vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:30:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.303 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.72 2 0.296 0.422 0.535- 8 1.58 7 1.58 10 1.60 3 1.74 3 0.362 0.584 0.529- 9 1.44 1 1.72 2 1.74 4 0.319 0.821 0.405- 1 1.58 5 0.386 0.824 0.651- 1 1.58 6 0.150 0.739 0.584- 1 1.58 7 0.160 0.455 0.609- 2 1.58 8 0.375 0.316 0.622- 2 1.58 9 0.497 0.607 0.486- 3 1.44 10 0.258 0.353 0.397- 2 1.60 11 0.509 0.373 0.397- 12 1.42 12 0.610 0.331 0.487- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.302607620 0.744957060 0.543110150 0.295953780 0.422235570 0.535469960 0.361694550 0.583752860 0.529445080 0.319177930 0.821225510 0.405489530 0.386493280 0.824410570 0.651083320 0.150335900 0.739239170 0.584160730 0.159636270 0.455085400 0.609325730 0.374839700 0.316269720 0.621698680 0.497250120 0.607493000 0.486153330 0.257769580 0.353201460 0.396559150 0.508530950 0.373391200 0.397397490 0.610114060 0.331490290 0.487377590 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) 0.30260762 0.74495706 0.54311015 0.29595378 0.42223557 0.53546996 0.36169455 0.58375286 0.52944508 0.31917793 0.82122551 0.40548953 0.38649328 0.82441057 0.65108332 0.15033590 0.73923917 0.58416073 0.15963627 0.45508540 0.60932573 0.37483970 0.31626972 0.62169868 0.49725012 0.60749300 0.48615333 0.25776958 0.35320146 0.39655915 0.50853095 0.37339120 0.39739749 0.61011406 0.33149029 0.48737759 position of ions in cartesian coordinates (Angst): 3.02607620 7.44957060 5.43110150 2.95953780 4.22235570 5.35469960 3.61694550 5.83752860 5.29445080 3.19177930 8.21225510 4.05489530 3.86493280 8.24410570 6.51083320 1.50335900 7.39239170 5.84160730 1.59636270 4.55085400 6.09325730 3.74839700 3.16269720 6.21698680 4.97250120 6.07493000 4.86153330 2.57769580 3.53201460 3.96559150 5.08530950 3.73391200 3.97397490 6.10114060 3.31490290 4.87377590 -------------------------------------------------------------------------------------------------------- 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 2269 Maximum index for augmentation-charges 4066 (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) : 0.8052054E+03 (-0.2580541E+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 = 1824.05020483 -Hartree energ DENC = -7324.55563090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65192978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00485704 eigenvalues EBANDS = -442.75009626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 805.20541907 eV energy without entropy = 805.21027611 energy(sigma->0) = 805.20703808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6966941E+03 (-0.6800645E+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 = 1824.05020483 -Hartree energ DENC = -7324.55563090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65192978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00115976 eigenvalues EBANDS = -1139.45025837 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.51127376 eV energy without entropy = 108.51011400 energy(sigma->0) = 108.51088717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1681997E+03 (-0.1675925E+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 = 1824.05020483 -Hartree energ DENC = -7324.55563090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65192978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144952 eigenvalues EBANDS = -1307.65025038 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68842849 eV energy without entropy = -59.68987801 energy(sigma->0) = -59.68891167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5142651E+01 (-0.5128396E+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 = 1824.05020483 -Hartree energ DENC = -7324.55563090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65192978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01441810 eigenvalues EBANDS = -1312.80587042 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.83107995 eV energy without entropy = -64.84549805 energy(sigma->0) = -64.83588598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.5876709E-01 (-0.5865056E-01) number of electron 75.9999959 magnetization augmentation part 11.8872350 magnetization Broyden mixing: rms(total) = 0.20646E+01 rms(broyden)= 0.20563E+01 rms(prec ) = 0.23534E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7324.55563090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65192978 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01441688 eigenvalues EBANDS = -1312.86463628 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88984704 eV energy without entropy = -64.90426392 energy(sigma->0) = -64.89465266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5167888E+01 (-0.1778351E+01) number of electron 75.9999962 magnetization augmentation part 11.2059337 magnetization Broyden mixing: rms(total) = 0.10795E+01 rms(broyden)= 0.10788E+01 rms(prec ) = 0.11416E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 1.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7411.08394641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50938092 PAW double counting = 6524.45226053 -6538.57182118 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1224.82213761 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72195878 eV energy without entropy = -59.73355513 energy(sigma->0) = -59.72582423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2682782E+00 (-0.1298079E+00) number of electron 75.9999962 magnetization augmentation part 11.1558871 magnetization Broyden mixing: rms(total) = 0.42351E+00 rms(broyden)= 0.42344E+00 rms(prec ) = 0.45763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 1.1107 1.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7426.26519055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60724848 PAW double counting = 8023.55869696 -8036.64500460 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1211.50373578 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45368055 eV energy without entropy = -59.46527687 energy(sigma->0) = -59.45754599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2074336E-01 (-0.1813180E-01) number of electron 75.9999963 magnetization augmentation part 11.1636746 magnetization Broyden mixing: rms(total) = 0.12302E+00 rms(broyden)= 0.12300E+00 rms(prec ) = 0.13997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 2.3033 1.1208 1.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7432.60140368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04824094 PAW double counting = 8858.11276876 -8870.55214441 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1206.23470373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43293719 eV energy without entropy = -59.44453351 energy(sigma->0) = -59.43680263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.4663961E-02 (-0.2480094E-02) number of electron 75.9999962 magnetization augmentation part 11.1606020 magnetization Broyden mixing: rms(total) = 0.35162E-01 rms(broyden)= 0.35092E-01 rms(prec ) = 0.43013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 2.3850 1.4591 0.9959 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7437.03820164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32253345 PAW double counting = 9131.18644055 -9143.41323346 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1202.28944502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43760115 eV energy without entropy = -59.44919750 energy(sigma->0) = -59.44146660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1840869E-02 (-0.5937563E-03) number of electron 75.9999962 magnetization augmentation part 11.1591440 magnetization Broyden mixing: rms(total) = 0.17591E-01 rms(broyden)= 0.17586E-01 rms(prec ) = 0.23906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.4074 1.7689 1.0250 1.0250 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7438.25550553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37317605 PAW double counting = 9127.88456991 -9140.08307037 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.15291709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43944201 eV energy without entropy = -59.45103841 energy(sigma->0) = -59.44330748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.1487388E-02 (-0.1409584E-03) number of electron 75.9999962 magnetization augmentation part 11.1602622 magnetization Broyden mixing: rms(total) = 0.66005E-02 rms(broyden)= 0.65910E-02 rms(prec ) = 0.12583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 2.3959 2.1609 1.1563 1.0137 1.0098 1.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7438.88213765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38439152 PAW double counting = 9109.54478323 -9121.73336179 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1200.54890979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44092940 eV energy without entropy = -59.45252587 energy(sigma->0) = -59.44479489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1422015E-02 (-0.2899534E-04) number of electron 75.9999962 magnetization augmentation part 11.1598032 magnetization Broyden mixing: rms(total) = 0.28873E-02 rms(broyden)= 0.28847E-02 rms(prec ) = 0.76729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 2.8077 2.4641 1.5233 1.1097 0.9793 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7439.52421200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40076453 PAW double counting = 9099.95206862 -9112.14218036 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1199.92309742 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44235142 eV energy without entropy = -59.45394802 energy(sigma->0) = -59.44621695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1498944E-02 (-0.2198373E-04) number of electron 75.9999962 magnetization augmentation part 11.1596155 magnetization Broyden mixing: rms(total) = 0.23739E-02 rms(broyden)= 0.23733E-02 rms(prec ) = 0.47040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 2.8499 2.3892 1.9206 1.1592 0.9930 0.9930 0.9800 0.9800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.11967118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41070926 PAW double counting = 9093.87743761 -9106.06771905 entropy T*S EENTRO = 0.01159679 eigenvalues EBANDS = -1199.33891241 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44385036 eV energy without entropy = -59.45544716 energy(sigma->0) = -59.44771596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.9156547E-03 (-0.1302936E-04) number of electron 75.9999962 magnetization augmentation part 11.1595466 magnetization Broyden mixing: rms(total) = 0.11989E-02 rms(broyden)= 0.11979E-02 rms(prec ) = 0.27480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 3.2474 2.3417 2.3417 1.3111 0.9460 1.0638 1.0638 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.41614394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41293522 PAW double counting = 9098.93447564 -9111.12328064 entropy T*S EENTRO = 0.01159694 eigenvalues EBANDS = -1199.04705785 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44476602 eV energy without entropy = -59.45636296 energy(sigma->0) = -59.44863166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 759 total energy-change (2. order) :-0.4705994E-03 (-0.4518106E-05) number of electron 75.9999962 magnetization augmentation part 11.1596178 magnetization Broyden mixing: rms(total) = 0.70743E-03 rms(broyden)= 0.70590E-03 rms(prec ) = 0.14880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7307 4.4911 2.6730 2.3513 1.7089 0.9672 0.9672 1.1439 0.9460 1.0290 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.63802460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41379168 PAW double counting = 9100.15018019 -9112.33813701 entropy T*S EENTRO = 0.01159704 eigenvalues EBANDS = -1198.82735254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44523662 eV energy without entropy = -59.45683366 energy(sigma->0) = -59.44910230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1861412E-03 (-0.1253541E-05) number of electron 75.9999962 magnetization augmentation part 11.1596254 magnetization Broyden mixing: rms(total) = 0.45879E-03 rms(broyden)= 0.45855E-03 rms(prec ) = 0.93700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7770 5.0190 2.7743 2.4150 1.9825 1.3819 0.9708 0.9708 1.0262 1.0262 0.9900 0.9900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.72602021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41370788 PAW double counting = 9100.13722578 -9112.32550671 entropy T*S EENTRO = 0.01159708 eigenvalues EBANDS = -1198.73913519 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44542276 eV energy without entropy = -59.45701984 energy(sigma->0) = -59.44928845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1789716E-03 (-0.1271639E-05) number of electron 75.9999962 magnetization augmentation part 11.1595892 magnetization Broyden mixing: rms(total) = 0.29015E-03 rms(broyden)= 0.28972E-03 rms(prec ) = 0.51073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8651 6.0899 2.9846 2.4325 2.3050 1.5829 0.9611 0.9611 1.1744 1.0114 1.0114 0.9336 0.9336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.76785600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41380692 PAW double counting = 9100.12254967 -9112.31134740 entropy T*S EENTRO = 0.01159708 eigenvalues EBANDS = -1198.69706060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44560173 eV energy without entropy = -59.45719881 energy(sigma->0) = -59.44946742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.5860472E-04 (-0.3261320E-06) number of electron 75.9999962 magnetization augmentation part 11.1595925 magnetization Broyden mixing: rms(total) = 0.18330E-03 rms(broyden)= 0.18316E-03 rms(prec ) = 0.30946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9182 6.6606 2.8668 2.8668 2.5484 1.6865 0.9705 0.9705 1.2232 1.2232 1.0811 1.0811 0.8791 0.8791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.77762135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41370618 PAW double counting = 9099.91870197 -9112.10756569 entropy T*S EENTRO = 0.01159708 eigenvalues EBANDS = -1198.68718713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44566033 eV energy without entropy = -59.45725741 energy(sigma->0) = -59.44952603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 507 total energy-change (2. order) :-0.4199859E-04 (-0.2629282E-06) number of electron 75.9999962 magnetization augmentation part 11.1596053 magnetization Broyden mixing: rms(total) = 0.11225E-03 rms(broyden)= 0.11214E-03 rms(prec ) = 0.15853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9435 7.1904 3.6583 2.6468 2.4127 1.9405 1.2877 1.2877 0.9708 0.9708 1.0648 1.0648 0.9873 0.8631 0.8631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.78074469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41354730 PAW double counting = 9099.61784986 -9111.80661406 entropy T*S EENTRO = 0.01159707 eigenvalues EBANDS = -1198.68404644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44570233 eV energy without entropy = -59.45729941 energy(sigma->0) = -59.44956802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1170929E-04 (-0.7752823E-07) number of electron 75.9999962 magnetization augmentation part 11.1596019 magnetization Broyden mixing: rms(total) = 0.64441E-04 rms(broyden)= 0.64419E-04 rms(prec ) = 0.99137E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9960 7.4445 3.9507 2.6407 2.3370 1.8431 1.8431 1.8588 0.9696 0.9696 1.2406 1.0804 1.0804 0.9532 0.8643 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.78267346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41357330 PAW double counting = 9099.84564130 -9112.03433517 entropy T*S EENTRO = 0.01159707 eigenvalues EBANDS = -1198.68222570 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44571404 eV energy without entropy = -59.45731111 energy(sigma->0) = -59.44957973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 486 total energy-change (2. order) :-0.1030167E-04 (-0.7275829E-07) number of electron 75.9999962 magnetization augmentation part 11.1595924 magnetization Broyden mixing: rms(total) = 0.53413E-04 rms(broyden)= 0.53360E-04 rms(prec ) = 0.69661E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0310 8.0365 4.7203 2.8254 2.5283 2.3655 1.7174 1.2387 1.2387 0.9726 0.9726 1.1166 1.0187 1.0187 1.0048 0.8607 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.78472741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41361648 PAW double counting = 9099.91895383 -9112.10764145 entropy T*S EENTRO = 0.01159707 eigenvalues EBANDS = -1198.68023149 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44572434 eV energy without entropy = -59.45732142 energy(sigma->0) = -59.44959003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1034018E-05 (-0.1514720E-07) number of electron 75.9999962 magnetization augmentation part 11.1595924 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1824.05020483 -Hartree energ DENC = -7440.78440882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41357635 PAW double counting = 9099.89357220 -9112.08221901 entropy T*S EENTRO = 0.01159707 eigenvalues EBANDS = -1198.68055178 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44572538 eV energy without entropy = -59.45732245 energy(sigma->0) = -59.44959107 -------------------------------------------------------------------------------------------------------- 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 -95.5703 2 -95.7430 3 -75.1149 4 -85.5733 5 -85.5775 6 -85.7401 7 -85.6141 8 -85.7584 9 -86.1734 10 -85.6464 11 -87.8647 12 -87.5702 E-fermi : -6.4009 XC(G=0): -2.1802 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.5765 2.00000 2 -30.6336 2.00000 3 -30.3509 2.00000 4 -30.2653 2.00000 5 -29.6977 2.00000 6 -29.6629 2.00000 7 -29.5752 2.00000 8 -29.5371 2.00000 9 -27.3732 2.00000 10 -20.6111 2.00000 11 -15.1039 2.00000 12 -14.6758 2.00000 13 -13.8864 2.00000 14 -13.0074 2.00000 15 -12.8104 2.00000 16 -12.5217 2.00000 17 -12.2073 2.00000 18 -12.0837 2.00000 19 -11.9350 2.00000 20 -11.9190 2.00000 21 -11.7764 2.00000 22 -10.9300 2.00000 23 -10.7338 2.00000 24 -10.6094 2.00000 25 -10.5697 2.00000 26 -10.5150 2.00000 27 -10.4939 2.00000 28 -10.4221 2.00000 29 -10.0755 2.00000 30 -9.9571 2.00000 31 -9.7793 2.00000 32 -9.7433 2.00000 33 -9.5378 2.00000 34 -9.4751 2.00000 35 -9.0622 2.00000 36 -8.9762 2.00000 37 -8.6433 2.00000 38 -6.5686 1.99845 39 -5.6281 -0.00000 40 -2.2400 -0.00000 41 -0.6015 0.00000 42 0.8671 0.00000 43 0.9910 0.00000 44 1.3785 0.00000 45 1.4801 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.5777 2.00000 2 -30.6350 2.00000 3 -30.3524 2.00000 4 -30.2665 2.00000 5 -29.6991 2.00000 6 -29.6639 2.00000 7 -29.5768 2.00000 8 -29.5384 2.00000 9 -27.3748 2.00000 10 -20.6114 2.00000 11 -15.1048 2.00000 12 -14.6764 2.00000 13 -13.8873 2.00000 14 -13.0082 2.00000 15 -12.8116 2.00000 16 -12.5224 2.00000 17 -12.2083 2.00000 18 -12.0845 2.00000 19 -11.9359 2.00000 20 -11.9200 2.00000 21 -11.7776 2.00000 22 -10.9314 2.00000 23 -10.7352 2.00000 24 -10.6109 2.00000 25 -10.5712 2.00000 26 -10.5162 2.00000 27 -10.4956 2.00000 28 -10.4233 2.00000 29 -10.0771 2.00000 30 -9.9586 2.00000 31 -9.7807 2.00000 32 -9.7449 2.00000 33 -9.5392 2.00000 34 -9.4765 2.00000 35 -9.0645 2.00000 36 -8.9786 2.00000 37 -8.6452 2.00000 38 -6.5699 2.00119 39 -5.6328 -0.00000 40 -2.2486 -0.00000 41 -0.5374 0.00000 42 0.7297 0.00000 43 0.9476 0.00000 44 1.3439 0.00000 45 1.5231 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.5777 2.00000 2 -30.6351 2.00000 3 -30.3521 2.00000 4 -30.2661 2.00000 5 -29.6992 2.00000 6 -29.6642 2.00000 7 -29.5767 2.00000 8 -29.5387 2.00000 9 -27.3750 2.00000 10 -20.6113 2.00000 11 -15.1050 2.00000 12 -14.6769 2.00000 13 -13.8868 2.00000 14 -13.0078 2.00000 15 -12.8115 2.00000 16 -12.5225 2.00000 17 -12.2086 2.00000 18 -12.0826 2.00000 19 -11.9366 2.00000 20 -11.9218 2.00000 21 -11.7775 2.00000 22 -10.9314 2.00000 23 -10.7316 2.00000 24 -10.6100 2.00000 25 -10.5681 2.00000 26 -10.5169 2.00000 27 -10.5002 2.00000 28 -10.4242 2.00000 29 -10.0780 2.00000 30 -9.9591 2.00000 31 -9.7803 2.00000 32 -9.7452 2.00000 33 -9.5391 2.00000 34 -9.4772 2.00000 35 -9.0647 2.00000 36 -8.9789 2.00000 37 -8.6454 2.00000 38 -6.5696 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-2.179 0.088 0.000 0.781 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 965.88915 2100.44792 -1242.29184 -363.65398 102.75594 -345.13843 Hartree 2666.73048 3963.71886 810.33482 -282.41453 112.07551 -318.50373 E(xc) -407.66919 -408.52985 -408.45985 -0.04558 -0.04397 -0.11548 Local -4681.59595 -7188.57718 -666.05335 635.53191 -228.11692 679.19396 n-local -301.74913 -307.48670 -309.64092 -1.55775 -2.11724 3.14184 augment 144.98129 156.55033 150.67263 1.98776 2.57411 -4.23271 Kinetic 1585.05002 1652.19731 1634.95890 8.74294 12.77161 -14.56988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.2846961 -11.6006593 -10.4009860 -1.4092329 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-0.022424 0.092584 3.74840 3.16270 6.21699 0.166644 -0.004888 0.185605 4.97250 6.07493 4.86153 0.147179 -0.123218 0.012630 2.57770 3.53201 3.96559 0.059544 0.236302 0.133746 5.08531 3.73391 3.97397 0.127263 -0.275762 -0.315268 6.10114 3.31490 4.87378 0.337177 -0.040917 0.036862 ----------------------------------------------------------------------------------- total drift: 0.008039 0.006322 -0.013411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4457253764 eV energy without entropy= -59.4573224508 energy(sigma->0) = -59.44959107 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.627 0.964 0.519 2.111 2 0.621 0.945 0.502 2.068 3 0.978 2.091 0.020 3.089 4 1.475 3.752 0.006 5.232 5 1.475 3.751 0.006 5.232 6 1.475 3.751 0.006 5.232 7 1.475 3.753 0.006 5.233 8 1.475 3.753 0.006 5.234 9 1.492 3.643 0.010 5.145 10 1.475 3.745 0.006 5.226 11 1.510 3.547 0.011 5.068 12 1.511 3.534 0.011 5.056 -------------------------------------------------- tot 15.59 37.23 1.11 53.93 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): 180.980 User time (sec): 180.045 System time (sec): 0.936 Elapsed time (sec): 181.737 Maximum memory used (kb): 914864. Average memory used (kb): N/A Minor page faults: 172908 Major page faults: 0 Voluntary context switches: 4552