vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:10:54 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 0.324 0.778 0.528- 4 1.57 6 1.58 5 1.59 3 1.84 2 0.330 0.305 0.545- 10 1.58 8 1.61 12 1.62 7 1.63 3 0.431 0.629 0.512- 9 1.41 11 1.45 1 1.84 4 0.320 0.862 0.395- 1 1.57 5 0.385 0.863 0.647- 1 1.59 6 0.180 0.725 0.566- 1 1.58 7 0.237 0.415 0.621- 2 1.63 8 0.293 0.169 0.623- 2 1.61 9 0.551 0.686 0.465- 3 1.41 10 0.278 0.290 0.396- 2 1.58 11 0.403 0.540 0.401- 3 1.45 12 0.492 0.312 0.548- 2 1.62 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) 0.323801290 0.777626480 0.527607950 0.330368590 0.304556420 0.545327080 0.431438220 0.629034820 0.511797270 0.320337520 0.862170210 0.395297110 0.384661860 0.862597700 0.646831700 0.180247010 0.724748540 0.565876760 0.236752140 0.414815400 0.620606670 0.292569880 0.169281090 0.623076440 0.551260380 0.686225500 0.465300650 0.277719710 0.290478190 0.396493990 0.403286670 0.539604730 0.401201210 0.491960460 0.311612710 0.547853900 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) 0.32380129 0.77762648 0.52760795 0.33036859 0.30455642 0.54532708 0.43143822 0.62903482 0.51179727 0.32033752 0.86217021 0.39529711 0.38466186 0.86259770 0.64683170 0.18024701 0.72474854 0.56587676 0.23675214 0.41481540 0.62060667 0.29256988 0.16928109 0.62307644 0.55126038 0.68622550 0.46530065 0.27771971 0.29047819 0.39649399 0.40328667 0.53960473 0.40120121 0.49196046 0.31161271 0.54785390 position of ions in cartesian coordinates (Angst): 3.23801290 7.77626480 5.27607950 3.30368590 3.04556420 5.45327080 4.31438220 6.29034820 5.11797270 3.20337520 8.62170210 3.95297110 3.84661860 8.62597700 6.46831700 1.80247010 7.24748540 5.65876760 2.36752140 4.14815400 6.20606670 2.92569880 1.69281090 6.23076440 5.51260380 6.86225500 4.65300650 2.77719710 2.90478190 3.96493990 4.03286670 5.39604730 4.01201210 4.91960460 3.11612710 5.47853900 -------------------------------------------------------------------------------------------------------- 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 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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 2289 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7948038E+03 (-0.2593476E+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 = 1778.18636353 -Hartree energ DENC = -7276.73527247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38161603 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01836019 eigenvalues EBANDS = -454.82445515 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.80376041 eV energy without entropy = 794.82212060 energy(sigma->0) = 794.80988047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6944131E+03 (-0.6786299E+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 = 1778.18636353 -Hartree energ DENC = -7276.73527247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38161603 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00636467 eigenvalues EBANDS = -1149.26224838 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.39069204 eV energy without entropy = 100.38432737 energy(sigma->0) = 100.38857048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.1637867E+03 (-0.1634041E+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 = 1778.18636353 -Hartree energ DENC = -7276.73527247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38161603 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01234856 eigenvalues EBANDS = -1313.05493708 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.39601277 eV energy without entropy = -63.40836133 energy(sigma->0) = -63.40012896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4520979E+01 (-0.4503206E+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 = 1778.18636353 -Hartree energ DENC = -7276.73527247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38161603 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1317.57516438 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.91699207 eV energy without entropy = -67.92858863 energy(sigma->0) = -67.92085759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.5205556E-01 (-0.5193889E-01) number of electron 75.9999922 magnetization augmentation part 12.0623302 magnetization Broyden mixing: rms(total) = 0.19337E+01 rms(broyden)= 0.19293E+01 rms(prec ) = 0.22312E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7276.73527247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38161603 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1317.62721987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.96904763 eV energy without entropy = -67.98064412 energy(sigma->0) = -67.97291312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) : 0.4663199E+01 (-0.1878340E+01) number of electron 75.9999927 magnetization augmentation part 11.2172201 magnetization Broyden mixing: rms(total) = 0.10616E+01 rms(broyden)= 0.10609E+01 rms(prec ) = 0.11137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2413 1.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7375.35878031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97445156 PAW double counting = 6505.16341691 -6519.85908508 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1218.15631555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30584872 eV energy without entropy = -63.31744516 energy(sigma->0) = -63.30971420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.1579127E+00 (-0.9291193E-01) number of electron 75.9999927 magnetization augmentation part 11.1953991 magnetization Broyden mixing: rms(total) = 0.39680E+00 rms(broyden)= 0.39677E+00 rms(prec ) = 0.43138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 1.0531 1.5969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7385.31422986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73948910 PAW double counting = 7866.80426744 -7880.09495776 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1210.21296869 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14793600 eV energy without entropy = -63.15953244 energy(sigma->0) = -63.15180148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3169658E-02 (-0.9543918E-02) number of electron 75.9999926 magnetization augmentation part 11.1954333 magnetization Broyden mixing: rms(total) = 0.13732E+00 rms(broyden)= 0.13731E+00 rms(prec ) = 0.15388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 2.3679 1.0666 1.0964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7391.18335789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17012526 PAW double counting = 8596.98950708 -8609.48002478 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1205.57147977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14476634 eV energy without entropy = -63.15636278 energy(sigma->0) = -63.14863182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1086119E-01 (-0.1982786E-02) number of electron 75.9999927 magnetization augmentation part 11.1902617 magnetization Broyden mixing: rms(total) = 0.33042E-01 rms(broyden)= 0.33031E-01 rms(prec ) = 0.39651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 2.4217 1.5337 0.9863 0.9863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7395.94001150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49617166 PAW double counting = 8971.70387314 -8983.79091837 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.55520623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15562753 eV energy without entropy = -63.16722397 energy(sigma->0) = -63.15949301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1343822E-02 (-0.3743628E-03) number of electron 75.9999927 magnetization augmentation part 11.1894016 magnetization Broyden mixing: rms(total) = 0.17359E-01 rms(broyden)= 0.17349E-01 rms(prec ) = 0.21935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 2.4654 1.8415 0.9526 0.9526 0.9459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7396.90715800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53258835 PAW double counting = 8943.09705465 -8955.16014037 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.64977975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15697135 eV energy without entropy = -63.16856779 energy(sigma->0) = -63.16083683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.9488804E-03 (-0.5002219E-04) number of electron 75.9999927 magnetization augmentation part 11.1899322 magnetization Broyden mixing: rms(total) = 0.74152E-02 rms(broyden)= 0.74133E-02 rms(prec ) = 0.11998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 2.5585 2.0836 1.1050 1.1050 0.8537 1.0105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7397.26233946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54003685 PAW double counting = 8919.53684562 -8931.59395212 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.30897489 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15792023 eV energy without entropy = -63.16951667 energy(sigma->0) = -63.16178571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1102441E-02 (-0.2608085E-04) number of electron 75.9999927 magnetization augmentation part 11.1901187 magnetization Broyden mixing: rms(total) = 0.28896E-02 rms(broyden)= 0.28872E-02 rms(prec ) = 0.68856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 2.7165 2.3969 1.5180 0.9806 0.9806 0.9340 0.9340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7397.63292464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54641153 PAW double counting = 8900.08267454 -8912.14215441 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.94349345 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15902267 eV energy without entropy = -63.17061912 energy(sigma->0) = -63.16288815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.9244307E-03 (-0.1513853E-04) number of electron 75.9999927 magnetization augmentation part 11.1898962 magnetization Broyden mixing: rms(total) = 0.32389E-02 rms(broyden)= 0.32382E-02 rms(prec ) = 0.50233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5552 2.9714 2.4382 1.9522 1.1213 1.1213 1.0429 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7397.93288063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55071004 PAW double counting = 8892.34330225 -8904.40656073 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.64498180 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15994710 eV energy without entropy = -63.17154355 energy(sigma->0) = -63.16381258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) :-0.7169181E-03 (-0.1191959E-04) number of electron 75.9999927 magnetization augmentation part 11.1894522 magnetization Broyden mixing: rms(total) = 0.14209E-02 rms(broyden)= 0.14198E-02 rms(prec ) = 0.26582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5980 3.3812 2.5016 2.2157 1.3248 1.0608 1.0608 0.8984 0.9691 0.9691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.15572815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55363093 PAW double counting = 8898.39646392 -8910.45932629 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.42616818 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16066402 eV energy without entropy = -63.17226046 energy(sigma->0) = -63.16452950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.3422441E-03 (-0.3478673E-05) number of electron 75.9999927 magnetization augmentation part 11.1897172 magnetization Broyden mixing: rms(total) = 0.62472E-03 rms(broyden)= 0.62356E-03 rms(prec ) = 0.14345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6947 4.3065 2.6246 2.2829 1.6451 1.0833 1.0833 1.0983 0.9425 0.9405 0.9405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.23276974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55170385 PAW double counting = 8901.12348808 -8913.18398086 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.34991136 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16100627 eV energy without entropy = -63.17260271 energy(sigma->0) = -63.16487175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.2062318E-03 (-0.1285055E-05) number of electron 75.9999927 magnetization augmentation part 11.1897151 magnetization Broyden mixing: rms(total) = 0.51616E-03 rms(broyden)= 0.51580E-03 rms(prec ) = 0.92092E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7719 5.1555 2.7661 2.3294 1.9166 1.2011 1.2011 1.0380 1.0380 0.9481 0.9486 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.30043034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55172590 PAW double counting = 8901.77465744 -8913.83526072 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.28236853 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16121250 eV energy without entropy = -63.17280894 energy(sigma->0) = -63.16507798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.1196304E-03 (-0.7611459E-06) number of electron 75.9999927 magnetization augmentation part 11.1897175 magnetization Broyden mixing: rms(total) = 0.30217E-03 rms(broyden)= 0.30200E-03 rms(prec ) = 0.53759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8574 6.1924 2.8856 2.4532 1.9258 1.6762 1.1944 1.0195 1.0195 1.1117 0.9516 0.9296 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.32419355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55185092 PAW double counting = 8901.57441242 -8913.63516418 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.25870150 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16133213 eV energy without entropy = -63.17292857 energy(sigma->0) = -63.16519761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.8125301E-04 (-0.5383061E-06) number of electron 75.9999927 magnetization augmentation part 11.1896753 magnetization Broyden mixing: rms(total) = 0.18541E-03 rms(broyden)= 0.18531E-03 rms(prec ) = 0.30348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9018 6.6631 3.2247 2.5604 2.2136 1.7042 1.2268 1.2268 0.9531 0.9531 0.9475 1.0224 1.0140 1.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.34123729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55231461 PAW double counting = 8901.16307024 -8913.22413575 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.24188896 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16141338 eV energy without entropy = -63.17300982 energy(sigma->0) = -63.16527886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3099978E-04 (-0.2113542E-06) number of electron 75.9999927 magnetization augmentation part 11.1896869 magnetization Broyden mixing: rms(total) = 0.86303E-04 rms(broyden)= 0.86196E-04 rms(prec ) = 0.14558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0128 7.5883 3.8995 2.7394 2.4105 1.8686 1.4416 1.1528 1.1528 1.0946 1.0946 0.9399 0.9399 0.9284 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.33951406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55207409 PAW double counting = 8900.87451595 -8912.93555319 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.24343093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16144438 eV energy without entropy = -63.17304082 energy(sigma->0) = -63.16530986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.1760063E-04 (-0.1191697E-06) number of electron 75.9999927 magnetization augmentation part 11.1897031 magnetization Broyden mixing: rms(total) = 0.85503E-04 rms(broyden)= 0.85477E-04 rms(prec ) = 0.10645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9630 7.5737 3.9756 2.7142 2.3160 2.0562 1.5142 1.1887 1.1887 1.1651 0.9474 0.9474 1.0054 1.0054 0.9234 0.9234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.33685783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55189063 PAW double counting = 8900.77684640 -8912.83779627 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.24600867 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16146198 eV energy without entropy = -63.17305842 energy(sigma->0) = -63.16532746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 547 total energy-change (2. order) :-0.5420917E-05 (-0.3446470E-07) number of electron 75.9999927 magnetization augmentation part 11.1897031 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1778.18636353 -Hartree energ DENC = -7398.33838511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55199149 PAW double counting = 8900.93130006 -8912.99225258 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.24458504 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16146740 eV energy without entropy = -63.17306385 energy(sigma->0) = -63.16533288 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.1837 2 -96.0018 3 -76.8731 4 -86.1804 5 -86.1473 6 -86.1327 7 -85.5536 8 -85.3206 9 -86.4847 10 -85.6252 11 -86.3557 12 -85.6818 E-fermi : -6.1810 XC(G=0): -2.1779 alpha+bet : -1.1474 k-point 1 : 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Ewald -461.92001 3382.44308 -1142.34133 222.61660 27.55041 -277.28058 Hartree 1448.25277 5082.94848 867.13565 116.36112 -8.92286 -220.60257 E(xc) -408.17547 -408.29342 -408.41849 0.33099 0.16002 -0.13390 Local -2065.50731 -9565.91588 -813.72415 -314.66411 -2.01457 490.44027 n-local -304.86565 -309.11029 -306.07330 2.44393 3.68864 -1.61052 augment 150.10779 152.90540 150.76811 -2.86440 -2.12139 1.12706 Kinetic 1608.78276 1632.35785 1620.40566 -21.88748 -20.07065 9.38332 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.2464821 -12.5861518 -12.1692260 2.3366586 -1.7303998 1.3230655 in kB -21.2232133 -20.1652471 -19.4972580 3.7437415 -2.7724074 2.1197855 external PRESSURE = -20.2952395 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice 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----------------------------------------------------------------------------------------------- -.836E+01 -.263E+01 -.901E+01 -.171E-12 -.284E-13 0.206E-12 0.834E+01 0.264E+01 0.899E+01 0.608E-03 0.101E-03 -.266E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.23801 7.77626 5.27608 0.056182 -0.476254 0.005807 3.30369 3.04556 5.45327 -0.458497 -0.441074 0.728631 4.31438 6.29035 5.11797 0.114528 -0.320792 -0.014194 3.20338 8.62170 3.95297 -0.036638 0.251808 -0.290849 3.84662 8.62598 6.46832 0.000411 -0.316786 -0.245791 1.80247 7.24749 5.65877 -0.051533 -0.006009 -0.001319 2.36752 4.14815 6.20607 1.383683 -0.539223 -0.669654 2.92570 1.69281 6.23076 0.252526 0.313990 -0.260317 5.51260 6.86225 4.65301 0.662710 0.504769 0.156128 2.77720 2.90478 3.96494 0.201686 0.098939 0.054584 4.03287 5.39605 4.01201 -0.754474 0.536786 0.401159 4.91960 3.11613 5.47854 -1.370585 0.393847 0.135814 ----------------------------------------------------------------------------------- total drift: -0.017494 0.006758 -0.021198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.1614674024 eV energy without entropy= -63.1730638451 energy(sigma->0) = -63.16533288 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.634 0.938 0.490 2.062 2 0.603 0.903 0.501 2.006 3 1.049 1.852 0.039 2.940 4 1.476 3.749 0.006 5.232 5 1.477 3.741 0.006 5.224 6 1.476 3.746 0.006 5.229 7 1.476 3.730 0.005 5.211 8 1.474 3.746 0.006 5.226 9 1.493 3.653 0.012 5.158 10 1.475 3.748 0.006 5.229 11 1.495 3.638 0.009 5.142 12 1.476 3.730 0.006 5.212 -------------------------------------------------- tot 15.60 37.17 1.09 53.87 total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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): 182.229 User time (sec): 181.321 System time (sec): 0.908 Elapsed time (sec): 182.350 Maximum memory used (kb): 908576. Average memory used (kb): N/A Minor page faults: 173693 Major page faults: 0 Voluntary context switches: 2228