./iterations/neb0_image02_iter87_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status: finishedvasp.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 03:54:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.303 0.745 0.540- 5 1.58 6 1.58 4 1.58 3 1.73 2 0.295 0.427 0.536- 7 1.59 8 1.59 10 1.60 3 1.73 3 0.366 0.585 0.527- 9 1.44 1 1.73 2 1.73 4 0.318 0.824 0.403- 1 1.58 5 0.382 0.825 0.651- 1 1.58 6 0.149 0.739 0.578- 1 1.58 7 0.159 0.462 0.611- 2 1.59 8 0.373 0.320 0.624- 2 1.59 9 0.507 0.598 0.504- 3 1.44 10 0.253 0.362 0.396- 2 1.60 11 0.502 0.356 0.397- 12 1.43 12 0.617 0.330 0.479- 11 1.43 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) 0.302765830 0.745443760 0.539917730 0.295113550 0.426829610 0.536015590 0.365708240 0.584745110 0.527204710 0.317916330 0.824202770 0.403237520 0.382443980 0.824690350 0.651266750 0.149301970 0.738543460 0.577783070 0.159235770 0.461604340 0.610585170 0.373139640 0.320158800 0.624454970 0.507062620 0.598334680 0.503658470 0.252836580 0.361988950 0.396457440 0.502308820 0.356351590 0.397343200 0.616570390 0.329858370 0.479346100 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) 0.30276583 0.74544376 0.53991773 0.29511355 0.42682961 0.53601559 0.36570824 0.58474511 0.52720471 0.31791633 0.82420277 0.40323752 0.38244398 0.82469035 0.65126675 0.14930197 0.73854346 0.57778307 0.15923577 0.46160434 0.61058517 0.37313964 0.32015880 0.62445497 0.50706262 0.59833468 0.50365847 0.25283658 0.36198895 0.39645744 0.50230882 0.35635159 0.39734320 0.61657039 0.32985837 0.47934610 position of ions in cartesian coordinates (Angst): 3.02765830 7.45443760 5.39917730 2.95113550 4.26829610 5.36015590 3.65708240 5.84745110 5.27204710 3.17916330 8.24202770 4.03237520 3.82443980 8.24690350 6.51266750 1.49301970 7.38543460 5.77783070 1.59235770 4.61604340 6.10585170 3.73139640 3.20158800 6.24454970 5.07062620 5.98334680 5.03658470 2.52836580 3.61988950 3.96457440 5.02308820 3.56351590 3.97343200 6.16570390 3.29858370 4.79346100 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8024910E+03 (-0.2581339E+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 = 1777.58019456 -Hartree energ DENC = -7279.79242339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54031851 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00832563 eigenvalues EBANDS = -443.65933165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.49095232 eV energy without entropy = 802.48262668 energy(sigma->0) = 802.48817711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6960189E+03 (-0.6785358E+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 = 1777.58019456 -Hartree energ DENC = -7279.79242339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54031851 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00704711 eigenvalues EBANDS = -1139.67697817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.47202728 eV energy without entropy = 106.46498016 energy(sigma->0) = 106.46967824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1664202E+03 (-0.1660037E+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 = 1777.58019456 -Hartree energ DENC = -7279.79242339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54031851 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.09154247 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.94813465 eV energy without entropy = -59.94958413 energy(sigma->0) = -59.94861781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4940458E+01 (-0.4927534E+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 = 1777.58019456 -Hartree energ DENC = -7279.79242339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54031851 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01287218 eigenvalues EBANDS = -1311.04342352 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88859300 eV energy without entropy = -64.90146518 energy(sigma->0) = -64.89288373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.5821099E-01 (-0.5810258E-01) number of electron 76.0000124 magnetization augmentation part 11.8798414 magnetization Broyden mixing: rms(total) = 0.20549E+01 rms(broyden)= 0.20455E+01 rms(prec ) = 0.23442E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7279.79242339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54031851 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01288387 eigenvalues EBANDS = -1311.10164619 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.94680398 eV energy without entropy = -64.95968785 energy(sigma->0) = -64.95109861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5159604E+01 (-0.1775636E+01) number of electron 76.0000117 magnetization augmentation part 11.1992516 magnetization Broyden mixing: rms(total) = 0.10812E+01 rms(broyden)= 0.10804E+01 rms(prec ) = 0.11427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 1.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7365.95750571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37679934 PAW double counting = 6509.14587399 -6523.24030494 entropy T*S EENTRO = 0.01159680 eigenvalues EBANDS = -1223.43635749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.78719966 eV energy without entropy = -59.79879646 energy(sigma->0) = -59.79106526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.2654040E+00 (-0.1237925E+00) number of electron 76.0000117 magnetization augmentation part 11.1519092 magnetization Broyden mixing: rms(total) = 0.42073E+00 rms(broyden)= 0.42066E+00 rms(prec ) = 0.45511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 1.0996 1.7416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7380.49787023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44016856 PAW double counting = 7989.16835512 -8002.22974713 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1210.72699667 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52179567 eV energy without entropy = -59.53339200 energy(sigma->0) = -59.52566111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1858556E-01 (-0.1709604E-01) number of electron 76.0000118 magnetization augmentation part 11.1565996 magnetization Broyden mixing: rms(total) = 0.12847E+00 rms(broyden)= 0.12844E+00 rms(prec ) = 0.14497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 2.3117 1.1154 1.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7386.87055633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88880478 PAW double counting = 8786.29223855 -8798.72600383 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1205.41198800 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50321011 eV energy without entropy = -59.51480648 energy(sigma->0) = -59.50707556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5955006E-02 (-0.2297686E-02) number of electron 76.0000117 magnetization augmentation part 11.1549120 magnetization Broyden mixing: rms(total) = 0.34849E-01 rms(broyden)= 0.34767E-01 rms(prec ) = 0.41935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 2.3862 1.4410 1.0078 0.9214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7391.21743780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16417254 PAW double counting = 9074.88940762 -9087.08392626 entropy T*S EENTRO = 0.01159701 eigenvalues EBANDS = -1201.58567657 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50916511 eV energy without entropy = -59.52076212 energy(sigma->0) = -59.51303078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1999235E-02 (-0.5653270E-03) number of electron 76.0000117 magnetization augmentation part 11.1529895 magnetization Broyden mixing: rms(total) = 0.17908E-01 rms(broyden)= 0.17902E-01 rms(prec ) = 0.23345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 2.3987 1.7668 1.0158 1.0158 0.9656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7392.38353512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21466129 PAW double counting = 9069.48268494 -9081.65014756 entropy T*S EENTRO = 0.01159796 eigenvalues EBANDS = -1200.49912421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51116435 eV energy without entropy = -59.52276231 energy(sigma->0) = -59.51503034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1563723E-02 (-0.1279586E-03) number of electron 76.0000117 magnetization augmentation part 11.1540479 magnetization Broyden mixing: rms(total) = 0.67073E-02 rms(broyden)= 0.66968E-02 rms(prec ) = 0.11855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.4027 2.1152 1.1304 0.9789 1.0055 1.0055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7392.95061817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22459532 PAW double counting = 9049.08135980 -9061.23828175 entropy T*S EENTRO = 0.01159903 eigenvalues EBANDS = -1199.95408066 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51272807 eV energy without entropy = -59.52432711 energy(sigma->0) = -59.51659442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1281628E-02 (-0.2267392E-04) number of electron 76.0000117 magnetization augmentation part 11.1536598 magnetization Broyden mixing: rms(total) = 0.29704E-02 rms(broyden)= 0.29681E-02 rms(prec ) = 0.72815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.6689 2.5031 1.4693 1.0805 0.9318 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7393.50216492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23962136 PAW double counting = 9040.21286811 -9052.37015214 entropy T*S EENTRO = 0.01160062 eigenvalues EBANDS = -1199.41848109 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51400970 eV energy without entropy = -59.52561032 energy(sigma->0) = -59.51787657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1354666E-02 (-0.1805348E-04) number of electron 76.0000117 magnetization augmentation part 11.1534140 magnetization Broyden mixing: rms(total) = 0.21794E-02 rms(broyden)= 0.21783E-02 rms(prec ) = 0.44953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.8441 2.4183 1.7683 0.9951 0.9951 1.1433 0.9641 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.03349055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24941529 PAW double counting = 9033.29114601 -9045.44892188 entropy T*S EENTRO = 0.01160246 eigenvalues EBANDS = -1198.89781406 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51536437 eV energy without entropy = -59.52696682 energy(sigma->0) = -59.51923185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7685268E-03 (-0.9315033E-05) number of electron 76.0000117 magnetization augmentation part 11.1534139 magnetization Broyden mixing: rms(total) = 0.14151E-02 rms(broyden)= 0.14143E-02 rms(prec ) = 0.29622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 2.9822 2.3147 2.3147 1.2501 0.9712 0.9712 1.0553 1.0553 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.28096581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25155115 PAW double counting = 9036.26140037 -9048.41789454 entropy T*S EENTRO = 0.01160362 eigenvalues EBANDS = -1198.65452603 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51613289 eV energy without entropy = -59.52773651 energy(sigma->0) = -59.52000077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5669944E-03 (-0.5391564E-05) number of electron 76.0000117 magnetization augmentation part 11.1534027 magnetization Broyden mixing: rms(total) = 0.70934E-03 rms(broyden)= 0.70736E-03 rms(prec ) = 0.14806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6734 4.1982 2.6401 2.3370 1.6515 0.9682 0.9682 1.0607 1.0607 1.0144 0.8349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.52353039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25297599 PAW double counting = 9039.30363656 -9051.45937518 entropy T*S EENTRO = 0.01160487 eigenvalues EBANDS = -1198.41471008 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51669989 eV energy without entropy = -59.52830476 energy(sigma->0) = -59.52056818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1715375E-03 (-0.1608296E-05) number of electron 76.0000117 magnetization augmentation part 11.1534346 magnetization Broyden mixing: rms(total) = 0.47628E-03 rms(broyden)= 0.47605E-03 rms(prec ) = 0.92590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 4.7684 2.7197 2.3667 1.9126 0.9657 0.9657 1.1918 1.1224 1.0617 0.8567 0.9371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.62584925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25302577 PAW double counting = 9039.02630913 -9051.18208734 entropy T*S EENTRO = 0.01160537 eigenvalues EBANDS = -1198.31257346 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51687142 eV energy without entropy = -59.52847679 energy(sigma->0) = -59.52073988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1389729E-03 (-0.1003838E-05) number of electron 76.0000117 magnetization augmentation part 11.1534128 magnetization Broyden mixing: rms(total) = 0.24533E-03 rms(broyden)= 0.24504E-03 rms(prec ) = 0.50853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8240 5.8327 2.7870 2.3123 2.3123 1.5564 0.9638 0.9638 1.2076 1.0633 1.0633 0.8533 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.66540367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25306373 PAW double counting = 9038.88622548 -9051.04243303 entropy T*S EENTRO = 0.01160541 eigenvalues EBANDS = -1198.27276666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51701040 eV energy without entropy = -59.52861581 energy(sigma->0) = -59.52087887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.7374599E-04 (-0.4480227E-06) number of electron 76.0000117 magnetization augmentation part 11.1534112 magnetization Broyden mixing: rms(total) = 0.13184E-03 rms(broyden)= 0.13175E-03 rms(prec ) = 0.27182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 6.8002 3.2055 2.7619 2.4786 1.7497 0.9651 0.9651 1.2326 1.2326 1.0973 1.0227 0.8730 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.68079335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25301565 PAW double counting = 9038.57177001 -9050.72813548 entropy T*S EENTRO = 0.01160541 eigenvalues EBANDS = -1198.25724474 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51708414 eV energy without entropy = -59.52868956 energy(sigma->0) = -59.52095261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 518 total energy-change (2. order) :-0.4072057E-04 (-0.2795435E-06) number of electron 76.0000117 magnetization augmentation part 11.1534159 magnetization Broyden mixing: rms(total) = 0.10444E-03 rms(broyden)= 0.10438E-03 rms(prec ) = 0.14744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9322 7.0652 3.6054 2.5884 2.2895 1.9281 1.3378 1.3378 0.9675 0.9675 1.0967 1.0967 1.0237 0.8736 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.68626408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25292156 PAW double counting = 9038.47375669 -9050.63004181 entropy T*S EENTRO = 0.01160539 eigenvalues EBANDS = -1198.25180097 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51712486 eV energy without entropy = -59.52873026 energy(sigma->0) = -59.52099333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1039409E-04 (-0.7401991E-07) number of electron 76.0000117 magnetization augmentation part 11.1534091 magnetization Broyden mixing: rms(total) = 0.49449E-04 rms(broyden)= 0.49403E-04 rms(prec ) = 0.84781E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0498 7.6640 4.2408 2.9084 2.4884 2.2882 1.6993 1.3307 1.3307 0.9650 0.9650 1.0908 1.0908 0.9351 0.8746 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.68797530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25294690 PAW double counting = 9038.72434100 -9050.88057836 entropy T*S EENTRO = 0.01160539 eigenvalues EBANDS = -1198.25017323 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51713526 eV energy without entropy = -59.52874065 energy(sigma->0) = -59.52100372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.9701998E-05 (-0.7757750E-07) number of electron 76.0000117 magnetization augmentation part 11.1534091 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1777.58019456 -Hartree energ DENC = -7394.68897461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25292311 PAW double counting = 9038.67862999 -9050.83482448 entropy T*S EENTRO = 0.01160539 eigenvalues EBANDS = -1198.24920271 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51714496 eV energy without entropy = -59.52875035 energy(sigma->0) = -59.52101342 -------------------------------------------------------------------------------------------------------- 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 -95.6389 2 -95.7579 3 -75.1602 4 -85.6197 5 -85.6195 6 -85.7485 7 -85.5743 8 -85.7128 9 -86.1939 10 -85.7282 11 -87.7959 12 -87.4871 E-fermi : -6.4189 XC(G=0): -2.1886 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------- total drift: 0.006643 0.016930 -0.011478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5171449600 eV energy without entropy= -59.5287503540 energy(sigma->0) = -59.52101342 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.959 0.512 2.096 2 0.622 0.943 0.497 2.062 3 0.974 2.098 0.020 3.092 4 1.475 3.750 0.006 5.231 5 1.475 3.751 0.006 5.231 6 1.475 3.749 0.006 5.230 7 1.475 3.751 0.006 5.232 8 1.475 3.747 0.006 5.228 9 1.492 3.640 0.010 5.142 10 1.476 3.745 0.006 5.226 11 1.510 3.543 0.010 5.063 12 1.511 3.530 0.010 5.052 -------------------------------------------------- tot 15.59 37.20 1.10 53.89 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 175.431 User time (sec): 174.575 System time (sec): 0.856 Elapsed time (sec): 175.646 Maximum memory used (kb): 915396. Average memory used (kb): N/A Minor page faults: 156367 Major page faults: 0 Voluntary context switches: 3790