magnetization augmentation part 11.8850891 magnetization Broyden mixing: rms(total) = 0.20449E+01 rms(broyden)= 0.20357E+01 rms(prec ) = 0.23315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7096.77048789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31707923 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01738751 eigenvalues EBANDS = -1309.07807990 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01012882 eV energy without entropy = -65.02751633 energy(sigma->0) = -65.01592466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5077769E+01 (-0.1769870E+01) number of electron 75.9999885 magnetization augmentation part 11.1969620 magnetization Broyden mixing: rms(total) = 0.10860E+01 rms(broyden)= 0.10852E+01 rms(prec ) = 0.11468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 1.3465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7184.15511426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.20856126 PAW double counting = 6499.76315532 -6513.87763784 entropy T*S EENTRO = 0.01159622 eigenvalues EBANDS = -1220.30552758 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93235952 eV energy without entropy = -59.94395574 energy(sigma->0) = -59.93622492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.2709197E+00 (-0.1003474E+00) number of electron 75.9999885 magnetization augmentation part 11.1489255 magnetization Broyden mixing: rms(total) = 0.41674E+00 rms(broyden)= 0.41668E+00 rms(prec ) = 0.45070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 1.0777 1.7507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7198.37323490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24601422 PAW double counting = 7970.67715648 -7983.75280598 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1207.89277333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66143979 eV energy without entropy = -59.67303616 energy(sigma->0) = -59.66530524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1079060E-01 (-0.1504389E-01) number of electron 75.9999885 magnetization augmentation part 11.1513444 magnetization Broyden mixing: rms(total) = 0.12815E+00 rms(broyden)= 0.12812E+00 rms(prec ) = 0.14404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.3386 1.1280 1.1280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7204.96132689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70555915 PAW double counting = 8767.09340323 -8779.51281496 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.40967345 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65064919 eV energy without entropy = -59.66224555 energy(sigma->0) = -59.65451465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8180460E-02 (-0.2170084E-02) number of electron 75.9999885 magnetization augmentation part 11.1511430 magnetization Broyden mixing: rms(total) = 0.34483E-01 rms(broyden)= 0.34416E-01 rms(prec ) = 0.41064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 2.4078 1.4437 1.0200 0.8600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7209.26955947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97661582 PAW double counting = 9048.46690734 -9060.62519942 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1198.64179765 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65882965 eV energy without entropy = -59.67042602 energy(sigma->0) = -59.66269511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1636867E-02 (-0.4432889E-03) number of electron 75.9999885 magnetization augmentation part 11.1491750 magnetization Broyden mixing: rms(total) = 0.19231E-01 rms(broyden)= 0.19228E-01 rms(prec ) = 0.23926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 2.4236 1.7906 1.0083 1.0083 0.9926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7210.31223844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02039078 PAW double counting = 9035.95633502 -9048.09615567 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.66300195 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66046652 eV energy without entropy = -59.67206289 energy(sigma->0) = -59.66433198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1658641E-02 (-0.1461256E-03) number of electron 75.9999885 magnetization augmentation part 11.1494000 magnetization Broyden mixing: rms(total) = 0.69049E-02 rms(broyden)= 0.68928E-02 rms(prec ) = 0.11244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 2.3383 2.2831 1.1522 1.0188 1.0130 1.0130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7210.94347058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03366190 PAW double counting = 9007.94214429 -9020.07390044 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.05476405 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66212516 eV energy without entropy = -59.67372153 energy(sigma->0) = -59.66599062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1343326E-02 (-0.2853175E-04) number of electron 75.9999885 magnetization augmentation part 11.1492467 magnetization Broyden mixing: rms(total) = 0.26430E-02 rms(broyden)= 0.26397E-02 rms(prec ) = 0.63803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 2.8987 2.4473 1.5110 1.1086 0.9959 0.9763 0.9763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7211.45626144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04567563 PAW double counting = 8994.79855484 -9006.93009411 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.55554714 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66346849 eV energy without entropy = -59.67506486 energy(sigma->0) = -59.66733394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1302029E-02 (-0.1389376E-04) number of electron 75.9999885 magnetization augmentation part 11.1490323 magnetization Broyden mixing: rms(total) = 0.23857E-02 rms(broyden)= 0.23851E-02 rms(prec ) = 0.41985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.7504 2.3576 1.8946 1.1208 1.0171 1.0171 0.9790 0.9790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7211.93933641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05458276 PAW double counting = 8988.04378797 -9000.17479248 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.08321607 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66477052 eV energy without entropy = -59.67636689 energy(sigma->0) = -59.66863597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.7388429E-03 (-0.6469402E-05) number of electron 75.9999885 magnetization augmentation part 11.1489088 magnetization Broyden mixing: rms(total) = 0.94256E-03 rms(broyden)= 0.94191E-03 rms(prec ) = 0.24962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5931 3.1968 2.4287 2.3029 1.3890 0.9697 0.9697 1.0788 1.0788 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.14822011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05630424 PAW double counting = 8993.91678288 -9006.04699430 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.87758580 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66550936 eV energy without entropy = -59.67710573 energy(sigma->0) = -59.66937482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5156479E-03 (-0.5820515E-05) number of electron 75.9999885 magnetization augmentation part 11.1490033 magnetization Broyden mixing: rms(total) = 0.66358E-03 rms(broyden)= 0.66258E-03 rms(prec ) = 0.13118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6793 4.0971 2.6311 2.2828 1.7604 0.9635 0.9635 1.0795 1.0550 1.0550 0.9051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.39072694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05736148 PAW double counting = 8994.27233721 -9006.40164824 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.63755226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66602501 eV energy without entropy = -59.67762138 energy(sigma->0) = -59.66989046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1326201E-03 (-0.1164611E-05) number of electron 75.9999885 magnetization augmentation part 11.1490044 magnetization Broyden mixing: rms(total) = 0.39676E-03 rms(broyden)= 0.39642E-03 rms(prec ) = 0.81923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7337 4.8669 2.8618 2.4136 1.8419 0.9646 0.9646 1.1506 1.1506 1.1360 0.9656 0.7549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.46508280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05740707 PAW double counting = 8994.21288086 -9006.34246343 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.56310307 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66615763 eV energy without entropy = -59.67775400 energy(sigma->0) = -59.67002308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1087001E-03 (-0.7212846E-06) number of electron 75.9999885 magnetization augmentation part 11.1489678 magnetization Broyden mixing: rms(total) = 0.31358E-03 rms(broyden)= 0.31339E-03 rms(prec ) = 0.52546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7944 5.6633 2.8300 2.4249 1.9792 1.5446 1.2891 0.9625 0.9625 1.0414 1.0414 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.49996501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05752247 PAW double counting = 8994.67985450 -9006.80975156 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.52813047 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66626633 eV energy without entropy = -59.67786270 energy(sigma->0) = -59.67013178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.6774863E-04 (-0.3574985E-06) number of electron 75.9999885 magnetization augmentation part 11.1489626 magnetization Broyden mixing: rms(total) = 0.10923E-03 rms(broyden)= 0.10916E-03 rms(prec ) = 0.25891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9172 6.7651 3.2185 2.6784 2.4567 1.7217 0.9624 0.9624 1.1597 1.1597 1.0789 0.9788 0.9788 0.8030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.51342050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05755491 PAW double counting = 8994.05127710 -9006.18130410 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.51464522 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66633408 eV energy without entropy = -59.67793045 energy(sigma->0) = -59.67019953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.3816028E-04 (-0.2332438E-06) number of electron 75.9999885 magnetization augmentation part 11.1489692 magnetization Broyden mixing: rms(total) = 0.11408E-03 rms(broyden)= 0.11404E-03 rms(prec ) = 0.15885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9419 7.1851 3.6660 2.6105 2.3054 1.9256 1.3314 1.3314 0.9651 0.9651 1.0859 1.0859 1.0309 0.8946 0.8039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.51732889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05740389 PAW double counting = 8993.72774372 -9005.85773175 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.51066294 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66637224 eV energy without entropy = -59.67796861 energy(sigma->0) = -59.67023769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.1367957E-04 (-0.7981971E-07) number of electron 75.9999885 magnetization augmentation part 11.1489671 magnetization Broyden mixing: rms(total) = 0.46649E-04 rms(broyden)= 0.46619E-04 rms(prec ) = 0.78007E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0510 7.7905 4.2516 2.9718 2.5291 2.3361 1.6948 0.9628 0.9628 1.1959 1.1959 1.0818 1.0818 0.9890 0.9213 0.7999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.51810847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05736357 PAW double counting = 8994.01325835 -9006.14312633 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.50997678 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66638592 eV energy without entropy = -59.67798229 energy(sigma->0) = -59.67025137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.7063517E-05 (-0.5846313E-07) number of electron 75.9999885 magnetization augmentation part 11.1489671 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.69010357 -Hartree energ DENC = -7212.51873484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05734841 PAW double counting = 8993.95898092 -9006.08879842 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.50939278 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66639298 eV energy without entropy = -59.67798935 energy(sigma->0) = -59.67025844 -------------------------------------------------------------------------------------------------------- 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 -95.6750 2 -95.8477 3 -75.1998 4 -85.6318 5 -85.6238 6 -85.8027 7 -85.7507 8 -85.7732 9 -86.1965 10 -85.7181 11 -87.3618 12 -87.2421 E-fermi : -6.4756 XC(G=0): -2.2117 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- -.114E+02 0.310E+01 0.157E+01 0.171E-12 -.711E-13 -.568E-13 0.115E+02 -.308E+01 -.157E+01 -.145E-04 0.206E-03 -.165E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.99482 7.50459 5.44880 0.033751 -0.005046 0.007773 2.87328 4.25050 5.41725 -0.311022 0.177950 -0.047470 3.52284 5.86370 5.29878 -0.048837 -0.158888 0.030868 3.15030 8.30437 4.08999 -0.012557 -0.095183 -0.086244 3.85278 8.29716 6.51876 0.011878 -0.060821 0.092789 1.47455 7.46364 5.88122 -0.093844 -0.007574 0.051001 1.44240 4.50381 6.07882 0.281662 -0.064442 -0.167655 3.69417 3.24182 6.32803 0.034678 0.295774 -0.083641 4.87976 5.95879 4.80108 -0.068141 -0.127989 0.060807 2.68329 3.54121 4.00108 -0.044169 0.189423 0.210597 5.27721 3.44323 3.86726 0.148682 -0.144602 -0.039893 6.39863 3.35471 4.74164 0.067921 0.001397 -0.028932 ----------------------------------------------------------------------------------- total drift: 0.026246 0.013776 -0.001961 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6663929790 eV energy without entropy= -59.6779893529 energy(sigma->0) = -59.67025844 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.957 0.512 2.094 2 0.620 0.936 0.490 2.047 3 0.977 2.088 0.019 3.084 4 1.475 3.750 0.006 5.230 5 1.475 3.750 0.006 5.230 6 1.475 3.750 0.006 5.231 7 1.475 3.744 0.006 5.225 8 1.475 3.746 0.006 5.227 9 1.492 3.638 0.010 5.140 10 1.475 3.745 0.006 5.226 11 1.510 3.541 0.010 5.061 12 1.510 3.536 0.010 5.057 -------------------------------------------------- tot 15.58 37.18 1.09 53.85 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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): 178.503 User time (sec): 176.875 System time (sec): 1.627 Elapsed time (sec): 178.883 Maximum memory used (kb): 912092. Average memory used (kb): N/A Minor page faults: 171592 Major page faults: 0 Voluntary context switches: 5447