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 07:47:57 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 0.473 0.225 0.494- 5 1.64 6 1.64 2 0.592 0.456 0.421- 6 1.64 8 1.64 3 0.314 0.350 0.675- 7 1.64 5 1.65 4 0.372 0.571 0.531- 8 1.64 7 1.64 5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.296 0.452- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.514 0.667- 13 1.48 14 1.49 3 1.64 4 1.64 8 0.511 0.596 0.447- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.332 0.098 0.663- 5 1.48 10 0.220 0.213 0.478- 5 1.49 11 0.663 0.231 0.329- 6 1.48 12 0.710 0.281 0.564- 6 1.49 13 0.158 0.553 0.658- 7 1.48 14 0.367 0.569 0.788- 7 1.49 15 0.310 0.913 0.476- 18 0.74 16 0.472 0.653 0.316- 8 1.48 17 0.598 0.687 0.526- 8 1.49 18 0.271 0.850 0.469- 15 0.74 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) 0.472539340 0.224556850 0.493744980 0.592381200 0.455617480 0.421055450 0.313708030 0.349925480 0.674655750 0.372457640 0.571014470 0.531071470 0.331503110 0.218458240 0.576808660 0.613998260 0.296254750 0.452269500 0.300282840 0.513637090 0.667297350 0.511211490 0.595917650 0.447095410 0.332283940 0.097693940 0.662955470 0.220156110 0.213403160 0.478010520 0.663090440 0.230578250 0.328829080 0.710484340 0.281489140 0.564421430 0.157564880 0.553126340 0.658465750 0.366576370 0.568536880 0.788386820 0.310446610 0.912561900 0.475638880 0.471871900 0.652738350 0.315793180 0.598150920 0.687076320 0.526053630 0.271378840 0.849931600 0.468504380 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) 0.47253934 0.22455685 0.49374498 0.59238120 0.45561748 0.42105545 0.31370803 0.34992548 0.67465575 0.37245764 0.57101447 0.53107147 0.33150311 0.21845824 0.57680866 0.61399826 0.29625475 0.45226950 0.30028284 0.51363709 0.66729735 0.51121149 0.59591765 0.44709541 0.33228394 0.09769394 0.66295547 0.22015611 0.21340316 0.47801052 0.66309044 0.23057825 0.32882908 0.71048434 0.28148914 0.56442143 0.15756488 0.55312634 0.65846575 0.36657637 0.56853688 0.78838682 0.31044661 0.91256190 0.47563888 0.47187190 0.65273835 0.31579318 0.59815092 0.68707632 0.52605363 0.27137884 0.84993160 0.46850438 position of ions in cartesian coordinates (Angst): 4.72539340 2.24556850 4.93744980 5.92381200 4.55617480 4.21055450 3.13708030 3.49925480 6.74655750 3.72457640 5.71014470 5.31071470 3.31503110 2.18458240 5.76808660 6.13998260 2.96254750 4.52269500 3.00282840 5.13637090 6.67297350 5.11211490 5.95917650 4.47095410 3.32283940 0.97693940 6.62955470 2.20156110 2.13403160 4.78010520 6.63090440 2.30578250 3.28829080 7.10484340 2.81489140 5.64421430 1.57564880 5.53126340 6.58465750 3.66576370 5.68536880 7.88386820 3.10446610 9.12561900 4.75638880 4.71871900 6.52738350 3.15793180 5.98150920 6.87076320 5.26053630 2.71378840 8.49931600 4.68504380 -------------------------------------------------------------------------------------------------------- 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 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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 1352 Maximum index for augmentation-charges 4069 (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) : 0.3744697E+03 (-0.1428695E+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 = 1075.84227806 -Hartree energ DENC = -2866.13999594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11038522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00532002 eigenvalues EBANDS = -268.07308983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.46971552 eV energy without entropy = 374.46439550 energy(sigma->0) = 374.46794218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707126E+03 (-0.3582696E+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 = 1075.84227806 -Hartree energ DENC = -2866.13999594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11038522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00221908 eigenvalues EBANDS = -638.78254025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.75716416 eV energy without entropy = 3.75494508 energy(sigma->0) = 3.75642447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1005605E+03 (-0.1002411E+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 = 1075.84227806 -Hartree energ DENC = -2866.13999594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11038522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01476283 eigenvalues EBANDS = -739.35555228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.80330412 eV energy without entropy = -96.81806695 energy(sigma->0) = -96.80822507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4503212E+01 (-0.4490750E+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 = 1075.84227806 -Hartree energ DENC = -2866.13999594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11038522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01744685 eigenvalues EBANDS = -743.86144861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30651643 eV energy without entropy = -101.32396328 energy(sigma->0) = -101.31233204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8675236E-01 (-0.8670309E-01) number of electron 49.9999985 magnetization augmentation part 2.7051916 magnetization Broyden mixing: rms(total) = 0.22798E+01 rms(broyden)= 0.22789E+01 rms(prec ) = 0.27832E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -2866.13999594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11038522 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01711001 eigenvalues EBANDS = -743.94786413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.39326879 eV energy without entropy = -101.41037880 energy(sigma->0) = -101.39897213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8721203E+01 (-0.3098796E+01) number of electron 49.9999989 magnetization augmentation part 2.1368572 magnetization Broyden mixing: rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01 rms(prec ) = 0.13262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -2968.33263202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97280364 PAW double counting = 3167.12094301 -3105.52365277 entropy T*S EENTRO = 0.01970701 eigenvalues EBANDS = -638.40666372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67206559 eV energy without entropy = -92.69177260 energy(sigma->0) = -92.67863459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8800410E+00 (-0.1736534E+00) number of electron 49.9999989 magnetization augmentation part 2.0505777 magnetization Broyden mixing: rms(total) = 0.47993E+00 rms(broyden)= 0.47987E+00 rms(prec ) = 0.58333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.1143 1.4472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -2995.02291119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.18197184 PAW double counting = 4900.89513798 -4839.43021497 entropy T*S EENTRO = 0.01671545 eigenvalues EBANDS = -612.91015299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79202462 eV energy without entropy = -91.80874007 energy(sigma->0) = -91.79759644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3774540E+00 (-0.5442625E-01) number of electron 49.9999989 magnetization augmentation part 2.0687935 magnetization Broyden mixing: rms(total) = 0.16154E+00 rms(broyden)= 0.16153E+00 rms(prec ) = 0.21980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.1958 1.1136 1.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3010.66867811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49600985 PAW double counting = 5681.64287563 -5620.19298295 entropy T*S EENTRO = 0.01463988 eigenvalues EBANDS = -598.18386416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41457061 eV energy without entropy = -91.42921049 energy(sigma->0) = -91.41945057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7950506E-01 (-0.1338761E-01) number of electron 49.9999989 magnetization augmentation part 2.0717373 magnetization Broyden mixing: rms(total) = 0.42048E-01 rms(broyden)= 0.42027E-01 rms(prec ) = 0.84307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5931 2.4477 1.1018 1.1018 1.7211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3026.23256983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49314483 PAW double counting = 5983.05587961 -5921.65820801 entropy T*S EENTRO = 0.01452322 eigenvalues EBANDS = -583.48526462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33506555 eV energy without entropy = -91.34958877 energy(sigma->0) = -91.33990663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7721750E-02 (-0.4679395E-02) number of electron 49.9999989 magnetization augmentation part 2.0605252 magnetization Broyden mixing: rms(total) = 0.30871E-01 rms(broyden)= 0.30859E-01 rms(prec ) = 0.52903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 2.5190 2.5190 0.9576 1.1761 1.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3036.30578809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89108037 PAW double counting = 5996.68838702 -5935.30717500 entropy T*S EENTRO = 0.01502375 eigenvalues EBANDS = -573.78630111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32734380 eV energy without entropy = -91.34236755 energy(sigma->0) = -91.33235172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.5003855E-02 (-0.1606105E-02) number of electron 49.9999989 magnetization augmentation part 2.0690042 magnetization Broyden mixing: rms(total) = 0.16218E-01 rms(broyden)= 0.16209E-01 rms(prec ) = 0.30364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 2.8497 2.0037 2.0037 0.9413 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3037.21393688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77736297 PAW double counting = 5909.95732032 -5848.52537055 entropy T*S EENTRO = 0.01497657 eigenvalues EBANDS = -572.82012934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33234766 eV energy without entropy = -91.34732423 energy(sigma->0) = -91.33733985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2749393E-02 (-0.3011964E-03) number of electron 49.9999989 magnetization augmentation part 2.0689496 magnetization Broyden mixing: rms(total) = 0.11576E-01 rms(broyden)= 0.11576E-01 rms(prec ) = 0.19354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8163 3.7317 2.4609 2.2202 1.1723 1.1723 0.9276 1.0291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3040.23029020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88726045 PAW double counting = 5935.26663486 -5873.83485691 entropy T*S EENTRO = 0.01497696 eigenvalues EBANDS = -569.91625146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33509705 eV energy without entropy = -91.35007401 energy(sigma->0) = -91.34008937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3714659E-02 (-0.3024171E-03) number of electron 49.9999989 magnetization augmentation part 2.0645957 magnetization Broyden mixing: rms(total) = 0.60327E-02 rms(broyden)= 0.60259E-02 rms(prec ) = 0.98183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 4.3632 2.5052 2.2344 1.4942 0.9722 1.0151 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.18474989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92236823 PAW double counting = 5942.15362394 -5880.72692906 entropy T*S EENTRO = 0.01508717 eigenvalues EBANDS = -567.99564137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33881171 eV energy without entropy = -91.35389888 energy(sigma->0) = -91.34384077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3096601E-02 (-0.9754112E-04) number of electron 49.9999989 magnetization augmentation part 2.0666094 magnetization Broyden mixing: rms(total) = 0.27848E-02 rms(broyden)= 0.27818E-02 rms(prec ) = 0.49412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9693 5.7147 2.7191 2.3347 1.7491 1.0994 1.0994 0.9302 1.0384 1.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.24101232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89988899 PAW double counting = 5937.55352149 -5876.12214085 entropy T*S EENTRO = 0.01510468 eigenvalues EBANDS = -567.92469955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34190831 eV energy without entropy = -91.35701299 energy(sigma->0) = -91.34694320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1388618E-02 (-0.1785443E-04) number of electron 49.9999989 magnetization augmentation part 2.0661632 magnetization Broyden mixing: rms(total) = 0.17272E-02 rms(broyden)= 0.17268E-02 rms(prec ) = 0.30682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9638 6.1471 2.7816 2.1517 2.1517 0.9513 0.9513 1.1588 1.1588 1.0927 1.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.50963274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90760247 PAW double counting = 5940.34722099 -5878.91870945 entropy T*S EENTRO = 0.01510795 eigenvalues EBANDS = -567.66231541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34329693 eV energy without entropy = -91.35840488 energy(sigma->0) = -91.34833291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1091831E-02 (-0.1385788E-04) number of electron 49.9999989 magnetization augmentation part 2.0664416 magnetization Broyden mixing: rms(total) = 0.10074E-02 rms(broyden)= 0.10064E-02 rms(prec ) = 0.17408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0546 6.9363 3.3561 2.5817 1.9838 1.4786 1.1543 1.1543 0.9424 0.9424 1.0355 1.0355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.42039351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89890998 PAW double counting = 5936.63915705 -5875.20911646 entropy T*S EENTRO = 0.01508105 eigenvalues EBANDS = -567.74545612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34438876 eV energy without entropy = -91.35946981 energy(sigma->0) = -91.34941577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4000877E-03 (-0.3356158E-05) number of electron 49.9999989 magnetization augmentation part 2.0663133 magnetization Broyden mixing: rms(total) = 0.96264E-03 rms(broyden)= 0.96251E-03 rms(prec ) = 0.13106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0453 7.1656 3.5322 2.5805 2.1410 1.7766 1.1482 1.1482 0.9265 0.9660 0.9660 1.0963 1.0963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.46527946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90172692 PAW double counting = 5938.37670795 -5876.94735139 entropy T*S EENTRO = 0.01508592 eigenvalues EBANDS = -567.70310804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34478885 eV energy without entropy = -91.35987476 energy(sigma->0) = -91.34981748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.1727598E-03 (-0.2365131E-05) number of electron 49.9999989 magnetization augmentation part 2.0662509 magnetization Broyden mixing: rms(total) = 0.39255E-03 rms(broyden)= 0.39197E-03 rms(prec ) = 0.55559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1171 7.4861 4.3143 2.5745 2.5745 1.7738 1.1398 1.1398 1.1606 1.1606 1.2808 0.9773 0.9773 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.42985498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90008465 PAW double counting = 5937.20525469 -5875.77568451 entropy T*S EENTRO = 0.01509951 eigenvalues EBANDS = -567.73729021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34496161 eV energy without entropy = -91.36006111 energy(sigma->0) = -91.34999477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.7854366E-04 (-0.8464576E-06) number of electron 49.9999989 magnetization augmentation part 2.0662371 magnetization Broyden mixing: rms(total) = 0.33109E-03 rms(broyden)= 0.33100E-03 rms(prec ) = 0.43368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0898 7.7122 4.4754 2.6578 2.4670 1.9187 1.1520 1.1520 1.4816 1.1511 1.1511 0.9539 0.9539 1.0155 1.0155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.41439284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89943844 PAW double counting = 5937.23422134 -5875.80463558 entropy T*S EENTRO = 0.01509798 eigenvalues EBANDS = -567.75219876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34504015 eV energy without entropy = -91.36013813 energy(sigma->0) = -91.35007281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1874287E-04 (-0.2766241E-06) number of electron 49.9999989 magnetization augmentation part 2.0661699 magnetization Broyden mixing: rms(total) = 0.15346E-03 rms(broyden)= 0.15332E-03 rms(prec ) = 0.21339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0901 7.7788 4.6614 2.5949 2.5949 1.9290 1.5700 1.5700 1.1945 1.1945 1.1687 1.1687 1.0511 0.9388 0.9682 0.9682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.43066001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90048291 PAW double counting = 5937.78845636 -5876.35909842 entropy T*S EENTRO = 0.01509525 eigenvalues EBANDS = -567.73676423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34505889 eV energy without entropy = -91.36015414 energy(sigma->0) = -91.35009064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.1292410E-04 (-0.2536661E-06) number of electron 49.9999989 magnetization augmentation part 2.0661423 magnetization Broyden mixing: rms(total) = 0.18572E-03 rms(broyden)= 0.18560E-03 rms(prec ) = 0.23822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0903 7.9668 5.0536 3.0712 2.6463 2.0915 1.9446 1.1900 1.1900 1.1761 1.1761 1.1553 1.1553 0.9320 0.9320 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.43274823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90058514 PAW double counting = 5937.59241493 -5876.16308391 entropy T*S EENTRO = 0.01509179 eigenvalues EBANDS = -567.73476080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34507182 eV energy without entropy = -91.36016361 energy(sigma->0) = -91.35010241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1808021E-05 (-0.6349232E-07) number of electron 49.9999989 magnetization augmentation part 2.0661423 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.84227806 -Hartree energ DENC = -3042.42959296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90039165 PAW double counting = 5937.55294064 -5876.12356922 entropy T*S EENTRO = 0.01509236 eigenvalues EBANDS = -567.73776535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34507362 eV energy without entropy = -91.36016598 energy(sigma->0) = -91.35010441 -------------------------------------------------------------------------------------------------------- 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 -79.7328 2 -79.7407 3 -79.7253 4 -79.7475 5 -93.1460 6 -93.1434 7 -93.1613 8 -93.1498 9 -39.6892 10 -39.6409 11 -39.6785 12 -39.6543 13 -39.7132 14 -39.7272 15 -40.5059 16 -39.6850 17 -39.6716 18 -40.5023 E-fermi : -5.7089 XC(G=0): -2.5988 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3470 2.00000 2 -23.8258 2.00000 3 -23.8093 2.00000 4 -23.2703 2.00000 5 -14.3334 2.00000 6 -13.1474 2.00000 7 -13.0567 2.00000 8 -11.1243 2.00000 9 -10.2699 2.00000 10 -9.6161 2.00000 11 -9.3409 2.00000 12 -9.2236 2.00000 13 -9.1940 2.00000 14 -9.0845 2.00000 15 -8.7786 2.00000 16 -8.6360 2.00000 17 -8.1745 2.00000 18 -7.6302 2.00000 19 -7.5669 2.00000 20 -7.2631 2.00000 21 -7.0563 2.00000 22 -6.8912 2.00000 23 -6.1836 2.00400 24 -6.1594 2.00650 25 -5.8712 1.98602 26 0.1662 0.00000 27 0.4018 0.00000 28 0.5436 0.00000 29 0.5590 0.00000 30 0.7358 0.00000 31 1.3128 0.00000 32 1.3903 0.00000 33 1.5210 0.00000 34 1.5934 0.00000 35 1.7103 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3474 2.00000 2 -23.8263 2.00000 3 -23.8097 2.00000 4 -23.2708 2.00000 5 -14.3336 2.00000 6 -13.1478 2.00000 7 -13.0569 2.00000 8 -11.1248 2.00000 9 -10.2682 2.00000 10 -9.6181 2.00000 11 -9.3406 2.00000 12 -9.2251 2.00000 13 -9.1947 2.00000 14 -9.0847 2.00000 15 -8.7787 2.00000 16 -8.6365 2.00000 17 -8.1754 2.00000 18 -7.6318 2.00000 19 -7.5673 2.00000 20 -7.2636 2.00000 21 -7.0568 2.00000 22 -6.8922 2.00000 23 -6.1843 2.00394 24 -6.1585 2.00662 25 -5.8767 1.99877 26 0.2957 0.00000 27 0.3616 0.00000 28 0.5041 0.00000 29 0.7211 0.00000 30 0.7359 0.00000 31 0.9992 0.00000 32 1.3743 0.00000 33 1.5842 0.00000 34 1.6665 0.00000 35 1.7186 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3450736246 eV energy without entropy= -91.3601659845 energy(sigma->0) = -91.35010441 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.982 0.005 4.220 2 1.234 2.980 0.005 4.219 3 1.238 2.969 0.005 4.212 4 1.236 2.976 0.005 4.217 5 0.672 0.957 0.307 1.936 6 0.671 0.959 0.311 1.942 7 0.674 0.959 0.306 1.938 8 0.673 0.957 0.309 1.939 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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): 156.725 User time (sec): 155.881 System time (sec): 0.844 Elapsed time (sec): 156.866 Maximum memory used (kb): 894980. Average memory used (kb): N/A Minor page faults: 160056 Major page faults: 0 Voluntary context switches: 3564