vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:16:33 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.303 0.770 0.536- 6 1.56 5 1.59 4 1.60 3 1.87 2 0.339 0.351 0.513- 10 1.61 8 1.61 7 1.65 11 1.66 12 2.12 3 0.406 0.614 0.542- 9 1.35 1 1.87 4 0.315 0.847 0.396- 1 1.60 5 0.383 0.845 0.650- 1 1.59 6 0.155 0.739 0.576- 1 1.56 7 0.235 0.457 0.584- 2 1.65 8 0.350 0.245 0.633- 2 1.61 9 0.526 0.653 0.492- 3 1.35 10 0.244 0.290 0.399- 2 1.61 11 0.422 0.453 0.410- 2 1.66 12 0.546 0.308 0.517- 2 2.12 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) 0.302595420 0.769544320 0.535539480 0.339056820 0.351469730 0.512580970 0.406367330 0.614402850 0.542228680 0.315352830 0.847220900 0.396171210 0.383002180 0.845109920 0.649766660 0.155380580 0.738994610 0.575573510 0.234605740 0.456859850 0.584292080 0.350424200 0.245086640 0.632676030 0.525854600 0.653450100 0.491981320 0.243510580 0.290307320 0.398846820 0.422101170 0.452804930 0.410358190 0.546152300 0.307500610 0.517255790 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) 0.30259542 0.76954432 0.53553948 0.33905682 0.35146973 0.51258097 0.40636733 0.61440285 0.54222868 0.31535283 0.84722090 0.39617121 0.38300218 0.84510992 0.64976666 0.15538058 0.73899461 0.57557351 0.23460574 0.45685985 0.58429208 0.35042420 0.24508664 0.63267603 0.52585460 0.65345010 0.49198132 0.24351058 0.29030732 0.39884682 0.42210117 0.45280493 0.41035819 0.54615230 0.30750061 0.51725579 position of ions in cartesian coordinates (Angst): 3.02595420 7.69544320 5.35539480 3.39056820 3.51469730 5.12580970 4.06367330 6.14402850 5.42228680 3.15352830 8.47220900 3.96171210 3.83002180 8.45109920 6.49766660 1.55380580 7.38994610 5.75573510 2.34605740 4.56859850 5.84292080 3.50424200 2.45086640 6.32676030 5.25854600 6.53450100 4.91981320 2.43510580 2.90307320 3.98846820 4.22101170 4.52804930 4.10358190 5.46152300 3.07500610 5.17255790 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2269 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8011600E+03 (-0.2579525E+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 = 1832.47429781 -Hartree energ DENC = -7337.51652564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99723813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00045119 eigenvalues EBANDS = -441.60847480 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.15995297 eV energy without entropy = 801.16040415 energy(sigma->0) = 801.16010336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6964671E+03 (-0.6786638E+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 = 1832.47429781 -Hartree energ DENC = -7337.51652564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99723813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00223217 eigenvalues EBANDS = -1138.07827560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.69283553 eV energy without entropy = 104.69060335 energy(sigma->0) = 104.69209147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1661527E+03 (-0.1656206E+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 = 1832.47429781 -Hartree energ DENC = -7337.51652564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99723813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00488198 eigenvalues EBANDS = -1304.23366339 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45990245 eV energy without entropy = -61.46478443 energy(sigma->0) = -61.46152978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4583167E+01 (-0.4558907E+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 = 1832.47429781 -Hartree energ DENC = -7337.51652564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99723813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164209 eigenvalues EBANDS = -1308.82359086 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.04306981 eV energy without entropy = -66.05471190 energy(sigma->0) = -66.04695051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.9212234E-01 (-0.9197707E-01) number of electron 75.9999729 magnetization augmentation part 12.0765855 magnetization Broyden mixing: rms(total) = 0.19690E+01 rms(broyden)= 0.19653E+01 rms(prec ) = 0.23887E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7337.51652564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99723813 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1308.91566746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.13519215 eV energy without entropy = -66.14678850 energy(sigma->0) = -66.13905760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.4674877E+01 (-0.4673304E+01) number of electron 75.9999738 magnetization augmentation part 10.9589069 magnetization Broyden mixing: rms(total) = 0.21171E+01 rms(broyden)= 0.21086E+01 rms(prec ) = 0.27749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4686 0.4686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7438.97512970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79071618 PAW double counting = 6439.45996684 -6454.34225372 entropy T*S EENTRO = 0.05055646 eigenvalues EBANDS = -1206.65097320 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.46031554 eV energy without entropy = -61.51087200 energy(sigma->0) = -61.47716769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3625907E-01 (-0.8271936E+01) number of electron 75.9999749 magnetization augmentation part 11.2824648 magnetization Broyden mixing: rms(total) = 0.10081E+01 rms(broyden)= 0.99642E+00 rms(prec ) = 0.12780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 1.2853 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7436.96218505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62239983 PAW double counting = 6826.21075294 -6840.15219856 entropy T*S EENTRO = 0.01159667 eigenvalues EBANDS = -1209.36122389 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.42405647 eV energy without entropy = -61.43565314 energy(sigma->0) = -61.42792202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) : 0.1006602E+01 (-0.1054760E+00) number of electron 75.9999752 magnetization augmentation part 11.2100807 magnetization Broyden mixing: rms(total) = 0.63220E+00 rms(broyden)= 0.63140E+00 rms(prec ) = 0.87679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 0.3443 0.9957 1.9810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7446.86726906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27137565 PAW double counting = 7760.75224109 -7773.88009368 entropy T*S EENTRO = 0.01159711 eigenvalues EBANDS = -1199.91210699 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.41745428 eV energy without entropy = -60.42905138 energy(sigma->0) = -60.42131998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.8677620E+00 (-0.2347658E+00) number of electron 75.9999757 magnetization augmentation part 11.1284502 magnetization Broyden mixing: rms(total) = 0.22440E+00 rms(broyden)= 0.22151E+00 rms(prec ) = 0.27387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 1.9584 1.0517 0.3499 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7451.81412284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73677996 PAW double counting = 8573.47614662 -8585.68482675 entropy T*S EENTRO = 0.03489635 eigenvalues EBANDS = -1195.50536724 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54969231 eV energy without entropy = -59.58458866 energy(sigma->0) = -59.56132442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.1076184E-01 (-0.2454959E-01) number of electron 75.9999753 magnetization augmentation part 11.1209972 magnetization Broyden mixing: rms(total) = 0.24657E+00 rms(broyden)= 0.24527E+00 rms(prec ) = 0.31710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 1.8317 0.3414 1.1460 0.7807 0.7807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7451.12764091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70937626 PAW double counting = 8591.23923657 -8603.33402145 entropy T*S EENTRO = -0.01310445 eigenvalues EBANDS = -1196.21957808 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53893046 eV energy without entropy = -59.52582602 energy(sigma->0) = -59.53456232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1001145E+00 (-0.1242107E+00) number of electron 75.9999754 magnetization augmentation part 11.1770823 magnetization Broyden mixing: rms(total) = 0.28313E+00 rms(broyden)= 0.28091E+00 rms(prec ) = 0.41868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 2.2846 1.5896 1.0634 0.3394 0.5922 0.5922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7451.67398226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71741188 PAW double counting = 8577.14080418 -8589.19097627 entropy T*S EENTRO = 0.03101091 eigenvalues EBANDS = -1195.87011498 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63904494 eV energy without entropy = -59.67005584 energy(sigma->0) = -59.64938191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.1294363E+00 (-0.4476149E-01) number of electron 75.9999752 magnetization augmentation part 11.1210179 magnetization Broyden mixing: rms(total) = 0.17366E+00 rms(broyden)= 0.17033E+00 rms(prec ) = 0.23573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0184 2.2041 1.7814 0.9329 0.8218 0.3377 0.5253 0.5253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.53319072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82044278 PAW double counting = 8636.59292833 -8648.52941763 entropy T*S EENTRO = -0.02026327 eigenvalues EBANDS = -1195.04690972 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50960864 eV energy without entropy = -59.48934537 energy(sigma->0) = -59.50285421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.1578849E-01 (-0.2105677E-01) number of electron 75.9999756 magnetization augmentation part 11.1669544 magnetization Broyden mixing: rms(total) = 0.20795E+00 rms(broyden)= 0.20602E+00 rms(prec ) = 0.30744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9811 2.3464 1.9166 1.0617 0.3362 0.5607 0.5607 0.5332 0.5332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.43043941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80044384 PAW double counting = 8615.51599445 -8627.45460976 entropy T*S EENTRO = 0.03273968 eigenvalues EBANDS = -1195.19632752 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52539712 eV energy without entropy = -59.55813681 energy(sigma->0) = -59.53631035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) : 0.1455535E-01 (-0.1169141E-01) number of electron 75.9999752 magnetization augmentation part 11.1279172 magnetization Broyden mixing: rms(total) = 0.12185E+00 rms(broyden)= 0.11920E+00 rms(prec ) = 0.16607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0246 2.3955 2.1060 1.0382 0.9705 0.9705 0.5698 0.5698 0.3408 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.60209647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82107269 PAW double counting = 8611.93592608 -8623.87004698 entropy T*S EENTRO = -0.02096895 eigenvalues EBANDS = -1194.98152975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51084177 eV energy without entropy = -59.48987282 energy(sigma->0) = -59.50385212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.8309332E-02 (-0.3374459E-03) number of electron 75.9999752 magnetization augmentation part 11.1245359 magnetization Broyden mixing: rms(total) = 0.14923E+00 rms(broyden)= 0.14898E+00 rms(prec ) = 0.21149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1027 2.3821 2.3821 1.4873 1.1235 1.1235 0.7289 0.5796 0.5796 0.3442 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.56108754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81393551 PAW double counting = 8594.51722209 -8606.45532589 entropy T*S EENTRO = -0.02554159 eigenvalues EBANDS = -1195.01515528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51915111 eV energy without entropy = -59.49360952 energy(sigma->0) = -59.51063724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1041 total energy-change (2. order) :-0.7511463E-02 (-0.1440448E-01) number of electron 75.9999755 magnetization augmentation part 11.1650140 magnetization Broyden mixing: rms(total) = 0.19514E+00 rms(broyden)= 0.19282E+00 rms(prec ) = 0.27896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 2.8438 2.3743 1.9152 0.9942 0.9942 0.8896 0.6946 0.5747 0.5747 0.3446 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.41965747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79756672 PAW double counting = 8585.55756058 -8597.50084511 entropy T*S EENTRO = 0.02570072 eigenvalues EBANDS = -1195.19378960 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52666257 eV energy without entropy = -59.55236329 energy(sigma->0) = -59.53522948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.6229048E-02 (-0.8191388E-03) number of electron 75.9999755 magnetization augmentation part 11.1548463 magnetization Broyden mixing: rms(total) = 0.11603E+00 rms(broyden)= 0.11602E+00 rms(prec ) = 0.16716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 3.4700 2.1246 2.1246 1.3608 1.0559 0.9629 0.9629 0.7064 0.5803 0.5803 0.3445 0.2969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.38528810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79877727 PAW double counting = 8587.84110417 -8599.78671144 entropy T*S EENTRO = 0.00979617 eigenvalues EBANDS = -1195.20491319 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52043352 eV energy without entropy = -59.53022969 energy(sigma->0) = -59.52369891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.7808533E-03 (-0.2663849E-02) number of electron 75.9999753 magnetization augmentation part 11.1354534 magnetization Broyden mixing: rms(total) = 0.54717E-01 rms(broyden)= 0.52271E-01 rms(prec ) = 0.74837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 3.6685 2.2819 2.2819 1.2008 1.2008 0.9611 0.8551 0.8551 0.7226 0.5838 0.5838 0.3444 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.25241105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79420203 PAW double counting = 8591.07470119 -8603.01447710 entropy T*S EENTRO = -0.01753428 eigenvalues EBANDS = -1195.31249676 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52121438 eV energy without entropy = -59.50368010 energy(sigma->0) = -59.51536962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.6289002E-02 (-0.6778404E-04) number of electron 75.9999753 magnetization augmentation part 11.1364303 magnetization Broyden mixing: rms(total) = 0.44176E-01 rms(broyden)= 0.44105E-01 rms(prec ) = 0.63396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 3.4645 2.5141 2.5141 1.3163 1.3163 0.9256 0.9256 0.9500 0.5820 0.5820 0.8144 0.7466 0.3445 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.22446753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78925232 PAW double counting = 8593.57606654 -8605.51522128 entropy T*S EENTRO = -0.01458780 eigenvalues EBANDS = -1195.34534721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52750338 eV energy without entropy = -59.51291557 energy(sigma->0) = -59.52264078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.1268980E-03 (-0.4209268E-03) number of electron 75.9999754 magnetization augmentation part 11.1441835 magnetization Broyden mixing: rms(total) = 0.24035E-01 rms(broyden)= 0.23280E-01 rms(prec ) = 0.33448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 4.6827 2.5171 2.3228 1.7265 0.9825 0.9825 1.1516 1.0195 1.0195 0.9479 0.7265 0.5818 0.5818 0.3445 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.20634047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78757929 PAW double counting = 8596.84488308 -8608.78522835 entropy T*S EENTRO = -0.00365537 eigenvalues EBANDS = -1195.37167005 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52763028 eV energy without entropy = -59.52397490 energy(sigma->0) = -59.52641182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.1039025E-02 (-0.4272226E-04) number of electron 75.9999753 magnetization augmentation part 11.1417332 magnetization Broyden mixing: rms(total) = 0.29557E-02 rms(broyden)= 0.28190E-02 rms(prec ) = 0.42572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 5.9942 2.7755 2.1664 2.1664 0.9690 0.9690 1.1052 1.1052 1.0198 1.0198 0.5820 0.5820 0.8474 0.7153 0.3445 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.17224266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78586573 PAW double counting = 8596.05204815 -8607.99412687 entropy T*S EENTRO = -0.00770594 eigenvalues EBANDS = -1195.39930931 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52866930 eV energy without entropy = -59.52096336 energy(sigma->0) = -59.52610065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 763 total energy-change (2. order) :-0.4741651E-03 (-0.4240857E-04) number of electron 75.9999753 magnetization augmentation part 11.1396552 magnetization Broyden mixing: rms(total) = 0.15670E-01 rms(broyden)= 0.15555E-01 rms(prec ) = 0.22372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 6.4428 2.7068 2.1903 2.1903 1.4574 1.1858 1.1858 0.9283 0.9283 0.9675 0.8911 0.8911 0.5818 0.5818 0.7245 0.3445 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.15252485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78522930 PAW double counting = 8595.69718993 -8607.63943983 entropy T*S EENTRO = -0.01009830 eigenvalues EBANDS = -1195.41630132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52914347 eV energy without entropy = -59.51904517 energy(sigma->0) = -59.52577737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.5746289E-05 (-0.2851408E-04) number of electron 75.9999753 magnetization augmentation part 11.1416044 magnetization Broyden mixing: rms(total) = 0.23196E-02 rms(broyden)= 0.19341E-02 rms(prec ) = 0.26587E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 7.1355 3.3671 2.6122 2.1010 1.8701 0.9289 0.9289 1.1567 1.1567 1.0828 0.9632 0.9632 0.5818 0.5818 0.7611 0.7463 0.3445 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.16075746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78556279 PAW double counting = 8595.65825883 -8607.60090071 entropy T*S EENTRO = -0.00733442 eigenvalues EBANDS = -1195.41077984 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52914921 eV energy without entropy = -59.52181479 energy(sigma->0) = -59.52670441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.1842799E-03 (-0.4618169E-05) number of electron 75.9999753 magnetization augmentation part 11.1422132 magnetization Broyden mixing: rms(total) = 0.68241E-02 rms(broyden)= 0.67846E-02 rms(prec ) = 0.97343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 7.4746 3.5827 2.4590 2.1597 2.1597 0.9159 0.9159 1.1124 1.1124 1.0569 1.0569 0.9997 0.9997 0.5818 0.5818 0.8124 0.7286 0.3445 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.15887117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78546134 PAW double counting = 8595.39539906 -8607.33813796 entropy T*S EENTRO = -0.00667510 eigenvalues EBANDS = -1195.41331126 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52933349 eV energy without entropy = -59.52265839 energy(sigma->0) = -59.52710846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.5723976E-05 (-0.9016153E-06) number of electron 75.9999753 magnetization augmentation part 11.1422132 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1832.47429781 -Hartree energ DENC = -7452.15641501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78538898 PAW double counting = 8595.32001642 -8607.26270383 entropy T*S EENTRO = -0.00718021 eigenvalues EBANDS = -1195.41523571 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52932777 eV energy without entropy = -59.52214756 energy(sigma->0) = -59.52693436 -------------------------------------------------------------------------------------------------------- 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 -96.8747 2 -95.7844 3 -77.6823 4 -86.5931 5 -86.7448 6 -86.9104 7 -85.0099 8 -84.8226 9 -88.5481 10 -84.8784 11 -86.2692 12 -83.4172 E-fermi : -7.1187 XC(G=0): -2.1830 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.3994 2.00000 2 -31.4058 2.00000 3 -30.7995 2.00000 4 -30.5561 2.00000 5 -30.3442 2.00000 6 -29.3650 2.00000 7 -28.8018 2.00000 8 -28.7409 2.00000 9 -26.3959 2.00000 10 -21.0737 2.00000 11 -15.4270 2.00000 12 -14.0324 2.00000 13 -14.0064 2.00000 14 -13.7154 2.00000 15 -13.2399 2.00000 16 -12.9419 2.00000 17 -12.7905 2.00000 18 -12.0449 2.00000 19 -11.7956 2.00000 20 -11.6305 2.00000 21 -11.5559 2.00000 22 -11.5200 2.00000 23 -11.4657 2.00000 24 -11.0526 2.00000 25 -10.9383 2.00000 26 -10.7589 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-------------------------------------------------------------------------------------------------------- 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 19.981 27.888 0.001 0.001 -0.005 0.003 0.003 -0.009 27.888 38.927 0.002 0.002 -0.007 0.004 0.004 -0.012 0.001 0.002 4.396 -0.000 0.002 8.205 -0.001 0.003 0.001 0.002 -0.000 4.399 0.000 -0.001 8.209 0.000 -0.005 -0.007 0.002 0.000 4.400 0.003 0.000 8.211 0.003 0.004 8.205 -0.001 0.003 15.321 -0.001 0.006 0.003 0.004 -0.001 8.209 0.000 -0.001 15.329 0.000 -0.009 -0.012 0.003 0.000 8.211 0.006 0.000 15.334 total augmentation occupancy for first ion, spin component: 1 12.460 -6.767 1.116 0.661 -0.884 -0.449 -0.262 0.356 -6.767 3.932 -0.762 -0.421 0.598 0.282 0.159 -0.228 1.116 -0.762 4.482 -0.382 0.909 -1.401 0.156 -0.390 0.661 -0.421 -0.382 6.134 0.074 0.156 -2.094 -0.032 -0.884 0.598 0.909 0.074 6.495 -0.391 -0.032 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------------------------------------------------------------------------------------- Total -13.7981047 -9.1520591 -12.3305989 3.1204803 0.0662108 -0.5151512 in kB -22.1070106 -14.6632217 -19.7558061 4.9995628 0.1060815 -0.8253636 external PRESSURE = -18.8420128 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 ----------------------------------------------------------------------------------------------- 0.412E+02 -.358E+02 0.760E+01 -.407E+02 0.357E+02 -.702E+01 0.361E+00 0.472E+00 -.146E+01 0.195E-01 -.273E-01 0.185E-02 -.979E+01 0.739E+02 -.107E+02 0.207E+01 -.764E+02 0.107E+02 0.832E+01 0.160E+01 0.413E+00 -.273E-01 0.319E-01 -.490E-02 0.441E+02 0.379E+01 -.137E+03 -.584E+02 -.285E+02 0.159E+03 0.149E+02 0.250E+02 -.221E+02 -.492E-02 0.205E-01 -.140E-01 0.369E+02 -.188E+03 0.336E+03 -.329E+02 0.213E+03 -.379E+03 -.416E+01 -.251E+02 0.439E+02 0.937E-02 -.327E-01 0.158E-01 -.128E+03 -.205E+03 -.313E+03 0.153E+03 0.230E+03 0.349E+03 -.259E+02 -.246E+02 -.364E+02 0.233E-02 -.500E-01 -.181E-01 0.393E+03 -.494E+02 -.104E+03 -.444E+03 0.383E+02 0.118E+03 0.509E+02 0.111E+02 -.140E+02 0.321E-01 -.137E-01 -.371E-02 0.334E+03 -.370E+02 -.222E+03 -.363E+03 0.607E+02 0.242E+03 0.294E+02 -.241E+02 -.197E+02 0.167E-01 0.484E-01 -.970E-02 0.209E+02 0.250E+03 -.327E+03 -.164E+02 -.280E+03 0.361E+03 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.929 0.479 2.041 2 0.586 0.856 0.468 1.911 3 1.105 1.763 0.029 2.897 4 1.478 3.731 0.006 5.214 5 1.479 3.734 0.006 5.219 6 1.478 3.746 0.007 5.231 7 1.474 3.742 0.005 5.221 8 1.476 3.741 0.006 5.223 9 1.498 3.631 0.015 5.145 10 1.474 3.749 0.006 5.228 11 1.489 3.696 0.005 5.191 12 1.488 3.623 0.001 5.112 -------------------------------------------------- tot 15.66 36.94 1.03 53.63 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 196.704 User time (sec): 195.696 System time (sec): 1.008 Elapsed time (sec): 197.291 Maximum memory used (kb): 915040. Average memory used (kb): N/A Minor page faults: 196601 Major page faults: 0 Voluntary context switches: 4829