vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 00:16:56 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 0.762 0.526- 4 1.56 5 1.58 6 1.58 3 1.88 2 0.346 0.341 0.527- 8 1.56 7 1.62 10 1.62 12 1.66 11 1.98 3 0.413 0.605 0.524- 9 1.38 11 1.61 1 1.88 4 0.316 0.850 0.398- 1 1.56 5 0.385 0.837 0.643- 1 1.58 6 0.162 0.733 0.575- 1 1.58 7 0.239 0.444 0.593- 2 1.62 8 0.334 0.230 0.637- 2 1.56 9 0.534 0.659 0.487- 3 1.38 10 0.262 0.301 0.395- 2 1.62 11 0.411 0.488 0.413- 3 1.61 2 1.98 12 0.511 0.323 0.529- 2 1.66 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) 0.309817060 0.761905920 0.526479440 0.345692590 0.340946290 0.527485550 0.413370450 0.604779490 0.523821260 0.316144340 0.849869870 0.397549440 0.385117980 0.837010060 0.643390180 0.161856690 0.733401240 0.574904260 0.239414730 0.443978010 0.592619720 0.334180430 0.229733020 0.636951090 0.534291480 0.659104830 0.486539250 0.261980540 0.301037470 0.394948060 0.411460350 0.488426820 0.413188640 0.511077100 0.322558770 0.529393840 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) 0.30981706 0.76190592 0.52647944 0.34569259 0.34094629 0.52748555 0.41337045 0.60477949 0.52382126 0.31614434 0.84986987 0.39754944 0.38511798 0.83701006 0.64339018 0.16185669 0.73340124 0.57490426 0.23941473 0.44397801 0.59261972 0.33418043 0.22973302 0.63695109 0.53429148 0.65910483 0.48653925 0.26198054 0.30103747 0.39494806 0.41146035 0.48842682 0.41318864 0.51107710 0.32255877 0.52939384 position of ions in cartesian coordinates (Angst): 3.09817060 7.61905920 5.26479440 3.45692590 3.40946290 5.27485550 4.13370450 6.04779490 5.23821260 3.16144340 8.49869870 3.97549440 3.85117980 8.37010060 6.43390180 1.61856690 7.33401240 5.74904260 2.39414730 4.43978010 5.92619720 3.34180430 2.29733020 6.36951090 5.34291480 6.59104830 4.86539250 2.61980540 3.01037470 3.94948060 4.11460350 4.88426820 4.13188640 5.11077100 3.22558770 5.29393840 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2268 Maximum index for augmentation-charges 4065 (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) : 0.8049695E+03 (-0.2588890E+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 = 2068.22612965 -Hartree energ DENC = -7563.51159007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.86637317 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01846294 eigenvalues EBANDS = -448.44374942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.96949492 eV energy without entropy = 804.95103198 energy(sigma->0) = 804.96334061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6977264E+03 (-0.6788873E+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 = 2068.22612965 -Hartree energ DENC = -7563.51159007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.86637317 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00172606 eigenvalues EBANDS = -1146.15340189 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.24310557 eV energy without entropy = 107.24137952 energy(sigma->0) = 107.24253022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 798 total energy-change (2. order) :-0.1689048E+03 (-0.1683351E+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 = 2068.22612965 -Hartree energ DENC = -7563.51159007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.86637317 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01185980 eigenvalues EBANDS = -1315.06835307 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.66171186 eV energy without entropy = -61.67357166 energy(sigma->0) = -61.66566513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.5273420E+01 (-0.5243638E+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 = 2068.22612965 -Hartree energ DENC = -7563.51159007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.86637317 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159913 eigenvalues EBANDS = -1320.34151205 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.93513151 eV energy without entropy = -66.94673064 energy(sigma->0) = -66.93899789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6198728E-01 (-0.6181788E-01) number of electron 75.9999909 magnetization augmentation part 12.0723714 magnetization Broyden mixing: rms(total) = 0.19511E+01 rms(broyden)= 0.19471E+01 rms(prec ) = 0.22711E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7563.51159007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.86637317 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -1320.40349645 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.99711878 eV energy without entropy = -67.00871505 energy(sigma->0) = -67.00098421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.5138926E+01 (-0.1955963E+01) number of electron 75.9999911 magnetization augmentation part 11.2169025 magnetization Broyden mixing: rms(total) = 0.10476E+01 rms(broyden)= 0.10467E+01 rms(prec ) = 0.11100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 1.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7661.56322797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46229549 PAW double counting = 6501.94971673 -6516.72704490 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1220.95016201 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85819280 eV energy without entropy = -61.86978923 energy(sigma->0) = -61.86205827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.2120037E+00 (-0.1524642E+00) number of electron 75.9999910 magnetization augmentation part 11.1938628 magnetization Broyden mixing: rms(total) = 0.40849E+00 rms(broyden)= 0.40843E+00 rms(prec ) = 0.45582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 1.0805 1.5200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7671.24937584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21310426 PAW double counting = 7828.43675241 -7841.78319649 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1213.23370326 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.64618910 eV energy without entropy = -61.65778548 energy(sigma->0) = -61.65005456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5929635E-01 (-0.1664138E-01) number of electron 75.9999910 magnetization augmentation part 11.1933918 magnetization Broyden mixing: rms(total) = 0.15855E+00 rms(broyden)= 0.15849E+00 rms(prec ) = 0.18938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 2.2029 0.9713 1.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7676.41158518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59145367 PAW double counting = 8510.07977647 -8522.65290116 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1209.16386637 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.58689276 eV energy without entropy = -61.59848912 energy(sigma->0) = -61.59075821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1633008E-01 (-0.3962876E-02) number of electron 75.9999909 magnetization augmentation part 11.1921907 magnetization Broyden mixing: rms(total) = 0.39653E-01 rms(broyden)= 0.39601E-01 rms(prec ) = 0.68209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 2.3879 1.2510 1.0988 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7680.08947040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86666317 PAW double counting = 8876.70069766 -8888.86870739 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1206.14997551 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57056267 eV energy without entropy = -61.58215904 energy(sigma->0) = -61.57442813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.4664188E-02 (-0.1294819E-02) number of electron 75.9999909 magnetization augmentation part 11.1868313 magnetization Broyden mixing: rms(total) = 0.23936E-01 rms(broyden)= 0.23917E-01 rms(prec ) = 0.44922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 2.4527 1.7795 0.9590 0.9590 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7681.67022828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96259138 PAW double counting = 8918.75220876 -8930.85608200 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1204.72461817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.56589848 eV energy without entropy = -61.57749487 energy(sigma->0) = -61.56976395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.8519328E-03 (-0.3656018E-03) number of electron 75.9999909 magnetization augmentation part 11.1879042 magnetization Broyden mixing: rms(total) = 0.10282E-01 rms(broyden)= 0.10261E-01 rms(prec ) = 0.27756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4540 2.5626 2.1145 0.9047 1.0554 1.0434 1.0434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.04231081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97137106 PAW double counting = 8882.81045276 -8894.89632436 entropy T*S EENTRO = 0.01159685 eigenvalues EBANDS = -1204.37846548 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.56504655 eV energy without entropy = -61.57664340 energy(sigma->0) = -61.56891217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1649454E-02 (-0.2029920E-03) number of electron 75.9999909 magnetization augmentation part 11.1879010 magnetization Broyden mixing: rms(total) = 0.78323E-02 rms(broyden)= 0.78271E-02 rms(prec ) = 0.17811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 2.9140 2.3450 1.4902 0.9718 0.9406 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.21739757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97272501 PAW double counting = 8861.10189961 -8873.19163675 entropy T*S EENTRO = 0.01159890 eigenvalues EBANDS = -1204.20251864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.56669601 eV energy without entropy = -61.57829490 energy(sigma->0) = -61.57056230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 963 total energy-change (2. order) :-0.3013589E-02 (-0.1372514E-03) number of electron 75.9999909 magnetization augmentation part 11.1876420 magnetization Broyden mixing: rms(total) = 0.71271E-02 rms(broyden)= 0.71114E-02 rms(prec ) = 0.11264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6212 3.7873 2.4542 1.8961 1.0478 1.0478 0.9687 0.8838 0.8838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.20608574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96437860 PAW double counting = 8855.65244921 -8867.74883984 entropy T*S EENTRO = 0.01160471 eigenvalues EBANDS = -1204.20184997 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.56970959 eV energy without entropy = -61.58131430 energy(sigma->0) = -61.57357783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2226399E-02 (-0.6387517E-04) number of electron 75.9999909 magnetization augmentation part 11.1870747 magnetization Broyden mixing: rms(total) = 0.39307E-02 rms(broyden)= 0.39285E-02 rms(prec ) = 0.66357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5989 4.1845 2.4349 2.0958 1.0448 1.0448 1.0081 0.8632 0.8571 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.17431521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96071385 PAW double counting = 8864.85090372 -8876.94934520 entropy T*S EENTRO = 0.01160872 eigenvalues EBANDS = -1204.23013531 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57193599 eV energy without entropy = -61.58354471 energy(sigma->0) = -61.57580557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1360936E-02 (-0.1283279E-04) number of electron 75.9999909 magnetization augmentation part 11.1873874 magnetization Broyden mixing: rms(total) = 0.18025E-02 rms(broyden)= 0.18015E-02 rms(prec ) = 0.39320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7283 5.0213 2.6059 2.1861 1.3233 1.3233 1.0419 1.0419 0.9231 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.10516989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95565148 PAW double counting = 8873.83136051 -8885.92715511 entropy T*S EENTRO = 0.01160858 eigenvalues EBANDS = -1204.29822593 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57329693 eV energy without entropy = -61.58490551 energy(sigma->0) = -61.57716646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.9024063E-03 (-0.5536470E-05) number of electron 75.9999909 magnetization augmentation part 11.1874088 magnetization Broyden mixing: rms(total) = 0.12162E-02 rms(broyden)= 0.12159E-02 rms(prec ) = 0.23891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8807 6.2687 2.9934 2.4181 2.0586 1.0789 1.0789 0.9408 1.0075 1.0075 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.08736694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95352327 PAW double counting = 8876.22245521 -8888.31965702 entropy T*S EENTRO = 0.01160866 eigenvalues EBANDS = -1204.31339594 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57419934 eV energy without entropy = -61.58580799 energy(sigma->0) = -61.57806889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.6139008E-03 (-0.4760855E-05) number of electron 75.9999909 magnetization augmentation part 11.1874585 magnetization Broyden mixing: rms(total) = 0.90976E-03 rms(broyden)= 0.90946E-03 rms(prec ) = 0.12415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8998 6.8579 3.1875 2.4576 2.1325 1.2227 1.2227 0.9501 0.9501 0.9431 0.9431 0.9649 0.9649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.07509058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95262322 PAW double counting = 8877.29710109 -8889.39432489 entropy T*S EENTRO = 0.01160833 eigenvalues EBANDS = -1204.32536384 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57481324 eV energy without entropy = -61.58642156 energy(sigma->0) = -61.57868268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1455953E-03 (-0.5885395E-06) number of electron 75.9999909 magnetization augmentation part 11.1874057 magnetization Broyden mixing: rms(total) = 0.46558E-03 rms(broyden)= 0.46544E-03 rms(prec ) = 0.66663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9338 7.0751 3.5457 2.5226 2.0776 2.0776 1.0137 1.0137 0.9185 0.9185 1.1108 1.0300 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.07816479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95303705 PAW double counting = 8875.83846149 -8887.93607467 entropy T*S EENTRO = 0.01160825 eigenvalues EBANDS = -1204.32245960 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57495883 eV energy without entropy = -61.58656709 energy(sigma->0) = -61.57882825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.7747322E-04 (-0.3942141E-06) number of electron 75.9999909 magnetization augmentation part 11.1874025 magnetization Broyden mixing: rms(total) = 0.17394E-03 rms(broyden)= 0.17383E-03 rms(prec ) = 0.28340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0165 7.9271 4.1391 2.6765 2.3736 1.9250 1.2186 1.2186 0.9569 0.9569 1.0217 1.0217 0.9316 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.07658796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95316463 PAW double counting = 8874.82134794 -8886.91896471 entropy T*S EENTRO = 0.01160809 eigenvalues EBANDS = -1204.32423773 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57503630 eV energy without entropy = -61.58664439 energy(sigma->0) = -61.57890567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2483351E-04 (-0.1461790E-06) number of electron 75.9999909 magnetization augmentation part 11.1874154 magnetization Broyden mixing: rms(total) = 0.11750E-03 rms(broyden)= 0.11739E-03 rms(prec ) = 0.16729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0432 8.1423 4.4767 2.9067 2.4952 1.8054 1.8054 1.1179 1.1179 0.9332 0.9332 1.0816 1.0816 0.9044 0.9229 0.9229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.07541647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95311291 PAW double counting = 8874.59154787 -8886.68911556 entropy T*S EENTRO = 0.01160804 eigenvalues EBANDS = -1204.32543135 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57506114 eV energy without entropy = -61.58666918 energy(sigma->0) = -61.57893048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.1584463E-04 (-0.6294225E-07) number of electron 75.9999909 magnetization augmentation part 11.1874123 magnetization Broyden mixing: rms(total) = 0.58319E-04 rms(broyden)= 0.58281E-04 rms(prec ) = 0.79465E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0529 8.2265 4.7085 3.0675 2.4328 2.4328 1.7135 1.2079 1.1552 1.1552 0.9434 0.9434 1.0310 1.0310 0.9245 0.9363 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.07426424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95308842 PAW double counting = 8874.61184929 -8886.70937091 entropy T*S EENTRO = 0.01160809 eigenvalues EBANDS = -1204.32662107 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57507698 eV energy without entropy = -61.58668507 energy(sigma->0) = -61.57894635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.6916915E-05 (-0.3005624E-07) number of electron 75.9999909 magnetization augmentation part 11.1874123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2068.22612965 -Hartree energ DENC = -7682.07349644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95310676 PAW double counting = 8874.79282625 -8886.89030045 entropy T*S EENTRO = 0.01160812 eigenvalues EBANDS = -1204.32746157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.57508390 eV energy without entropy = -61.58669201 energy(sigma->0) = -61.57895327 -------------------------------------------------------------------------------------------------------- average 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2.00000 33 -9.2506 2.00000 34 -8.9861 2.00000 35 -8.7349 2.00000 36 -8.5678 2.00000 37 -7.8908 2.00002 38 -7.3875 1.99712 39 -4.9526 -0.00000 40 -1.6777 0.00000 41 -1.2745 0.00000 42 0.1791 0.00000 43 0.7489 0.00000 44 1.1451 0.00000 45 1.3744 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.9349 2.00000 2 -31.2522 2.00000 3 -30.8364 2.00000 4 -30.6061 2.00000 5 -30.4108 2.00000 6 -29.5861 2.00000 7 -28.8264 2.00000 8 -28.7776 2.00000 9 -28.1153 2.00000 10 -21.0166 2.00000 11 -15.3899 2.00000 12 -14.6736 2.00000 13 -14.0862 2.00000 14 -13.7286 2.00000 15 -13.0095 2.00000 16 -12.7423 2.00000 17 -12.6957 2.00000 18 -11.8323 2.00000 19 -11.7638 2.00000 20 -11.5166 2.00000 21 -11.4233 2.00000 22 -11.3902 2.00000 23 -11.3392 2.00000 24 -11.1302 2.00000 25 -10.9708 2.00000 26 -10.7851 2.00000 27 -10.6073 2.00000 28 -10.3138 2.00000 29 -10.2128 2.00000 30 -9.9872 2.00000 31 -9.7869 2.00000 32 -9.6012 2.00000 33 -9.2519 2.00000 34 -8.9875 2.00000 35 -8.7361 2.00000 36 -8.5691 2.00000 37 -7.8923 2.00002 38 -7.3889 2.00032 39 -4.9543 -0.00000 40 -1.6948 0.00000 41 -1.2487 0.00000 42 0.2343 0.00000 43 0.7442 0.00000 44 0.9003 0.00000 45 1.3766 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9349 2.00000 2 -31.2523 2.00000 3 -30.8363 2.00000 4 -30.6062 2.00000 5 -30.4107 2.00000 6 -29.5863 2.00000 7 -28.8266 2.00000 8 -28.7773 2.00000 9 -28.1153 2.00000 10 -21.0166 2.00000 11 -15.3897 2.00000 12 -14.6740 2.00000 13 -14.0867 2.00000 14 -13.7286 2.00000 15 -13.0116 2.00000 16 -12.7427 2.00000 17 -12.6926 2.00000 18 -11.8248 2.00000 19 -11.7657 2.00000 20 -11.5189 2.00000 21 -11.4263 2.00000 22 -11.3839 2.00000 23 -11.3436 2.00000 24 -11.1298 2.00000 25 -10.9734 2.00000 26 -10.7861 2.00000 27 -10.6110 2.00000 28 -10.3115 2.00000 29 -10.2106 2.00000 30 -9.9878 2.00000 31 -9.7875 2.00000 32 -9.6013 2.00000 33 -9.2521 2.00000 34 -8.9862 2.00000 35 -8.7361 2.00000 36 -8.5688 2.00000 37 -7.8922 2.00002 38 -7.3895 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0.016 0.710 ------------------------ 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 -69.33053 3319.51613 -1181.96434 139.57106 -82.82912 -248.04734 Hartree 1785.84655 5018.75024 877.47193 71.52788 -42.64407 -181.25305 E(xc) -408.23617 -408.34900 -408.86105 0.31479 -0.07681 -0.26826 Local -2791.88723 -9433.55367 -791.29856 -193.71929 136.73858 419.39898 n-local -304.74345 -308.67892 -305.75583 0.42383 3.45747 -0.76103 augment 149.61589 152.49937 151.65075 -1.78036 -1.72916 1.23069 Kinetic 1605.98465 1631.63630 1628.83577 -13.01115 -16.55335 9.28384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.6716403 -8.1009114 -9.8426854 3.3267626 -3.6364622 -0.4161659 in kB -20.3022148 -12.9790966 -15.7697273 5.3300636 -5.8262572 -0.6667715 external PRESSURE = -16.3503462 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 ----------------------------------------------------------------------------------------------- 0.428E+02 -.206E+02 0.142E+02 -.438E+02 0.240E+02 -.134E+02 0.515E+00 -.366E+01 -.249E+00 -.458E-06 0.121E-03 0.969E-04 -.581E+01 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charge # of ion s p d tot ------------------------------------------ 1 0.630 0.928 0.485 2.043 2 0.596 0.902 0.513 2.011 3 1.080 1.786 0.033 2.898 4 1.477 3.747 0.007 5.231 5 1.477 3.741 0.006 5.225 6 1.478 3.738 0.006 5.222 7 1.474 3.753 0.005 5.232 8 1.473 3.774 0.006 5.253 9 1.496 3.648 0.014 5.157 10 1.474 3.746 0.005 5.225 11 1.500 3.629 0.006 5.135 12 1.476 3.734 0.005 5.214 -------------------------------------------------- tot 15.63 37.13 1.09 53.85 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 186.163 User time (sec): 185.292 System time (sec): 0.872 Elapsed time (sec): 186.298 Maximum memory used (kb): 914232. Average memory used (kb): N/A Minor page faults: 173742 Major page faults: 0 Voluntary context switches: 2752