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 2024.09.30 01:02:59 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 0.467 0.242 0.473- 5 1.64 6 1.64 2 0.552 0.476 0.366- 6 1.64 8 1.64 3 0.332 0.380 0.660- 5 1.64 7 1.65 4 0.269 0.644 0.621- 18 0.97 7 1.65 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.531 0.638 0.373- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.671 0.256 0.326- 6 1.48 12 0.683 0.356 0.550- 6 1.49 13 0.118 0.489 0.748- 7 1.49 14 0.339 0.546 0.848- 7 1.49 15 0.389 0.672 0.343- 8 1.49 16 0.621 0.704 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.350 0.697 0.618- 4 0.97 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) 0.467399480 0.242450730 0.473340160 0.552194350 0.475522160 0.366044830 0.331703900 0.380022390 0.659685250 0.268700250 0.644207950 0.621091200 0.328049720 0.249419120 0.560160500 0.598262400 0.332011620 0.430227470 0.262729520 0.514929290 0.723827450 0.531420570 0.638496820 0.372656800 0.320026940 0.126005600 0.642797930 0.213415490 0.259489820 0.465516210 0.671138220 0.255932100 0.325663240 0.683040130 0.356398580 0.550400910 0.118103570 0.489483960 0.747690380 0.338802910 0.546233840 0.847982360 0.389140510 0.671562920 0.342742140 0.620968960 0.703820550 0.273163130 0.564697250 0.689712120 0.509581790 0.350291980 0.696818360 0.618486250 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) 0.46739948 0.24245073 0.47334016 0.55219435 0.47552216 0.36604483 0.33170390 0.38002239 0.65968525 0.26870025 0.64420795 0.62109120 0.32804972 0.24941912 0.56016050 0.59826240 0.33201162 0.43022747 0.26272952 0.51492929 0.72382745 0.53142057 0.63849682 0.37265680 0.32002694 0.12600560 0.64279793 0.21341549 0.25948982 0.46551621 0.67113822 0.25593210 0.32566324 0.68304013 0.35639858 0.55040091 0.11810357 0.48948396 0.74769038 0.33880291 0.54623384 0.84798236 0.38914051 0.67156292 0.34274214 0.62096896 0.70382055 0.27316313 0.56469725 0.68971212 0.50958179 0.35029198 0.69681836 0.61848625 position of ions in cartesian coordinates (Angst): 4.67399480 2.42450730 4.73340160 5.52194350 4.75522160 3.66044830 3.31703900 3.80022390 6.59685250 2.68700250 6.44207950 6.21091200 3.28049720 2.49419120 5.60160500 5.98262400 3.32011620 4.30227470 2.62729520 5.14929290 7.23827450 5.31420570 6.38496820 3.72656800 3.20026940 1.26005600 6.42797930 2.13415490 2.59489820 4.65516210 6.71138220 2.55932100 3.25663240 6.83040130 3.56398580 5.50400910 1.18103570 4.89483960 7.47690380 3.38802910 5.46233840 8.47982360 3.89140510 6.71562920 3.42742140 6.20968960 7.03820550 2.73163130 5.64697250 6.89712120 5.09581790 3.50291980 6.96818360 6.18486250 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4068 (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 : 624 total energy-change (2. order) : 0.3664836E+03 (-0.1429759E+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 = 871.12701931 -Hartree energ DENC = -2665.66611946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87225262 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00652323 eigenvalues EBANDS = -271.56789134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.48355589 eV energy without entropy = 366.49007912 energy(sigma->0) = 366.48573030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3630656E+03 (-0.3497094E+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 = 871.12701931 -Hartree energ DENC = -2665.66611946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87225262 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00259241 eigenvalues EBANDS = -634.64256230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41800057 eV energy without entropy = 3.41540816 energy(sigma->0) = 3.41713643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9910504E+02 (-0.9876268E+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 = 871.12701931 -Hartree energ DENC = -2665.66611946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87225262 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02052055 eigenvalues EBANDS = -733.76553465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68704364 eV energy without entropy = -95.70756418 energy(sigma->0) = -95.69388382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.4507856E+01 (-0.4498650E+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 = 871.12701931 -Hartree energ DENC = -2665.66611946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87225262 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02687561 eigenvalues EBANDS = -738.27974533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19489925 eV energy without entropy = -100.22177486 energy(sigma->0) = -100.20385779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9072136E-01 (-0.9066602E-01) number of electron 50.0000070 magnetization augmentation part 2.6713453 magnetization Broyden mixing: rms(total) = 0.22212E+01 rms(broyden)= 0.22201E+01 rms(prec ) = 0.27310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2665.66611946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87225262 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02644092 eigenvalues EBANDS = -738.37003199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28562061 eV energy without entropy = -100.31206153 energy(sigma->0) = -100.29443425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8607001E+01 (-0.3111096E+01) number of electron 50.0000061 magnetization augmentation part 2.1079348 magnetization Broyden mixing: rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2768.54807809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62926444 PAW double counting = 3104.48092152 -3042.89269728 entropy T*S EENTRO = 0.01841835 eigenvalues EBANDS = -632.12861875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67861930 eV energy without entropy = -91.69703765 energy(sigma->0) = -91.68475875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8099770E+00 (-0.1819537E+00) number of electron 50.0000060 magnetization augmentation part 2.0218822 magnetization Broyden mixing: rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00 rms(prec ) = 0.58973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 1.1375 1.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2794.60166690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70957998 PAW double counting = 4725.17175332 -4663.69235087 entropy T*S EENTRO = 0.01698643 eigenvalues EBANDS = -607.23511481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86864233 eV energy without entropy = -90.88562876 energy(sigma->0) = -90.87430448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3794243E+00 (-0.5556830E-01) number of electron 50.0000060 magnetization augmentation part 2.0448661 magnetization Broyden mixing: rms(total) = 0.16757E+00 rms(broyden)= 0.16756E+00 rms(prec ) = 0.22782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2072 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2809.62582132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95136620 PAW double counting = 5442.20668453 -5380.72985439 entropy T*S EENTRO = 0.01640670 eigenvalues EBANDS = -593.07017024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48921801 eV energy without entropy = -90.50562472 energy(sigma->0) = -90.49468691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8464461E-01 (-0.1356520E-01) number of electron 50.0000060 magnetization augmentation part 2.0480778 magnetization Broyden mixing: rms(total) = 0.42711E-01 rms(broyden)= 0.42688E-01 rms(prec ) = 0.84707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 2.3722 1.1072 1.1072 1.4928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2825.63835499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98202470 PAW double counting = 5751.10877734 -5689.68787107 entropy T*S EENTRO = 0.01609911 eigenvalues EBANDS = -577.94741901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40457341 eV energy without entropy = -90.42067252 energy(sigma->0) = -90.40993978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5308613E-02 (-0.4570832E-02) number of electron 50.0000060 magnetization augmentation part 2.0371383 magnetization Broyden mixing: rms(total) = 0.31588E-01 rms(broyden)= 0.31575E-01 rms(prec ) = 0.53673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 2.2929 2.2929 0.9133 1.1194 1.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2834.34389912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34689251 PAW double counting = 5785.52269511 -5724.11591455 entropy T*S EENTRO = 0.01578264 eigenvalues EBANDS = -569.58699189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39926479 eV energy without entropy = -90.41504743 energy(sigma->0) = -90.40452567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3909711E-02 (-0.6825888E-03) number of electron 50.0000060 magnetization augmentation part 2.0394305 magnetization Broyden mixing: rms(total) = 0.13894E-01 rms(broyden)= 0.13893E-01 rms(prec ) = 0.32106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 2.6874 1.9288 1.0264 1.1928 1.2391 1.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2835.38326550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29911157 PAW double counting = 5733.17716864 -5671.73761136 entropy T*S EENTRO = 0.01564996 eigenvalues EBANDS = -568.53639833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40317450 eV energy without entropy = -90.41882447 energy(sigma->0) = -90.40839116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3538544E-02 (-0.6842871E-03) number of electron 50.0000060 magnetization augmentation part 2.0437545 magnetization Broyden mixing: rms(total) = 0.12730E-01 rms(broyden)= 0.12720E-01 rms(prec ) = 0.22784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 2.6861 2.5495 0.9499 1.1273 1.1273 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2837.78427705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36987951 PAW double counting = 5731.58998053 -5670.13741701 entropy T*S EENTRO = 0.01553137 eigenvalues EBANDS = -566.22258091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40671305 eV energy without entropy = -90.42224442 energy(sigma->0) = -90.41189017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2654425E-02 (-0.1407890E-03) number of electron 50.0000060 magnetization augmentation part 2.0427031 magnetization Broyden mixing: rms(total) = 0.76006E-02 rms(broyden)= 0.75995E-02 rms(prec ) = 0.14580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 3.3809 2.5132 2.0942 0.9312 1.0913 1.0913 1.0945 1.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2838.63565501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35549067 PAW double counting = 5712.56618133 -5651.11100283 entropy T*S EENTRO = 0.01551837 eigenvalues EBANDS = -565.36207052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40936747 eV energy without entropy = -90.42488584 energy(sigma->0) = -90.41454026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2973790E-02 (-0.1410921E-03) number of electron 50.0000060 magnetization augmentation part 2.0412223 magnetization Broyden mixing: rms(total) = 0.58483E-02 rms(broyden)= 0.58448E-02 rms(prec ) = 0.92204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 4.3924 2.4715 2.3772 1.1428 1.1428 1.0667 0.8941 0.9929 0.9929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.08291449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39136727 PAW double counting = 5723.35628669 -5661.90213029 entropy T*S EENTRO = 0.01545975 eigenvalues EBANDS = -563.95258071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41234126 eV energy without entropy = -90.42780101 energy(sigma->0) = -90.41749451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2060110E-02 (-0.3895208E-04) number of electron 50.0000060 magnetization augmentation part 2.0401579 magnetization Broyden mixing: rms(total) = 0.45693E-02 rms(broyden)= 0.45680E-02 rms(prec ) = 0.66791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7651 5.1006 2.6567 2.3484 1.0749 1.0749 1.3892 1.0720 1.0720 0.9311 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.59375734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40477821 PAW double counting = 5727.86795382 -5666.41672506 entropy T*S EENTRO = 0.01542240 eigenvalues EBANDS = -563.45424391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41440137 eV energy without entropy = -90.42982377 energy(sigma->0) = -90.41954217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1316006E-02 (-0.7497593E-04) number of electron 50.0000060 magnetization augmentation part 2.0420356 magnetization Broyden mixing: rms(total) = 0.35102E-02 rms(broyden)= 0.35059E-02 rms(prec ) = 0.49045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 5.8711 3.0430 2.6329 1.7648 1.0206 1.0206 1.1486 1.1486 1.1250 0.9624 0.8588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.52839164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39109465 PAW double counting = 5722.34732064 -5660.89171548 entropy T*S EENTRO = 0.01541273 eigenvalues EBANDS = -563.51160880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41571738 eV energy without entropy = -90.43113012 energy(sigma->0) = -90.42085496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.8366400E-03 (-0.1815769E-04) number of electron 50.0000060 magnetization augmentation part 2.0420184 magnetization Broyden mixing: rms(total) = 0.21330E-02 rms(broyden)= 0.21324E-02 rms(prec ) = 0.27108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8363 6.4054 3.0458 2.4840 2.0423 0.9972 0.9972 1.1305 1.1305 1.0006 1.0006 0.9577 0.8442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.59815730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39062228 PAW double counting = 5724.41828381 -5662.96301035 entropy T*S EENTRO = 0.01542202 eigenvalues EBANDS = -563.44188499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41655402 eV energy without entropy = -90.43197604 energy(sigma->0) = -90.42169469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1408144E-03 (-0.3701758E-05) number of electron 50.0000060 magnetization augmentation part 2.0419826 magnetization Broyden mixing: rms(total) = 0.14235E-02 rms(broyden)= 0.14232E-02 rms(prec ) = 0.18733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8982 6.5418 3.2072 2.5199 2.5199 1.6322 1.0147 1.0147 1.1564 1.1564 1.0748 1.0748 0.8817 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.55272720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38773511 PAW double counting = 5723.76865025 -5662.31300703 entropy T*S EENTRO = 0.01541744 eigenvalues EBANDS = -563.48493392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41669484 eV energy without entropy = -90.43211228 energy(sigma->0) = -90.42183398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2631401E-03 (-0.6801747E-05) number of electron 50.0000060 magnetization augmentation part 2.0414752 magnetization Broyden mixing: rms(total) = 0.61969E-03 rms(broyden)= 0.61858E-03 rms(prec ) = 0.81810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9199 7.2648 4.0189 2.6403 2.3252 1.6610 0.9918 0.9918 1.1064 1.1064 1.0730 1.0730 0.9356 0.8630 0.8268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.57003223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38908472 PAW double counting = 5726.00893123 -5664.55380423 entropy T*S EENTRO = 0.01541053 eigenvalues EBANDS = -563.46871851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41695798 eV energy without entropy = -90.43236851 energy(sigma->0) = -90.42209482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2072005E-04 (-0.5419733E-06) number of electron 50.0000060 magnetization augmentation part 2.0414536 magnetization Broyden mixing: rms(total) = 0.61917E-03 rms(broyden)= 0.61906E-03 rms(prec ) = 0.77532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9071 7.3759 4.0767 2.6752 2.2095 1.9466 1.0518 1.0518 1.0950 1.0950 1.1517 1.1517 0.9663 0.9663 0.9384 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.56641706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38890871 PAW double counting = 5725.96384726 -5664.50877329 entropy T*S EENTRO = 0.01541165 eigenvalues EBANDS = -563.47212648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41697870 eV energy without entropy = -90.43239035 energy(sigma->0) = -90.42211591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.3679680E-04 (-0.6285335E-06) number of electron 50.0000060 magnetization augmentation part 2.0414888 magnetization Broyden mixing: rms(total) = 0.43450E-03 rms(broyden)= 0.43433E-03 rms(prec ) = 0.54924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9626 7.6955 4.6306 2.7936 2.6500 2.0604 1.0254 1.0254 1.1425 1.1425 1.3701 1.1442 1.1442 0.9142 0.9142 0.8745 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.56635716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38923456 PAW double counting = 5725.37774687 -5663.92282979 entropy T*S EENTRO = 0.01541422 eigenvalues EBANDS = -563.47239470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41701549 eV energy without entropy = -90.43242971 energy(sigma->0) = -90.42215356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2069491E-04 (-0.3818799E-06) number of electron 50.0000060 magnetization augmentation part 2.0415209 magnetization Broyden mixing: rms(total) = 0.30988E-03 rms(broyden)= 0.30983E-03 rms(prec ) = 0.39095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9085 7.7732 4.6432 2.7522 2.7522 2.1234 1.6872 1.0097 1.0097 1.0906 1.0906 1.0987 1.0987 0.8996 0.8996 0.8802 0.8802 0.7549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.55289541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38856901 PAW double counting = 5724.73070579 -5663.27572257 entropy T*S EENTRO = 0.01541385 eigenvalues EBANDS = -563.48527737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41703619 eV energy without entropy = -90.43245004 energy(sigma->0) = -90.42217414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2677724E-05 (-0.2825602E-06) number of electron 50.0000060 magnetization augmentation part 2.0415209 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.12701931 -Hartree energ DENC = -2840.54748903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38822048 PAW double counting = 5724.55677720 -5663.10168874 entropy T*S EENTRO = 0.01541198 eigenvalues EBANDS = -563.49044126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41703887 eV energy without entropy = -90.43245084 energy(sigma->0) = -90.42217619 -------------------------------------------------------------------------------------------------------- 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 -79.6535 2 -79.7159 3 -79.6824 4 -79.6295 5 -93.1220 6 -93.0952 7 -92.9944 8 -92.8324 9 -39.6628 10 -39.6462 11 -39.6361 12 -39.6190 13 -39.6455 14 -39.6138 15 -39.7054 16 -39.7669 17 -39.8744 18 -43.9374 E-fermi : -5.7861 XC(G=0): -2.6523 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2164 2.00000 2 -24.0154 2.00000 3 -23.6784 2.00000 4 -23.3392 2.00000 5 -14.0739 2.00000 6 -13.4416 2.00000 7 -12.5947 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0.174E+02 0.137E+02 0.287E+02 -.224E-02 0.126E-02 0.934E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67399 2.42451 4.73340 0.003738 0.012460 -0.002178 5.52194 4.75522 3.66045 0.014287 0.013536 -0.020295 3.31704 3.80022 6.59685 -0.031648 -0.030868 0.001793 2.68700 6.44208 6.21091 -0.034290 0.009431 -0.005781 3.28050 2.49419 5.60161 0.019211 0.017783 0.005249 5.98262 3.32012 4.30227 0.016838 -0.021258 -0.004328 2.62730 5.14929 7.23827 0.005163 0.018551 0.041822 5.31421 6.38497 3.72657 -0.068674 0.007030 -0.034872 3.20027 1.26006 6.42798 -0.002224 0.002779 -0.002475 2.13415 2.59490 4.65516 -0.006940 0.008211 0.019739 6.71138 2.55932 3.25663 -0.009708 -0.014904 -0.001341 6.83040 3.56399 5.50401 -0.000959 0.021450 0.003658 1.18104 4.89484 7.47690 0.038506 0.018453 -0.010470 3.38803 5.46234 8.47982 -0.024944 -0.043899 0.030883 3.89141 6.71563 3.42742 0.045307 -0.007292 -0.026362 6.20969 7.03821 2.73163 0.027362 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2.945 0.011 4.201 5 0.671 0.956 0.306 1.934 6 0.671 0.958 0.309 1.937 7 0.674 0.961 0.301 1.936 8 0.686 0.978 0.205 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.176 User time (sec): 159.252 System time (sec): 0.924 Elapsed time (sec): 160.317 Maximum memory used (kb): 888464. Average memory used (kb): N/A Minor page faults: 176536 Major page faults: 0 Voluntary context switches: 2930