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 06:14:46 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 0.474 0.246 0.489- 6 1.63 5 1.64 2 0.561 0.500 0.501- 8 1.65 6 1.65 3 0.279 0.364 0.638- 5 1.63 7 1.65 4 0.183 0.598 0.527- 18 1.01 7 1.66 5 0.328 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.603 0.344 0.468- 12 1.48 11 1.48 1 1.63 2 1.65 7 0.242 0.523 0.662- 14 1.50 13 1.52 3 1.65 4 1.66 8 0.567 0.655 0.445- 17 1.49 15 1.51 16 1.51 2 1.65 9 0.339 0.119 0.661- 5 1.48 10 0.227 0.190 0.458- 5 1.49 11 0.645 0.337 0.326- 6 1.48 12 0.710 0.305 0.562- 6 1.48 13 0.134 0.522 0.768- 7 1.52 14 0.367 0.596 0.701- 7 1.50 15 0.481 0.732 0.542- 8 1.51 16 0.507 0.663 0.307- 8 1.51 17 0.707 0.706 0.437- 8 1.49 18 0.256 0.646 0.477- 4 1.01 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) 0.474372370 0.245707670 0.489274400 0.560750970 0.499748120 0.501370950 0.279080210 0.363844780 0.637606630 0.182876520 0.597660210 0.526736170 0.327536490 0.227886040 0.561064400 0.602870030 0.343562980 0.467931350 0.242171190 0.522954710 0.662247830 0.567250020 0.654563460 0.444724590 0.338524360 0.119364690 0.661342300 0.226925500 0.189792330 0.457806210 0.645473060 0.337285070 0.326247480 0.710061490 0.305141760 0.562208060 0.133856450 0.522423750 0.768449370 0.367050280 0.596070640 0.701312560 0.481430380 0.731770130 0.541629670 0.506780620 0.662619230 0.306704520 0.706863980 0.706086900 0.437093500 0.256212090 0.646035520 0.477308190 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) 0.47437237 0.24570767 0.48927440 0.56075097 0.49974812 0.50137095 0.27908021 0.36384478 0.63760663 0.18287652 0.59766021 0.52673617 0.32753649 0.22788604 0.56106440 0.60287003 0.34356298 0.46793135 0.24217119 0.52295471 0.66224783 0.56725002 0.65456346 0.44472459 0.33852436 0.11936469 0.66134230 0.22692550 0.18979233 0.45780621 0.64547306 0.33728507 0.32624748 0.71006149 0.30514176 0.56220806 0.13385645 0.52242375 0.76844937 0.36705028 0.59607064 0.70131256 0.48143038 0.73177013 0.54162967 0.50678062 0.66261923 0.30670452 0.70686398 0.70608690 0.43709350 0.25621209 0.64603552 0.47730819 position of ions in cartesian coordinates (Angst): 4.74372370 2.45707670 4.89274400 5.60750970 4.99748120 5.01370950 2.79080210 3.63844780 6.37606630 1.82876520 5.97660210 5.26736170 3.27536490 2.27886040 5.61064400 6.02870030 3.43562980 4.67931350 2.42171190 5.22954710 6.62247830 5.67250020 6.54563460 4.44724590 3.38524360 1.19364690 6.61342300 2.26925500 1.89792330 4.57806210 6.45473060 3.37285070 3.26247480 7.10061490 3.05141760 5.62208060 1.33856450 5.22423750 7.68449370 3.67050280 5.96070640 7.01312560 4.81430380 7.31770130 5.41629670 5.06780620 6.62619230 3.06704520 7.06863980 7.06086900 4.37093500 2.56212090 6.46035520 4.77308190 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1350 Maximum index for augmentation-charges 4061 (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) : 0.3671409E+03 (-0.1429061E+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 = 930.98555938 -Hartree energ DENC = -2727.77718224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86171776 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00403807 eigenvalues EBANDS = -268.64994859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.14092623 eV energy without entropy = 367.14496430 energy(sigma->0) = 367.14227226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3636431E+03 (-0.3505295E+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 = 930.98555938 -Hartree energ DENC = -2727.77718224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86171776 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00682176 eigenvalues EBANDS = -632.30386194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.49787272 eV energy without entropy = 3.49105096 energy(sigma->0) = 3.49559880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9892144E+02 (-0.9859452E+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 = 930.98555938 -Hartree energ DENC = -2727.77718224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86171776 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02642705 eigenvalues EBANDS = -731.24490304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.42356310 eV energy without entropy = -95.44999015 energy(sigma->0) = -95.43237212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4459893E+01 (-0.4449503E+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 = 930.98555938 -Hartree energ DENC = -2727.77718224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86171776 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02928061 eigenvalues EBANDS = -735.70764956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.88345606 eV energy without entropy = -99.91273666 energy(sigma->0) = -99.89321626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8813345E-01 (-0.8809342E-01) number of electron 50.0000049 magnetization augmentation part 2.6553976 magnetization Broyden mixing: rms(total) = 0.22057E+01 rms(broyden)= 0.22046E+01 rms(prec ) = 0.27125E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2727.77718224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86171776 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02920819 eigenvalues EBANDS = -735.79571060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.97158951 eV energy without entropy = -100.00079770 energy(sigma->0) = -99.98132557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8457298E+01 (-0.3054434E+01) number of electron 50.0000041 magnetization augmentation part 2.0917382 magnetization Broyden mixing: rms(total) = 0.11616E+01 rms(broyden)= 0.11613E+01 rms(prec ) = 0.12943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 1.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2829.41784568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54026126 PAW double counting = 3091.20867454 -3029.58895646 entropy T*S EENTRO = 0.03013106 eigenvalues EBANDS = -630.90726692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.51429164 eV energy without entropy = -91.54442270 energy(sigma->0) = -91.52433532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7988120E+00 (-0.1753581E+00) number of electron 50.0000038 magnetization augmentation part 2.0097934 magnetization Broyden mixing: rms(total) = 0.48088E+00 rms(broyden)= 0.48082E+00 rms(prec ) = 0.58624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.1280 1.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2854.66275173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.55885279 PAW double counting = 4679.29237211 -4617.75968496 entropy T*S EENTRO = 0.02708511 eigenvalues EBANDS = -606.79206349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71547960 eV energy without entropy = -90.74256471 energy(sigma->0) = -90.72450797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3720630E+00 (-0.5362716E-01) number of electron 50.0000038 magnetization augmentation part 2.0327766 magnetization Broyden mixing: rms(total) = 0.16651E+00 rms(broyden)= 0.16650E+00 rms(prec ) = 0.22712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 2.2094 1.0946 1.0946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2869.76867079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.78874219 PAW double counting = 5393.19478888 -5331.66667341 entropy T*S EENTRO = 0.02406998 eigenvalues EBANDS = -592.53638403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34341659 eV energy without entropy = -90.36748658 energy(sigma->0) = -90.35143992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8428075E-01 (-0.1364056E-01) number of electron 50.0000039 magnetization augmentation part 2.0350782 magnetization Broyden mixing: rms(total) = 0.44182E-01 rms(broyden)= 0.44158E-01 rms(prec ) = 0.86540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 2.3303 1.1041 1.1041 1.4068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2885.67651031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.80328513 PAW double counting = 5708.13211238 -5646.66399066 entropy T*S EENTRO = 0.02415112 eigenvalues EBANDS = -577.49889407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25913585 eV energy without entropy = -90.28328697 energy(sigma->0) = -90.26718622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6814403E-02 (-0.3852698E-02) number of electron 50.0000038 magnetization augmentation part 2.0252220 magnetization Broyden mixing: rms(total) = 0.30221E-01 rms(broyden)= 0.30204E-01 rms(prec ) = 0.54849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 2.2262 2.2262 0.9197 1.1142 1.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2893.63200390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12879152 PAW double counting = 5736.62845892 -5675.17083967 entropy T*S EENTRO = 0.02565034 eigenvalues EBANDS = -569.85308922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25232144 eV energy without entropy = -90.27797178 energy(sigma->0) = -90.26087156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2867265E-02 (-0.5863778E-03) number of electron 50.0000038 magnetization augmentation part 2.0268185 magnetization Broyden mixing: rms(total) = 0.14856E-01 rms(broyden)= 0.14851E-01 rms(prec ) = 0.35004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 2.6007 2.0798 1.0475 1.0475 1.1760 1.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2895.29962525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11691219 PAW double counting = 5693.16361355 -5631.67668705 entropy T*S EENTRO = 0.02627648 eigenvalues EBANDS = -568.20638919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25518871 eV energy without entropy = -90.28146519 energy(sigma->0) = -90.26394754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2373406E-02 (-0.5086174E-03) number of electron 50.0000039 magnetization augmentation part 2.0298260 magnetization Broyden mixing: rms(total) = 0.10571E-01 rms(broyden)= 0.10561E-01 rms(prec ) = 0.23254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 2.7157 2.6130 0.9719 1.1424 1.1424 1.1148 1.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2897.77174209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18657414 PAW double counting = 5688.38843777 -5626.89067740 entropy T*S EENTRO = 0.02632850 eigenvalues EBANDS = -565.81719360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25756212 eV energy without entropy = -90.28389061 energy(sigma->0) = -90.26633828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.3190177E-02 (-0.1105742E-03) number of electron 50.0000038 magnetization augmentation part 2.0297484 magnetization Broyden mixing: rms(total) = 0.76296E-02 rms(broyden)= 0.76289E-02 rms(prec ) = 0.14847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7095 3.7099 2.5716 2.0814 0.9249 1.0749 1.0749 1.1191 1.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2899.13079309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18332638 PAW double counting = 5666.69600888 -5605.19162168 entropy T*S EENTRO = 0.02655754 eigenvalues EBANDS = -564.46494091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26075229 eV energy without entropy = -90.28730983 energy(sigma->0) = -90.26960480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3363720E-02 (-0.1203310E-03) number of electron 50.0000038 magnetization augmentation part 2.0285053 magnetization Broyden mixing: rms(total) = 0.46122E-02 rms(broyden)= 0.46097E-02 rms(prec ) = 0.82298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7889 4.6331 2.6466 2.3439 1.1618 1.1618 0.9222 1.0830 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2900.57674662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21537720 PAW double counting = 5678.70040101 -5617.19672587 entropy T*S EENTRO = 0.02661509 eigenvalues EBANDS = -563.05374740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26411601 eV energy without entropy = -90.29073110 energy(sigma->0) = -90.27298771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.2907721E-02 (-0.5803668E-04) number of electron 50.0000038 magnetization augmentation part 2.0277007 magnetization Broyden mixing: rms(total) = 0.33989E-02 rms(broyden)= 0.33969E-02 rms(prec ) = 0.51230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8344 5.4440 2.7710 2.2774 1.7072 1.1042 1.1042 1.0786 1.0786 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.07993962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22249789 PAW double counting = 5680.72289668 -5619.22195350 entropy T*S EENTRO = 0.02651267 eigenvalues EBANDS = -562.55774843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26702373 eV energy without entropy = -90.29353641 energy(sigma->0) = -90.27586129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1125563E-02 (-0.3035150E-04) number of electron 50.0000038 magnetization augmentation part 2.0287352 magnetization Broyden mixing: rms(total) = 0.31036E-02 rms(broyden)= 0.31021E-02 rms(prec ) = 0.42988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8571 6.0116 2.9878 2.4348 1.8278 1.0151 1.0151 1.1101 1.1101 1.0021 1.0021 0.9108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.00391824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20958341 PAW double counting = 5676.85979490 -5615.35524979 entropy T*S EENTRO = 0.02649618 eigenvalues EBANDS = -562.62556632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26814930 eV energy without entropy = -90.29464547 energy(sigma->0) = -90.27698136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.5906440E-03 (-0.1566709E-04) number of electron 50.0000038 magnetization augmentation part 2.0289970 magnetization Broyden mixing: rms(total) = 0.15064E-02 rms(broyden)= 0.15050E-02 rms(prec ) = 0.21951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7727 6.1276 2.8765 2.3186 1.9773 1.0313 1.0313 1.0806 1.0806 1.0171 1.0171 0.9751 0.7391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.03133475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20874641 PAW double counting = 5678.42067840 -5616.91596302 entropy T*S EENTRO = 0.02653594 eigenvalues EBANDS = -562.59811348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26873994 eV energy without entropy = -90.29527588 energy(sigma->0) = -90.27758525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2338286E-03 (-0.7527836E-05) number of electron 50.0000038 magnetization augmentation part 2.0286196 magnetization Broyden mixing: rms(total) = 0.14152E-02 rms(broyden)= 0.14143E-02 rms(prec ) = 0.19459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9046 6.9032 3.5208 2.6348 2.2264 1.6468 1.0758 1.0758 1.0645 1.0645 0.9236 0.8474 0.8881 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.02202549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20844695 PAW double counting = 5678.69903722 -5617.19465786 entropy T*S EENTRO = 0.02654293 eigenvalues EBANDS = -562.60702809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26897377 eV energy without entropy = -90.29551670 energy(sigma->0) = -90.27782141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.2441751E-03 (-0.2996792E-05) number of electron 50.0000038 magnetization augmentation part 2.0285560 magnetization Broyden mixing: rms(total) = 0.10729E-02 rms(broyden)= 0.10726E-02 rms(prec ) = 0.13820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8964 7.3328 3.7649 2.6544 2.1813 1.7200 1.0549 1.0549 1.0897 1.0897 0.9319 0.9113 0.9113 0.9260 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.03453582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20852192 PAW double counting = 5679.32636382 -5617.82194868 entropy T*S EENTRO = 0.02653590 eigenvalues EBANDS = -562.59486566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26921794 eV energy without entropy = -90.29575385 energy(sigma->0) = -90.27806324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.5106549E-04 (-0.1673847E-05) number of electron 50.0000038 magnetization augmentation part 2.0285767 magnetization Broyden mixing: rms(total) = 0.31241E-03 rms(broyden)= 0.31117E-03 rms(prec ) = 0.44769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8552 7.3994 3.7713 2.6075 2.2027 1.4495 1.4495 0.9541 0.9541 1.0954 1.0954 1.0995 1.0995 0.9084 0.9084 0.8332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.03173862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20856911 PAW double counting = 5678.98426537 -5617.48003586 entropy T*S EENTRO = 0.02652980 eigenvalues EBANDS = -562.59756938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26926901 eV energy without entropy = -90.29579881 energy(sigma->0) = -90.27811228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3408258E-04 (-0.6714303E-06) number of electron 50.0000038 magnetization augmentation part 2.0285661 magnetization Broyden mixing: rms(total) = 0.26463E-03 rms(broyden)= 0.26431E-03 rms(prec ) = 0.37202E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9104 7.8238 4.2546 2.6602 2.6602 1.7232 1.7232 0.9357 0.9357 1.0706 1.0706 1.0875 1.0875 0.9083 0.9083 0.8582 0.8582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.02296294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20813678 PAW double counting = 5678.69007032 -5617.18592546 entropy T*S EENTRO = 0.02652995 eigenvalues EBANDS = -562.60586232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26930309 eV energy without entropy = -90.29583304 energy(sigma->0) = -90.27814641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.2040084E-04 (-0.2736669E-06) number of electron 50.0000038 magnetization augmentation part 2.0285879 magnetization Broyden mixing: rms(total) = 0.25253E-03 rms(broyden)= 0.25249E-03 rms(prec ) = 0.32807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8990 7.8145 4.6454 2.8932 2.5197 1.9234 1.4445 1.0829 1.0829 0.9948 0.9948 1.0908 1.0908 0.9975 0.9975 0.9018 0.9018 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.01457977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20778092 PAW double counting = 5678.51205793 -5617.00788837 entropy T*S EENTRO = 0.02652997 eigenvalues EBANDS = -562.61393475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26932349 eV energy without entropy = -90.29585347 energy(sigma->0) = -90.27816682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3398306E-05 (-0.8185150E-07) number of electron 50.0000038 magnetization augmentation part 2.0285879 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.98555938 -Hartree energ DENC = -2901.01987568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20814706 PAW double counting = 5678.71711584 -5617.21301720 entropy T*S EENTRO = 0.02653217 eigenvalues EBANDS = -562.60893965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26932689 eV energy without entropy = -90.29585906 energy(sigma->0) = -90.27817095 -------------------------------------------------------------------------------------------------------- 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 -79.8356 2 -79.7258 3 -79.5529 4 -79.5541 5 -93.1389 6 -93.1830 7 -92.8798 8 -92.9281 9 -39.6929 10 -39.7005 11 -39.7898 12 -39.7934 13 -39.3095 14 -39.3483 15 -39.8553 16 -39.7735 17 -39.9486 18 -43.4964 E-fermi : -5.8011 XC(G=0): -2.6385 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2281 2.00000 2 -23.9077 2.00000 3 -23.6362 2.00000 4 -23.3174 2.00000 5 -14.0947 2.00000 6 -13.3722 2.00000 7 -12.4452 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0.400E+02 0.173E+02 -.976E+01 -.179E-03 -.162E-02 0.954E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74372 2.45708 4.89274 -0.221278 -0.127286 -0.018966 5.60751 4.99748 5.01371 0.151844 -0.160327 -0.095485 2.79080 3.63845 6.37607 -0.020252 0.015339 -0.093404 1.82877 5.97660 5.26736 1.098988 0.691825 -0.788181 3.27536 2.27886 5.61064 -0.202862 0.141038 0.120453 6.02870 3.43563 4.67931 0.044879 0.499817 0.003384 2.42171 5.22955 6.62248 -0.075242 -0.192334 0.600494 5.67250 6.54563 4.44725 -0.364196 0.022917 -0.029681 3.38524 1.19365 6.61342 0.063078 -0.068680 0.113257 2.26926 1.89792 4.57806 0.074150 0.069440 -0.073733 6.45473 3.37285 3.26247 0.069013 -0.128929 -0.143319 7.10061 3.05142 5.62208 0.124599 -0.109383 0.067652 1.33856 5.22424 7.68449 0.358223 0.095459 -0.450664 3.67050 5.96071 7.01313 -0.204130 -0.181451 0.130475 4.81430 7.31770 5.41630 0.240327 0.078932 -0.264835 5.06781 6.62619 3.06705 0.068467 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2.915 0.010 4.175 5 0.670 0.957 0.311 1.938 6 0.674 0.965 0.310 1.949 7 0.672 0.948 0.292 1.912 8 0.687 0.973 0.201 1.860 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.149 0.001 0.000 0.149 14 0.151 0.001 0.000 0.152 15 0.149 0.001 0.000 0.150 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.144 0.005 0.000 0.149 -------------------------------------------------- tot 9.16 15.70 1.14 25.99 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 161.585 User time (sec): 160.745 System time (sec): 0.840 Elapsed time (sec): 161.742 Maximum memory used (kb): 893260. Average memory used (kb): N/A Minor page faults: 157512 Major page faults: 0 Voluntary context switches: 3281