vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:38:38 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 0.310 0.761 0.538- 6 1.58 4 1.59 5 1.59 3 1.84 2 0.313 0.386 0.532- 8 1.56 10 1.57 7 1.59 11 2.07 3 2.17 3 0.380 0.592 0.523- 9 1.44 1 1.84 2 2.17 4 0.317 0.846 0.404- 1 1.59 5 0.385 0.846 0.650- 1 1.59 6 0.159 0.738 0.579- 1 1.58 7 0.186 0.441 0.609- 2 1.59 8 0.346 0.265 0.626- 2 1.56 9 0.511 0.635 0.481- 3 1.44 10 0.259 0.324 0.398- 2 1.57 11 0.476 0.410 0.406- 12 1.64 2 2.07 12 0.583 0.328 0.500- 11 1.64 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) 0.310316230 0.761366560 0.538139060 0.313483690 0.385521880 0.531861480 0.379675340 0.591577520 0.522557180 0.317051350 0.845695380 0.403943850 0.384741160 0.846433780 0.650136940 0.159208950 0.738471550 0.579373420 0.185808890 0.440666030 0.609358470 0.345843640 0.265229100 0.626116540 0.510771670 0.635295750 0.480806610 0.259195720 0.324335900 0.398418510 0.475621530 0.409699170 0.406179790 0.582685560 0.328459180 0.500378890 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) 0.31031623 0.76136656 0.53813906 0.31348369 0.38552188 0.53186148 0.37967534 0.59157752 0.52255718 0.31705135 0.84569538 0.40394385 0.38474116 0.84643378 0.65013694 0.15920895 0.73847155 0.57937342 0.18580889 0.44066603 0.60935847 0.34584364 0.26522910 0.62611654 0.51077167 0.63529575 0.48080661 0.25919572 0.32433590 0.39841851 0.47562153 0.40969917 0.40617979 0.58268556 0.32845918 0.50037889 position of ions in cartesian coordinates (Angst): 3.10316230 7.61366560 5.38139060 3.13483690 3.85521880 5.31861480 3.79675340 5.91577520 5.22557180 3.17051350 8.45695380 4.03943850 3.84741160 8.46433780 6.50136940 1.59208950 7.38471550 5.79373420 1.85808890 4.40666030 6.09358470 3.45843640 2.65229100 6.26116540 5.10771670 6.35295750 4.80806610 2.59195720 3.24335900 3.98418510 4.75621530 4.09699170 4.06179790 5.82685560 3.28459180 5.00378890 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2280 Maximum index for augmentation-charges 4055 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7890496E+03 (-0.2585670E+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 = 1732.85276149 -Hartree energ DENC = -7243.74190422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75162990 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00329035 eigenvalues EBANDS = -447.63006476 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 789.04958142 eV energy without entropy = 789.04629107 energy(sigma->0) = 789.04848464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6839970E+03 (-0.6658079E+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 = 1732.85276149 -Hartree energ DENC = -7243.74190422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75162990 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145591 eigenvalues EBANDS = -1131.62522560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.05258614 eV energy without entropy = 105.05113023 energy(sigma->0) = 105.05210084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1626023E+03 (-0.1620122E+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 = 1732.85276149 -Hartree energ DENC = -7243.74190422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75162990 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00981284 eigenvalues EBANDS = -1294.23591439 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.54974572 eV energy without entropy = -57.55955856 energy(sigma->0) = -57.55301666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4904452E+01 (-0.4870025E+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 = 1732.85276149 -Hartree energ DENC = -7243.74190422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75162990 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02556514 eigenvalues EBANDS = -1299.15611888 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45419791 eV energy without entropy = -62.47976305 energy(sigma->0) = -62.46271962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1113208E+00 (-0.1117619E+00) number of electron 76.0000051 magnetization augmentation part 11.8604676 magnetization Broyden mixing: rms(total) = 0.19478E+01 rms(broyden)= 0.19413E+01 rms(prec ) = 0.22475E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7243.74190422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75162990 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04046277 eigenvalues EBANDS = -1299.28233727 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.56551867 eV energy without entropy = -62.60598144 energy(sigma->0) = -62.57900626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) : 0.2418287E+01 (-0.4379873E+01) number of electron 76.0000027 magnetization augmentation part 11.4708927 magnetization Broyden mixing: rms(total) = 0.16745E+01 rms(broyden)= 0.16690E+01 rms(prec ) = 0.22966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6114 0.6114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7330.37629639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58642499 PAW double counting = 6398.68923347 -6412.79012283 entropy T*S EENTRO = 0.01159730 eigenvalues EBANDS = -1213.85333324 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.14723143 eV energy without entropy = -60.15882873 energy(sigma->0) = -60.15109719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 969 total energy-change (2. order) : 0.5366390E+00 (-0.6082559E+01) number of electron 76.0000051 magnetization augmentation part 11.0119417 magnetization Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11828E+01 rms(prec ) = 0.14657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8164 1.3360 0.2967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7347.02571807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63465856 PAW double counting = 6883.27741318 -6897.46761649 entropy T*S EENTRO = 0.02209512 eigenvalues EBANDS = -1197.63669001 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61059244 eV energy without entropy = -59.63268756 energy(sigma->0) = -59.61795748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.1093535E+01 (-0.1399515E+00) number of electron 76.0000058 magnetization augmentation part 11.0141398 magnetization Broyden mixing: rms(total) = 0.79843E+00 rms(broyden)= 0.79789E+00 rms(prec ) = 0.10437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.3614 0.8156 1.7385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7351.17362493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98472972 PAW double counting = 7823.37268638 -7836.45408128 entropy T*S EENTRO = 0.01166566 eigenvalues EBANDS = -1193.84369811 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.51705729 eV energy without entropy = -58.52872295 energy(sigma->0) = -58.52094584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) : 0.7080864E+00 (-0.1533708E+00) number of electron 76.0000048 magnetization augmentation part 11.0642739 magnetization Broyden mixing: rms(total) = 0.44873E+00 rms(broyden)= 0.44838E+00 rms(prec ) = 0.59922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9641 1.9761 0.9651 0.3426 0.5726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7351.62122993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13175426 PAW double counting = 8361.80785089 -8374.19151824 entropy T*S EENTRO = 0.04676810 eigenvalues EBANDS = -1193.56786126 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.80897091 eV energy without entropy = -57.85573901 energy(sigma->0) = -57.82456027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.3855730E+00 (-0.6979423E+00) number of electron 76.0000027 magnetization augmentation part 11.3407095 magnetization Broyden mixing: rms(total) = 0.12129E+01 rms(broyden)= 0.12043E+01 rms(prec ) = 0.17379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 1.8565 1.1290 0.3044 0.5139 0.5139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7352.17901312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15754142 PAW double counting = 8568.82307575 -8580.92698825 entropy T*S EENTRO = 0.04401927 eigenvalues EBANDS = -1193.69844424 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.19454390 eV energy without entropy = -58.23856317 energy(sigma->0) = -58.20921699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.3808611E+00 (-0.1023916E+01) number of electron 76.0000054 magnetization augmentation part 11.0495336 magnetization Broyden mixing: rms(total) = 0.43144E+00 rms(broyden)= 0.41527E+00 rms(prec ) = 0.58964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 2.2538 1.5222 0.9918 0.4544 0.4544 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7353.69524561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28629451 PAW double counting = 8547.15321874 -8559.27265484 entropy T*S EENTRO = 0.01248933 eigenvalues EBANDS = -1191.88305023 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.81368283 eV energy without entropy = -57.82617215 energy(sigma->0) = -57.81784593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.4161782E-01 (-0.1553131E-01) number of electron 76.0000053 magnetization augmentation part 11.0688850 magnetization Broyden mixing: rms(total) = 0.32446E+00 rms(broyden)= 0.32401E+00 rms(prec ) = 0.46181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0277 2.4372 1.8409 1.0422 0.6739 0.4591 0.4591 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7354.29913270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26478469 PAW double counting = 8591.27422749 -8603.25825740 entropy T*S EENTRO = 0.03646019 eigenvalues EBANDS = -1191.45864819 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.85530065 eV energy without entropy = -57.89176084 energy(sigma->0) = -57.86745404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.5924734E-01 (-0.1359052E-01) number of electron 76.0000049 magnetization augmentation part 11.0964389 magnetization Broyden mixing: rms(total) = 0.14388E+00 rms(broyden)= 0.14335E+00 rms(prec ) = 0.20466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 2.5438 1.8807 1.0380 0.6795 0.6795 0.4675 0.4675 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7354.95485512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31351906 PAW double counting = 8578.31842605 -8590.28413335 entropy T*S EENTRO = 0.04260511 eigenvalues EBANDS = -1190.81688034 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.79605331 eV energy without entropy = -57.83865842 energy(sigma->0) = -57.81025501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1100511E-01 (-0.7558201E-02) number of electron 76.0000046 magnetization augmentation part 11.1273655 magnetization Broyden mixing: rms(total) = 0.44113E-01 rms(broyden)= 0.40097E-01 rms(prec ) = 0.56643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 2.5757 2.1021 1.1555 1.1555 1.0919 0.7992 0.4638 0.4638 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7354.93908442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30239883 PAW double counting = 8571.12456684 -8583.07562589 entropy T*S EENTRO = 0.03044025 eigenvalues EBANDS = -1190.83501931 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.80705842 eV energy without entropy = -57.83749867 energy(sigma->0) = -57.81720517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1550903E-01 (-0.4394764E-02) number of electron 76.0000049 magnetization augmentation part 11.1031123 magnetization Broyden mixing: rms(total) = 0.98640E-01 rms(broyden)= 0.98251E-01 rms(prec ) = 0.14154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 2.4428 2.1690 1.3081 1.0748 1.0748 0.9005 0.7014 0.4655 0.4655 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.05054223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29953027 PAW double counting = 8558.32131521 -8570.26126520 entropy T*S EENTRO = 0.03826645 eigenvalues EBANDS = -1190.75513723 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82256745 eV energy without entropy = -57.86083390 energy(sigma->0) = -57.83532293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.3403566E-02 (-0.7268070E-02) number of electron 76.0000046 magnetization augmentation part 11.1358033 magnetization Broyden mixing: rms(total) = 0.85906E-01 rms(broyden)= 0.84558E-01 rms(prec ) = 0.12279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 2.6127 2.2625 1.7185 1.1975 0.8914 0.8914 0.9012 0.2809 0.4653 0.4653 0.5560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7354.97935893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29569875 PAW double counting = 8559.03871686 -8570.97511615 entropy T*S EENTRO = 0.02697188 eigenvalues EBANDS = -1190.81134157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.81916388 eV energy without entropy = -57.84613576 energy(sigma->0) = -57.82815451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.7672341E-03 (-0.2284784E-02) number of electron 76.0000047 magnetization augmentation part 11.1174653 magnetization Broyden mixing: rms(total) = 0.17546E-01 rms(broyden)= 0.16345E-01 rms(prec ) = 0.23533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 2.5918 2.5918 1.7956 1.0710 1.0710 0.9444 0.9444 0.9649 0.2809 0.4649 0.4649 0.4940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.03120514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29584107 PAW double counting = 8557.01959826 -8568.95298834 entropy T*S EENTRO = 0.03261318 eigenvalues EBANDS = -1190.76905542 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.81993112 eV energy without entropy = -57.85254430 energy(sigma->0) = -57.83080218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2419208E-02 (-0.3998237E-03) number of electron 76.0000047 magnetization augmentation part 11.1249800 magnetization Broyden mixing: rms(total) = 0.26103E-01 rms(broyden)= 0.25969E-01 rms(prec ) = 0.37892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 2.8045 2.5302 1.8407 1.8407 1.0592 1.0592 0.9165 0.9165 0.8949 0.2809 0.4649 0.4649 0.4950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.03405345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29341914 PAW double counting = 8556.72373308 -8568.65746767 entropy T*S EENTRO = 0.03003546 eigenvalues EBANDS = -1190.76328217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82235033 eV energy without entropy = -57.85238579 energy(sigma->0) = -57.83236215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.2228647E-03 (-0.7027598E-04) number of electron 76.0000047 magnetization augmentation part 11.1220397 magnetization Broyden mixing: rms(total) = 0.98219E-02 rms(broyden)= 0.97661E-02 rms(prec ) = 0.14134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 3.5248 2.4875 1.9253 1.9253 1.3862 0.9437 0.9437 1.0477 0.8772 0.8772 0.2809 0.4649 0.4649 0.4934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.05450916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29213560 PAW double counting = 8556.08324310 -8568.01778991 entropy T*S EENTRO = 0.03113484 eigenvalues EBANDS = -1190.74205295 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82257319 eV energy without entropy = -57.85370803 energy(sigma->0) = -57.83295147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.4884094E-03 (-0.6739721E-04) number of electron 76.0000047 magnetization augmentation part 11.1190049 magnetization Broyden mixing: rms(total) = 0.73874E-02 rms(broyden)= 0.71752E-02 rms(prec ) = 0.10371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 4.2714 2.4643 2.4643 1.9854 1.1322 1.1322 1.1471 0.9276 0.9276 0.9478 0.9478 0.4649 0.4649 0.2809 0.4942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.08574262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29253745 PAW double counting = 8555.87552411 -8567.81174428 entropy T*S EENTRO = 0.03224528 eigenvalues EBANDS = -1190.71114681 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82306160 eV energy without entropy = -57.85530688 energy(sigma->0) = -57.83381003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1809728E-03 (-0.2964830E-04) number of electron 76.0000047 magnetization augmentation part 11.1210298 magnetization Broyden mixing: rms(total) = 0.42270E-02 rms(broyden)= 0.41687E-02 rms(prec ) = 0.60235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 5.4381 2.4561 2.4561 2.0391 2.0391 0.9652 0.9652 1.1045 1.1045 0.9107 0.9107 0.9083 0.2809 0.4649 0.4649 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.08351237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29207506 PAW double counting = 8556.59682570 -8568.53383248 entropy T*S EENTRO = 0.03157807 eigenvalues EBANDS = -1190.71164183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82324257 eV energy without entropy = -57.85482064 energy(sigma->0) = -57.83376860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.5916340E-04 (-0.2659178E-05) number of electron 76.0000047 magnetization augmentation part 11.1204812 magnetization Broyden mixing: rms(total) = 0.10776E-02 rms(broyden)= 0.10671E-02 rms(prec ) = 0.15471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 5.9658 2.8023 2.4971 1.8844 1.8844 1.3537 1.3537 0.2809 0.4649 0.4649 0.9687 0.9687 0.9569 0.9569 0.9399 0.9399 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.08281403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29186990 PAW double counting = 8556.69427143 -8568.63095591 entropy T*S EENTRO = 0.03174195 eigenvalues EBANDS = -1190.71268037 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82330174 eV energy without entropy = -57.85504369 energy(sigma->0) = -57.83388239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.3616867E-04 (-0.7783940E-06) number of electron 76.0000047 magnetization augmentation part 11.1202021 magnetization Broyden mixing: rms(total) = 0.61276E-03 rms(broyden)= 0.58743E-03 rms(prec ) = 0.83529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 6.8699 2.8021 2.4685 2.4685 1.8693 1.6602 1.1980 0.9600 0.9600 0.2809 0.4649 0.4649 0.9940 0.9940 0.8648 0.8648 0.8752 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.08380101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29182872 PAW double counting = 8556.68852823 -8568.62501399 entropy T*S EENTRO = 0.03182300 eigenvalues EBANDS = -1190.71196814 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82333790 eV energy without entropy = -57.85516091 energy(sigma->0) = -57.83394557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.1834034E-04 (-0.1774884E-06) number of electron 76.0000047 magnetization augmentation part 11.1203149 magnetization Broyden mixing: rms(total) = 0.13178E-03 rms(broyden)= 0.12960E-03 rms(prec ) = 0.19287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 7.2829 3.1804 2.4590 2.4590 1.9374 1.9374 0.2809 0.4649 0.4649 1.0735 1.0735 0.9793 0.9793 1.0231 1.0231 0.9778 0.9778 0.9159 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.08441401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29178282 PAW double counting = 8556.64220109 -8568.57851620 entropy T*S EENTRO = 0.03177831 eigenvalues EBANDS = -1190.71145354 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82335625 eV energy without entropy = -57.85513456 energy(sigma->0) = -57.83394902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1229595E-04 (-0.1022577E-06) number of electron 76.0000047 magnetization augmentation part 11.1202399 magnetization Broyden mixing: rms(total) = 0.31469E-03 rms(broyden)= 0.31307E-03 rms(prec ) = 0.45227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6106 7.4908 3.5576 2.4222 2.4222 2.4397 2.0508 0.2809 0.4649 0.4649 0.9730 0.9730 1.2007 1.2007 1.0807 1.0807 0.9068 0.9068 0.9004 0.9004 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.08597402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29181609 PAW double counting = 8556.57829728 -8568.51462193 entropy T*S EENTRO = 0.03180527 eigenvalues EBANDS = -1190.70995652 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82336854 eV energy without entropy = -57.85517381 energy(sigma->0) = -57.83397030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.3530375E-05 (-0.1485528E-06) number of electron 76.0000047 magnetization augmentation part 11.1202399 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1732.85276149 -Hartree energ DENC = -7355.08614856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29181608 PAW double counting = 8556.56502803 -8568.50140872 entropy T*S EENTRO = 0.03176505 eigenvalues EBANDS = -1190.70968923 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.82337207 eV energy without entropy = -57.85513712 energy(sigma->0) = -57.83396042 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.2039 2 -96.4934 3 -76.1285 4 -86.0440 5 -86.0082 6 -85.9572 7 -85.5656 8 -85.9179 9 -86.8923 10 -85.6377 11 -86.6841 12 -85.4056 E-fermi : -6.6958 XC(G=0): -2.2017 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.2340 2.00000 2 -30.7467 2.00000 3 -30.6185 2.00000 4 -30.3659 2.00000 5 -29.9584 2.00000 6 -29.9325 2.00000 7 -29.7565 2.00000 8 -29.5272 2.00000 9 -27.1225 2.00000 10 -20.2741 2.00000 11 -14.5826 2.00000 12 -14.1897 2.00000 13 -13.1406 2.00000 14 -12.9915 2.00000 15 -12.6500 2.00000 16 -12.3814 2.00000 17 -12.3289 2.00000 18 -12.2338 2.00000 19 -12.0812 2.00000 20 -11.5703 2.00000 21 -11.4021 2.00000 22 -11.0439 2.00000 23 -10.8781 2.00000 24 -10.8423 2.00000 25 -10.8039 2.00000 26 -10.7220 2.00000 27 -10.6045 2.00000 28 -10.2658 2.00000 29 -10.2179 2.00000 30 -10.1148 2.00000 31 -9.8814 2.00000 32 -9.8204 2.00000 33 -9.5498 2.00000 34 -9.4062 2.00000 35 -8.6924 2.00000 36 -8.2967 2.00000 37 -8.2084 2.00000 38 -6.8764 2.02377 39 -6.5137 -0.02647 40 -2.5983 -0.00000 41 -1.9413 -0.00000 42 -0.2160 0.00000 43 0.7305 0.00000 44 1.1018 0.00000 45 1.3982 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.2354 2.00000 2 -30.7478 2.00000 3 -30.6199 2.00000 4 -30.3674 2.00000 5 -29.9597 2.00000 6 -29.9337 2.00000 7 -29.7579 2.00000 8 -29.5283 2.00000 9 -27.1242 2.00000 10 -20.2743 2.00000 11 -14.5833 2.00000 12 -14.1904 2.00000 13 -13.1416 2.00000 14 -12.9927 2.00000 15 -12.6513 2.00000 16 -12.3823 2.00000 17 -12.3296 2.00000 18 -12.2348 2.00000 19 -12.0820 2.00000 20 -11.5716 2.00000 21 -11.4036 2.00000 22 -11.0452 2.00000 23 -10.8797 2.00000 24 -10.8438 2.00000 25 -10.8048 2.00000 26 -10.7234 2.00000 27 -10.6062 2.00000 28 -10.2669 2.00000 29 -10.2190 2.00000 30 -10.1167 2.00000 31 -9.8826 2.00000 32 -9.8219 2.00000 33 -9.5513 2.00000 34 -9.4080 2.00000 35 -8.6940 2.00000 36 -8.2985 2.00000 37 -8.2102 2.00000 38 -6.8773 2.02531 39 -6.5150 -0.02426 40 -2.6007 -0.00000 41 -1.9424 -0.00000 42 -0.1707 0.00000 43 0.7775 0.00000 44 0.9768 0.00000 45 1.2125 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -31.2353 2.00000 2 -30.7478 2.00000 3 -30.6198 2.00000 4 -30.3673 2.00000 5 -29.9598 2.00000 6 -29.9337 2.00000 7 -29.7579 2.00000 8 -29.5287 2.00000 9 -27.1243 2.00000 10 -20.2743 2.00000 11 -14.5856 2.00000 12 -14.1882 2.00000 13 -13.1406 2.00000 14 -12.9926 2.00000 15 -12.6516 2.00000 16 -12.3834 2.00000 17 -12.3282 2.00000 18 -12.2356 2.00000 19 -12.0832 2.00000 20 -11.5712 2.00000 21 -11.4031 2.00000 22 -11.0393 2.00000 23 -10.8824 2.00000 24 -10.8431 2.00000 25 -10.8041 2.00000 26 -10.7278 2.00000 27 -10.6078 2.00000 28 -10.2675 2.00000 29 -10.2195 2.00000 30 -10.1146 2.00000 31 -9.8830 2.00000 32 -9.8220 2.00000 33 -9.5504 2.00000 34 -9.4079 2.00000 35 -8.6948 2.00000 36 -8.2996 2.00000 37 -8.2102 2.00000 38 -6.8769 2.02467 39 -6.5154 -0.02363 40 -2.5829 -0.00000 41 -1.9172 -0.00000 42 -0.3327 0.00000 43 0.6745 0.00000 44 1.1696 0.00000 45 1.3071 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -31.2353 2.00000 2 -30.7479 2.00000 3 -30.6194 2.00000 4 -30.3671 2.00000 5 -29.9600 2.00000 6 -29.9339 2.00000 7 -29.7583 2.00000 8 -29.5284 2.00000 9 -27.1242 2.00000 10 -20.2743 2.00000 11 -14.5831 2.00000 12 -14.1903 2.00000 13 -13.1416 2.00000 14 -12.9927 2.00000 15 -12.6513 2.00000 16 -12.3823 2.00000 17 -12.3300 2.00000 18 -12.2350 2.00000 19 -12.0823 2.00000 20 -11.5716 2.00000 21 -11.4040 2.00000 22 -11.0449 2.00000 23 -10.8794 2.00000 24 -10.8435 2.00000 25 -10.8055 2.00000 26 -10.7231 2.00000 27 -10.6058 2.00000 28 -10.2673 2.00000 29 -10.2191 2.00000 30 -10.1165 2.00000 31 -9.8828 2.00000 32 -9.8221 2.00000 33 -9.5510 2.00000 34 -9.4080 2.00000 35 -8.6937 2.00000 36 -8.2984 2.00000 37 -8.2101 2.00000 38 -6.8777 2.02598 39 -6.5150 -0.02430 40 -2.5986 -0.00000 41 -1.9409 -0.00000 42 -0.1512 0.00000 43 0.6083 0.00000 44 0.9594 0.00000 45 1.3706 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -31.2353 2.00000 2 -30.7479 2.00000 3 -30.6194 2.00000 4 -30.3671 2.00000 5 -29.9595 2.00000 6 -29.9339 2.00000 7 -29.7578 2.00000 8 -29.5285 2.00000 9 -27.1243 2.00000 10 -20.2743 2.00000 11 -14.5856 2.00000 12 -14.1880 2.00000 13 -13.1408 2.00000 14 -12.9925 2.00000 15 -12.6512 2.00000 16 -12.3833 2.00000 17 -12.3279 2.00000 18 -12.2357 2.00000 19 -12.0830 2.00000 20 -11.5711 2.00000 21 -11.4031 2.00000 22 -11.0393 2.00000 23 -10.8824 2.00000 24 -10.8430 2.00000 25 -10.8039 2.00000 26 -10.7278 2.00000 27 -10.6076 2.00000 28 -10.2678 2.00000 29 -10.2191 2.00000 30 -10.1152 2.00000 31 -9.8829 2.00000 32 -9.8220 2.00000 33 -9.5506 2.00000 34 -9.4075 2.00000 35 -8.6947 2.00000 36 -8.2997 2.00000 37 -8.2096 2.00000 38 -6.8767 2.02429 39 -6.5154 -0.02357 40 -2.5835 -0.00000 41 -1.9157 -0.00000 42 -0.2934 0.00000 43 0.8568 0.00000 44 1.0590 0.00000 45 1.1081 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -31.2353 2.00000 2 -30.7481 2.00000 3 -30.6198 2.00000 4 -30.3671 2.00000 5 -29.9595 2.00000 6 -29.9338 2.00000 7 -29.7577 2.00000 8 -29.5285 2.00000 9 -27.1239 2.00000 10 -20.2743 2.00000 11 -14.5858 2.00000 12 -14.1879 2.00000 13 -13.1405 2.00000 14 -12.9927 2.00000 15 -12.6514 2.00000 16 -12.3832 2.00000 17 -12.3279 2.00000 18 -12.2357 2.00000 19 -12.0830 2.00000 20 -11.5712 2.00000 21 -11.4030 2.00000 22 -11.0395 2.00000 23 -10.8827 2.00000 24 -10.8432 2.00000 25 -10.8040 2.00000 26 -10.7278 2.00000 27 -10.6075 2.00000 28 -10.2677 2.00000 29 -10.2189 2.00000 30 -10.1152 2.00000 31 -9.8828 2.00000 32 -9.8219 2.00000 33 -9.5505 2.00000 34 -9.4075 2.00000 35 -8.6947 2.00000 36 -8.2995 2.00000 37 -8.2094 2.00000 38 -6.8768 2.02436 39 -6.5155 -0.02336 40 -2.5817 -0.00000 41 -1.9153 -0.00000 42 -0.2809 0.00000 43 0.8184 0.00000 44 0.9350 0.00000 45 1.0202 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -31.2353 2.00000 2 -30.7483 2.00000 3 -30.6196 2.00000 4 -30.3672 2.00000 5 -29.9596 2.00000 6 -29.9338 2.00000 7 -29.7579 2.00000 8 -29.5282 2.00000 9 -27.1240 2.00000 10 -20.2743 2.00000 11 -14.5831 2.00000 12 -14.1902 2.00000 13 -13.1414 2.00000 14 -12.9925 2.00000 15 -12.6511 2.00000 16 -12.3823 2.00000 17 -12.3298 2.00000 18 -12.2349 2.00000 19 -12.0822 2.00000 20 -11.5714 2.00000 21 -11.4038 2.00000 22 -11.0451 2.00000 23 -10.8795 2.00000 24 -10.8440 2.00000 25 -10.8052 2.00000 26 -10.7231 2.00000 27 -10.6058 2.00000 28 -10.2671 2.00000 29 -10.2190 2.00000 30 -10.1166 2.00000 31 -9.8827 2.00000 32 -9.8219 2.00000 33 -9.5515 2.00000 34 -9.4080 2.00000 35 -8.6933 2.00000 36 -8.2985 2.00000 37 -8.2101 2.00000 38 -6.8777 2.02599 39 -6.5151 -0.02406 40 -2.5994 -0.00000 41 -1.9390 -0.00000 42 -0.1165 0.00000 43 0.7353 0.00000 44 0.9795 0.00000 45 1.3176 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -31.2343 2.00000 2 -30.7472 2.00000 3 -30.6187 2.00000 4 -30.3659 2.00000 5 -29.9584 2.00000 6 -29.9326 2.00000 7 -29.7568 2.00000 8 -29.5273 2.00000 9 -27.1230 2.00000 10 -20.2740 2.00000 11 -14.5851 2.00000 12 -14.1874 2.00000 13 -13.1399 2.00000 14 -12.9919 2.00000 15 -12.6503 2.00000 16 -12.3827 2.00000 17 -12.3272 2.00000 18 -12.2351 2.00000 19 -12.0822 2.00000 20 -11.5701 2.00000 21 -11.4021 2.00000 22 -11.0385 2.00000 23 -10.8816 2.00000 24 -10.8423 2.00000 25 -10.8033 2.00000 26 -10.7268 2.00000 27 -10.6065 2.00000 28 -10.2665 2.00000 29 -10.2180 2.00000 30 -10.1143 2.00000 31 -9.8817 2.00000 32 -9.8206 2.00000 33 -9.5494 2.00000 34 -9.4065 2.00000 35 -8.6935 2.00000 36 -8.2984 2.00000 37 -8.2083 2.00000 38 -6.8755 2.02222 39 -6.5134 -0.02694 40 -2.5811 -0.00000 41 -1.9119 -0.00000 42 -0.2473 0.00000 43 0.9094 0.00000 44 1.0542 0.00000 45 1.1249 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.894 27.765 0.002 -0.002 0.005 0.004 -0.003 0.009 27.765 38.756 0.003 -0.002 0.007 0.006 -0.004 0.013 0.002 0.003 4.379 -0.000 0.001 8.173 -0.001 0.002 -0.002 -0.002 -0.000 4.383 -0.000 -0.001 8.180 -0.001 0.005 0.007 0.001 -0.000 4.384 0.002 -0.001 8.181 0.004 0.006 8.173 -0.001 0.002 15.262 -0.001 0.004 -0.003 -0.004 -0.001 8.180 -0.001 -0.001 15.274 -0.001 0.009 0.013 0.002 -0.001 8.181 0.004 -0.001 15.277 total augmentation occupancy for first ion, spin component: 1 12.137 -6.524 1.539 0.211 -0.935 -0.649 -0.088 0.394 -6.524 3.736 -1.024 -0.133 0.590 0.414 0.054 -0.241 1.539 -1.024 5.091 -0.263 0.792 -1.623 0.109 -0.335 0.211 -0.133 -0.263 6.017 0.071 0.109 -2.049 -0.027 -0.935 0.590 0.792 0.071 5.771 -0.334 -0.027 -1.954 -0.649 0.414 -1.623 0.109 -0.334 0.546 -0.045 0.138 -0.088 0.054 0.109 -2.049 -0.027 -0.045 0.732 0.010 0.394 -0.241 -0.335 -0.027 -1.954 0.138 0.010 0.694 ------------------------ 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 441.69657 2616.15311 -1325.00173 -172.43586 -29.72846 -391.84449 Hartree 2241.33575 4401.18049 712.57494 -146.92695 13.01197 -307.77490 E(xc) -406.38760 -406.91179 -407.38510 0.12999 -0.07830 -0.39197 Local -3746.76850 -8127.87001 -480.92692 317.68511 0.02738 701.73678 n-local -304.78727 -308.08916 -305.03405 -2.49511 -3.28837 2.54793 augment 147.48454 153.74499 150.60176 1.11095 3.21823 -1.57859 Kinetic 1597.30708 1634.48970 1624.00888 -0.51651 17.61856 0.32719 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.0407952 -17.2240310 -11.0835753 -3.4483858 0.7809956 3.0219478 in kB -16.0871345 -27.5959519 -17.7578530 -5.5249255 1.2512935 4.8416963 external PRESSURE = -20.4803131 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.143E+02 -.240E+02 -.756E+01 -.168E+02 0.249E+02 0.820E+01 0.237E+01 -.164E+01 -.479E+00 0.168E-02 -.362E-02 -.125E-03 -.945E+01 -.235E+02 -.289E+02 -.167E+01 0.153E+02 0.302E+02 0.117E+02 0.103E+02 -.227E+01 -.210E-02 0.377E-02 0.134E-02 0.771E+02 0.965E+01 -.643E+02 -.919E+02 -.216E+02 0.714E+02 0.145E+02 0.122E+02 -.708E+01 -.796E-03 0.420E-02 0.744E-03 0.329E+02 -.207E+03 0.330E+03 -.309E+02 0.235E+03 -.372E+03 -.181E+01 -.276E+02 0.423E+02 0.907E-03 -.397E-02 0.165E-02 -.143E+03 -.200E+03 -.303E+03 0.166E+03 0.227E+03 0.338E+03 -.230E+02 -.276E+02 -.352E+02 -.202E-03 -.441E-02 -.157E-02 0.380E+03 -.689E+02 -.108E+03 -.428E+03 0.615E+02 0.122E+03 0.482E+02 0.742E+01 -.133E+02 0.390E-02 -.235E-02 -.688E-03 0.355E+03 -.123E+02 -.225E+03 -.394E+03 0.272E+02 0.249E+03 0.394E+02 -.143E+02 -.240E+02 0.202E-02 0.382E-02 -.491E-03 -.284E+02 0.278E+03 -.304E+03 0.377E+02 -.319E+03 0.336E+03 -.804E+01 0.405E+02 -.309E+02 -.319E-02 0.836E-03 0.204E-02 -.421E+03 -.169E+03 0.940E+02 0.462E+03 0.178E+03 -.107E+03 -.408E+02 -.920E+01 0.134E+02 -.107E-01 0.174E-02 0.441E-02 0.248E+03 0.185E+03 0.349E+03 -.266E+03 -.206E+03 -.393E+03 0.168E+02 0.207E+02 0.430E+02 -.314E-02 0.156E-02 0.515E-03 -.138E+03 0.110E+02 0.368E+03 0.142E+03 -.289E+01 -.387E+03 -.504E+01 -.837E+01 0.192E+02 -.102E-01 0.114E-01 -.479E-02 -.410E+03 0.212E+03 -.971E+02 0.422E+03 -.220E+03 0.105E+03 -.119E+02 0.773E+01 -.735E+01 0.379E-02 -.160E-02 0.469E-02 ----------------------------------------------------------------------------------------------- -.423E+02 -.102E+02 0.254E+01 0.284E-12 -.114E-12 0.426E-13 0.423E+02 0.103E+02 -.255E+01 -.181E-01 0.114E-01 0.772E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.10316 7.61367 5.38139 -0.125289 -0.749937 0.159371 3.13484 3.85522 5.31861 0.544091 2.090351 -0.975366 3.79675 5.91578 5.22557 -0.293775 0.246203 0.036014 3.17051 8.45695 4.03944 0.118707 -0.367943 0.070065 3.84741 8.46434 6.50137 -0.028732 -0.429666 -0.221830 1.59209 7.38472 5.79373 0.018589 0.056936 -0.003228 1.85809 4.40666 6.09358 -0.158327 0.702860 -0.034802 3.45844 2.65229 6.26117 1.259670 -0.317184 0.479213 5.10772 6.35296 4.80807 -0.435687 -0.429959 0.456793 2.59196 3.24336 3.98419 -0.803671 -0.150403 -0.812178 4.75622 4.09699 4.06180 -0.864108 -0.259685 0.612039 5.82686 3.28459 5.00379 0.768534 -0.391573 0.233910 ----------------------------------------------------------------------------------- total drift: -0.010329 0.046129 -0.001800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -57.8233720715 eV energy without entropy= -57.8551371177 energy(sigma->0) = -57.83396042 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.622 0.917 0.477 2.016 2 0.603 0.866 0.473 1.942 3 1.027 1.881 0.019 2.928 4 1.476 3.743 0.006 5.225 5 1.476 3.740 0.006 5.223 6 1.476 3.746 0.006 5.228 7 1.476 3.749 0.006 5.231 8 1.477 3.752 0.007 5.235 9 1.496 3.625 0.010 5.131 10 1.476 3.760 0.007 5.242 11 1.508 3.570 0.005 5.083 12 1.508 3.542 0.004 5.053 -------------------------------------------------- tot 15.62 36.89 1.02 53.54 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 195.364 User time (sec): 194.424 System time (sec): 0.940 Elapsed time (sec): 195.493 Maximum memory used (kb): 913012. Average memory used (kb): N/A Minor page faults: 150868 Major page faults: 0 Voluntary context switches: 2973