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 2024.09.29 21:26:33 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.470 0.227 0.482- 5 1.66 6 1.66 2 0.545 0.474 0.387- 6 1.69 8 1.73 3 0.331 0.376 0.663- 7 1.63 5 1.66 4 0.325 0.633 0.582- 18 0.98 7 1.64 5 0.332 0.237 0.573- 10 1.51 9 1.51 1 1.66 3 1.66 6 0.599 0.321 0.437- 12 1.51 11 1.52 1 1.66 2 1.69 7 0.279 0.526 0.698- 13 1.50 14 1.50 3 1.63 4 1.64 8 0.509 0.643 0.401- 16 1.46 17 1.50 2 1.73 9 0.329 0.115 0.661- 5 1.51 10 0.215 0.236 0.478- 5 1.51 11 0.667 0.241 0.328- 6 1.52 12 0.694 0.330 0.554- 6 1.51 13 0.130 0.512 0.709- 7 1.50 14 0.342 0.554 0.831- 7 1.50 15 0.377 0.752 0.387- 16 0.567 0.691 0.276- 8 1.46 17 0.583 0.678 0.527- 8 1.50 18 0.317 0.727 0.557- 4 0.98 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) 0.469876550 0.227272110 0.481993960 0.545204320 0.474064140 0.387404470 0.331268620 0.375844040 0.663175690 0.324693880 0.633267000 0.582289820 0.331787060 0.236892330 0.572743390 0.598879500 0.321392130 0.436676550 0.278715370 0.526218740 0.697533810 0.509296560 0.642671090 0.401252020 0.329405030 0.114542440 0.661408260 0.214558730 0.235582930 0.477855620 0.666584330 0.240550190 0.327665360 0.693725370 0.329980950 0.554368950 0.129691870 0.512174350 0.708999750 0.342058670 0.553745630 0.830876540 0.376554150 0.752144600 0.386804890 0.567045000 0.690864110 0.276208910 0.583434690 0.678078570 0.526726690 0.317306440 0.727232630 0.557073300 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.46987655 0.22727211 0.48199396 0.54520432 0.47406414 0.38740447 0.33126862 0.37584404 0.66317569 0.32469388 0.63326700 0.58228982 0.33178706 0.23689233 0.57274339 0.59887950 0.32139213 0.43667655 0.27871537 0.52621874 0.69753381 0.50929656 0.64267109 0.40125202 0.32940503 0.11454244 0.66140826 0.21455873 0.23558293 0.47785562 0.66658433 0.24055019 0.32766536 0.69372537 0.32998095 0.55436895 0.12969187 0.51217435 0.70899975 0.34205867 0.55374563 0.83087654 0.37655415 0.75214460 0.38680489 0.56704500 0.69086411 0.27620891 0.58343469 0.67807857 0.52672669 0.31730644 0.72723263 0.55707330 position of ions in cartesian coordinates (Angst): 4.69876550 2.27272110 4.81993960 5.45204320 4.74064140 3.87404470 3.31268620 3.75844040 6.63175690 3.24693880 6.33267000 5.82289820 3.31787060 2.36892330 5.72743390 5.98879500 3.21392130 4.36676550 2.78715370 5.26218740 6.97533810 5.09296560 6.42671090 4.01252020 3.29405030 1.14542440 6.61408260 2.14558730 2.35582930 4.77855620 6.66584330 2.40550190 3.27665360 6.93725370 3.29980950 5.54368950 1.29691870 5.12174350 7.08999750 3.42058670 5.53745630 8.30876540 3.76554150 7.52144600 3.86804890 5.67045000 6.90864110 2.76208910 5.83434690 6.78078570 5.26726690 3.17306440 7.27232630 5.57073300 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4067 (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 : 632 total energy-change (2. order) : 0.3630144E+03 (-0.1427399E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2749.99372152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64032670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01255786 eigenvalues EBANDS = -266.25672286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.01442617 eV energy without entropy = 363.02698404 energy(sigma->0) = 363.01861213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3580347E+03 (-0.3455768E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2749.99372152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64032670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00995086 eigenvalues EBANDS = -624.31395359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.97970416 eV energy without entropy = 4.96975330 energy(sigma->0) = 4.97638721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9876227E+02 (-0.9834496E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2749.99372152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64032670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01257839 eigenvalues EBANDS = -723.07885085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.78256557 eV energy without entropy = -93.79514396 energy(sigma->0) = -93.78675837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4644835E+01 (-0.4630632E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2749.99372152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64032670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159611 eigenvalues EBANDS = -727.72270395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.42740095 eV energy without entropy = -98.43899706 energy(sigma->0) = -98.43126632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9896833E-01 (-0.9891998E-01) number of electron 49.9999923 magnetization augmentation part 2.6777237 magnetization Broyden mixing: rms(total) = 0.21523E+01 rms(broyden)= 0.21511E+01 rms(prec ) = 0.26666E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2749.99372152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64032670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -727.82167212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.52636928 eV energy without entropy = -98.53796523 energy(sigma->0) = -98.53023459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8402502E+01 (-0.3075724E+01) number of electron 49.9999936 magnetization augmentation part 2.1070021 magnetization Broyden mixing: rms(total) = 0.11147E+01 rms(broyden)= 0.11143E+01 rms(prec ) = 0.12473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 1.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2850.20635666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.19951267 PAW double counting = 2993.78946081 -2932.12732386 entropy T*S EENTRO = 0.02345612 eigenvalues EBANDS = -624.35005172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12386773 eV energy without entropy = -90.14732385 energy(sigma->0) = -90.13168644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7621183E+00 (-0.1664062E+00) number of electron 49.9999937 magnetization augmentation part 2.0238614 magnetization Broyden mixing: rms(total) = 0.47334E+00 rms(broyden)= 0.47328E+00 rms(prec ) = 0.58224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 1.1355 1.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2872.91379496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.04190900 PAW double counting = 4413.05817413 -4351.47144451 entropy T*S EENTRO = 0.02704969 eigenvalues EBANDS = -602.65107768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36174942 eV energy without entropy = -89.38879911 energy(sigma->0) = -89.37076598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3751543E+00 (-0.5837455E-01) number of electron 49.9999936 magnetization augmentation part 2.0448068 magnetization Broyden mixing: rms(total) = 0.17086E+00 rms(broyden)= 0.17084E+00 rms(prec ) = 0.23319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 2.1563 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2886.99126747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20669490 PAW double counting = 5020.53898536 -4958.94389233 entropy T*S EENTRO = 0.02812532 eigenvalues EBANDS = -589.37267576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98659508 eV energy without entropy = -89.01472039 energy(sigma->0) = -88.99597018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8889023E-01 (-0.1353865E-01) number of electron 49.9999936 magnetization augmentation part 2.0455172 magnetization Broyden mixing: rms(total) = 0.44670E-01 rms(broyden)= 0.44640E-01 rms(prec ) = 0.87443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.3854 1.0822 1.0822 1.4133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2902.80086746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.20792769 PAW double counting = 5267.69107244 -5206.15045854 entropy T*S EENTRO = 0.02876362 eigenvalues EBANDS = -574.42157752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89770485 eV energy without entropy = -88.92646847 energy(sigma->0) = -88.90729272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8083510E-02 (-0.3293550E-02) number of electron 49.9999937 magnetization augmentation part 2.0384180 magnetization Broyden mixing: rms(total) = 0.28849E-01 rms(broyden)= 0.28834E-01 rms(prec ) = 0.55014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 2.1866 2.1866 1.0923 1.0923 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2910.49207380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54046182 PAW double counting = 5297.75109594 -5236.22283429 entropy T*S EENTRO = 0.02831630 eigenvalues EBANDS = -567.04202222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88962134 eV energy without entropy = -88.91793764 energy(sigma->0) = -88.89906011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2619586E-02 (-0.4178924E-03) number of electron 49.9999936 magnetization augmentation part 2.0398477 magnetization Broyden mixing: rms(total) = 0.12102E-01 rms(broyden)= 0.12099E-01 rms(prec ) = 0.34060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 2.4720 2.4720 1.1529 1.1529 0.9329 0.9329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2912.40079714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54542110 PAW double counting = 5262.62480835 -5201.07532930 entropy T*S EENTRO = 0.02849624 eigenvalues EBANDS = -565.16227509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89224092 eV energy without entropy = -88.92073717 energy(sigma->0) = -88.90173967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3599818E-02 (-0.3540634E-03) number of electron 49.9999936 magnetization augmentation part 2.0424800 magnetization Broyden mixing: rms(total) = 0.11406E-01 rms(broyden)= 0.11402E-01 rms(prec ) = 0.23013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 2.7543 2.6052 1.3772 0.9635 0.9635 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2914.85394511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59074914 PAW double counting = 5244.28364182 -5182.71693518 entropy T*S EENTRO = 0.02844482 eigenvalues EBANDS = -562.77523114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89584074 eV energy without entropy = -88.92428556 energy(sigma->0) = -88.90532235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 767 total energy-change (2. order) :-0.3999692E-02 (-0.2125451E-03) number of electron 49.9999936 magnetization augmentation part 2.0393905 magnetization Broyden mixing: rms(total) = 0.58932E-02 rms(broyden)= 0.58876E-02 rms(prec ) = 0.12493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6455 3.6389 2.6015 1.8852 1.0720 1.0720 0.8820 1.0060 1.0060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2916.93766442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63525433 PAW double counting = 5246.13524258 -5184.56681244 entropy T*S EENTRO = 0.02818835 eigenvalues EBANDS = -560.74148374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89984043 eV energy without entropy = -88.92802879 energy(sigma->0) = -88.90923655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.2213034E-02 (-0.6416431E-04) number of electron 49.9999936 magnetization augmentation part 2.0401890 magnetization Broyden mixing: rms(total) = 0.51234E-02 rms(broyden)= 0.51227E-02 rms(prec ) = 0.88618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6279 3.9074 2.5482 2.1148 1.1292 1.1292 0.9103 0.9103 1.0009 1.0009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2917.50668456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63359573 PAW double counting = 5242.92203201 -5181.34800840 entropy T*S EENTRO = 0.02808563 eigenvalues EBANDS = -560.17850879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90205347 eV energy without entropy = -88.93013910 energy(sigma->0) = -88.91141534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.2358424E-02 (-0.5830621E-04) number of electron 49.9999936 magnetization augmentation part 2.0405946 magnetization Broyden mixing: rms(total) = 0.25566E-02 rms(broyden)= 0.25537E-02 rms(prec ) = 0.50834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7844 5.2816 2.6693 2.3000 1.4584 1.1166 1.1166 0.9121 0.9121 1.0389 1.0389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2917.91118164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64038924 PAW double counting = 5246.29975064 -5184.72710007 entropy T*S EENTRO = 0.02797341 eigenvalues EBANDS = -559.78167838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90441189 eV energy without entropy = -88.93238531 energy(sigma->0) = -88.91373636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1348393E-02 (-0.1253308E-04) number of electron 49.9999936 magnetization augmentation part 2.0406711 magnetization Broyden mixing: rms(total) = 0.21684E-02 rms(broyden)= 0.21675E-02 rms(prec ) = 0.34726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7993 5.6501 2.6368 2.6368 1.6504 1.0690 1.0690 1.1229 1.1229 0.9789 0.9789 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.04516218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63568560 PAW double counting = 5246.32518646 -5184.75270816 entropy T*S EENTRO = 0.02787686 eigenvalues EBANDS = -559.64407377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90576028 eV energy without entropy = -88.93363714 energy(sigma->0) = -88.91505257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.8326004E-03 (-0.1567623E-04) number of electron 49.9999936 magnetization augmentation part 2.0407537 magnetization Broyden mixing: rms(total) = 0.11904E-02 rms(broyden)= 0.11888E-02 rms(prec ) = 0.18971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9094 6.7152 3.1124 2.2864 2.2864 1.4193 1.0592 1.0592 1.1150 1.1150 0.9488 0.9488 0.8469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.10187509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63439277 PAW double counting = 5247.32068654 -5185.74850304 entropy T*S EENTRO = 0.02782795 eigenvalues EBANDS = -559.58655692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90659288 eV energy without entropy = -88.93442083 energy(sigma->0) = -88.91586887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3479436E-03 (-0.3599945E-05) number of electron 49.9999936 magnetization augmentation part 2.0406887 magnetization Broyden mixing: rms(total) = 0.76563E-03 rms(broyden)= 0.76520E-03 rms(prec ) = 0.11743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9151 7.1057 3.4805 2.5023 2.3220 1.0578 1.0578 1.3651 1.0733 1.0733 1.0417 1.0417 0.8872 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.04280542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63021484 PAW double counting = 5246.46488971 -5184.89286638 entropy T*S EENTRO = 0.02779180 eigenvalues EBANDS = -559.64160029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90694083 eV energy without entropy = -88.93473263 energy(sigma->0) = -88.91620476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.1392822E-03 (-0.1718311E-05) number of electron 49.9999936 magnetization augmentation part 2.0406674 magnetization Broyden mixing: rms(total) = 0.31519E-03 rms(broyden)= 0.31466E-03 rms(prec ) = 0.57745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 7.4728 4.0851 2.5335 2.0625 2.0625 1.0609 1.0609 1.3385 1.1069 1.1069 1.0265 1.0265 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.03669852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.62996856 PAW double counting = 5246.85893578 -5185.28684489 entropy T*S EENTRO = 0.02776747 eigenvalues EBANDS = -559.64764342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90708011 eV energy without entropy = -88.93484758 energy(sigma->0) = -88.91633593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.9390172E-04 (-0.1162878E-05) number of electron 49.9999936 magnetization augmentation part 2.0406542 magnetization Broyden mixing: rms(total) = 0.29581E-03 rms(broyden)= 0.29559E-03 rms(prec ) = 0.44054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9729 7.6518 4.4423 2.6265 2.5071 1.7957 1.0690 1.0690 1.0643 1.0643 1.2460 1.1416 1.1416 0.8912 0.9416 0.9416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.02734940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63013515 PAW double counting = 5247.04381604 -5185.47166647 entropy T*S EENTRO = 0.02774953 eigenvalues EBANDS = -559.65729378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90717401 eV energy without entropy = -88.93492354 energy(sigma->0) = -88.91642386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.2610187E-04 (-0.3053316E-06) number of electron 49.9999936 magnetization augmentation part 2.0406301 magnetization Broyden mixing: rms(total) = 0.16072E-03 rms(broyden)= 0.16062E-03 rms(prec ) = 0.25954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9871 7.8537 4.7067 2.6584 2.6584 1.6063 1.6063 1.0693 1.0693 1.3378 1.3378 1.1151 1.1151 0.9574 0.8876 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.02750074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63022001 PAW double counting = 5246.88411508 -5185.31205720 entropy T*S EENTRO = 0.02773985 eigenvalues EBANDS = -559.65715201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90720011 eV energy without entropy = -88.93493996 energy(sigma->0) = -88.91644673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.1520385E-04 (-0.4716200E-06) number of electron 49.9999936 magnetization augmentation part 2.0405949 magnetization Broyden mixing: rms(total) = 0.27632E-03 rms(broyden)= 0.27617E-03 rms(prec ) = 0.36116E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9786 7.9982 4.8433 2.7591 2.7591 2.1382 1.5745 1.1641 1.1641 1.0593 1.0593 1.1061 1.1061 1.0897 1.0897 0.9134 0.9134 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.02533794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63013365 PAW double counting = 5246.63429895 -5185.06230108 entropy T*S EENTRO = 0.02772982 eigenvalues EBANDS = -559.65917363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90721532 eV energy without entropy = -88.93494514 energy(sigma->0) = -88.91645859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1525486E-05 (-0.1004359E-06) number of electron 49.9999936 magnetization augmentation part 2.0405949 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 946.91228372 -Hartree energ DENC = -2918.02378313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63015898 PAW double counting = 5246.63505028 -5185.06296746 entropy T*S EENTRO = 0.02772873 eigenvalues EBANDS = -559.66083916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90721684 eV energy without entropy = -88.93494558 energy(sigma->0) = -88.91645975 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.5144 2 -79.4067 3 -79.7500 4 -80.2069 5 -93.2279 6 -93.1981 7 -93.2051 8 -93.2060 9 -39.6792 10 -39.5580 11 -39.5366 12 -39.4375 13 -39.5242 14 -39.4418 15 -39.2059 16 -39.5624 17 -39.5778 18 -44.3890 E-fermi : -5.5632 XC(G=0): -2.6486 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5402 2.00000 2 -23.9168 2.00000 3 -23.4624 2.00000 4 -22.9505 2.00000 5 -14.3259 2.00000 6 -13.4480 2.00000 7 -12.8657 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-.313E+02 0.325E+02 0.197E+02 -.408E-02 0.991E-03 0.455E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69877 2.27272 4.81994 -0.103877 0.310606 0.163374 5.45204 4.74064 3.87404 -0.602359 0.165344 0.308755 3.31269 3.75844 6.63176 0.304228 -0.706118 -0.637676 3.24694 6.33267 5.82290 0.155305 -0.421487 -0.161895 3.31787 2.36892 5.72743 0.099634 0.020733 -0.234084 5.98880 3.21392 4.36677 -0.412887 0.523642 -0.003982 2.78715 5.26219 6.97534 -0.512070 -0.147942 1.095804 5.09297 6.42671 4.01252 0.061999 -0.006810 0.238957 3.29405 1.14542 6.61408 -0.001261 0.433467 -0.096974 2.14559 2.35583 4.77856 0.189487 0.056549 0.254062 6.66584 2.40550 3.27665 -0.279174 0.594877 0.117229 6.93725 3.29981 5.54369 -0.271973 0.241483 -0.299341 1.29692 5.12174 7.09000 0.119544 0.344469 -0.098137 3.42059 5.53746 8.30877 -0.125260 0.248850 -0.254440 3.76554 7.52145 3.86805 1.191222 -1.632034 0.090692 5.67045 6.90864 2.76209 0.557390 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1.233 2.979 0.007 4.220 5 0.667 0.933 0.291 1.891 6 0.664 0.909 0.275 1.848 7 0.668 0.954 0.312 1.935 8 0.676 0.873 0.174 1.723 9 0.149 0.001 0.000 0.150 10 0.150 0.001 0.000 0.150 11 0.148 0.001 0.000 0.149 12 0.149 0.001 0.000 0.150 13 0.151 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.133 0.000 0.000 0.133 16 0.155 0.001 0.000 0.156 17 0.149 0.001 0.000 0.150 18 0.145 0.006 0.000 0.152 -------------------------------------------------- tot 9.09 15.52 1.07 25.68 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.048 User time (sec): 162.088 System time (sec): 0.960 Elapsed time (sec): 163.286 Maximum memory used (kb): 885436. Average memory used (kb): N/A Minor page faults: 170331 Major page faults: 0 Voluntary context switches: 5042