vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:15:16 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 0.468 0.243 0.472- 5 1.64 6 1.65 2 0.558 0.475 0.367- 6 1.64 8 1.66 3 0.332 0.378 0.658- 5 1.63 7 1.65 4 0.271 0.645 0.627- 18 0.97 7 1.66 5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.602 0.331 0.431- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.267 0.514 0.727- 13 1.49 14 1.50 3 1.65 4 1.66 8 0.528 0.638 0.371- 16 1.48 17 1.49 15 1.51 2 1.66 9 0.317 0.126 0.639- 5 1.49 10 0.214 0.263 0.462- 5 1.49 11 0.675 0.249 0.330- 6 1.49 12 0.685 0.350 0.554- 6 1.50 13 0.122 0.489 0.747- 7 1.49 14 0.342 0.532 0.856- 7 1.50 15 0.388 0.683 0.338- 8 1.51 16 0.613 0.704 0.271- 8 1.48 17 0.559 0.689 0.508- 8 1.49 18 0.342 0.712 0.616- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467717420 0.242867160 0.471529830 0.558198220 0.475329800 0.366507580 0.332282380 0.378369690 0.658404600 0.271420200 0.645456820 0.626996910 0.327791250 0.250463220 0.557231750 0.601579100 0.330902500 0.431165520 0.267098700 0.513798500 0.727368720 0.527559550 0.638177870 0.371492810 0.317011760 0.125824830 0.638595010 0.213606810 0.263379070 0.461629780 0.674823920 0.249113150 0.329913800 0.685060750 0.349972900 0.554259080 0.121865020 0.489114400 0.747087340 0.341889590 0.532371370 0.855765220 0.387666130 0.682640070 0.338098760 0.613267670 0.704441720 0.271193510 0.559320350 0.688747550 0.508121320 0.341927310 0.711547340 0.615696430 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) 0.46771742 0.24286716 0.47152983 0.55819822 0.47532980 0.36650758 0.33228238 0.37836969 0.65840460 0.27142020 0.64545682 0.62699691 0.32779125 0.25046322 0.55723175 0.60157910 0.33090250 0.43116552 0.26709870 0.51379850 0.72736872 0.52755955 0.63817787 0.37149281 0.31701176 0.12582483 0.63859501 0.21360681 0.26337907 0.46162978 0.67482392 0.24911315 0.32991380 0.68506075 0.34997290 0.55425908 0.12186502 0.48911440 0.74708734 0.34188959 0.53237137 0.85576522 0.38766613 0.68264007 0.33809876 0.61326767 0.70444172 0.27119351 0.55932035 0.68874755 0.50812132 0.34192731 0.71154734 0.61569643 position of ions in cartesian coordinates (Angst): 4.67717420 2.42867160 4.71529830 5.58198220 4.75329800 3.66507580 3.32282380 3.78369690 6.58404600 2.71420200 6.45456820 6.26996910 3.27791250 2.50463220 5.57231750 6.01579100 3.30902500 4.31165520 2.67098700 5.13798500 7.27368720 5.27559550 6.38177870 3.71492810 3.17011760 1.25824830 6.38595010 2.13606810 2.63379070 4.61629780 6.74823920 2.49113150 3.29913800 6.85060750 3.49972900 5.54259080 1.21865020 4.89114400 7.47087340 3.41889590 5.32371370 8.55765220 3.87666130 6.82640070 3.38098760 6.13267670 7.04441720 2.71193510 5.59320350 6.88747550 5.08121320 3.41927310 7.11547340 6.15696430 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4055 (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) : 0.3649312E+03 (-0.1428902E+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 = 854.70140684 -Hartree energ DENC = -2651.09512000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75090613 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00217014 eigenvalues EBANDS = -271.15294085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.93124024 eV energy without entropy = 364.92907010 energy(sigma->0) = 364.93051686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3624250E+03 (-0.3504506E+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 = 854.70140684 -Hartree energ DENC = -2651.09512000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75090613 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00209868 eigenvalues EBANDS = -633.57791436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.50619528 eV energy without entropy = 2.50409659 energy(sigma->0) = 2.50549572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9827143E+02 (-0.9794522E+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 = 854.70140684 -Hartree energ DENC = -2651.09512000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75090613 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02153664 eigenvalues EBANDS = -731.86877823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76523064 eV energy without entropy = -95.78676728 energy(sigma->0) = -95.77240952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4325074E+01 (-0.4315174E+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 = 854.70140684 -Hartree energ DENC = -2651.09512000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75090613 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02925629 eigenvalues EBANDS = -736.20157166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.09030442 eV energy without entropy = -100.11956071 energy(sigma->0) = -100.10005652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8572286E-01 (-0.8567686E-01) number of electron 50.0000004 magnetization augmentation part 2.6784379 magnetization Broyden mixing: rms(total) = 0.22112E+01 rms(broyden)= 0.22101E+01 rms(prec ) = 0.27230E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2651.09512000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75090613 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02877030 eigenvalues EBANDS = -736.28680854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17602728 eV energy without entropy = -100.20479758 energy(sigma->0) = -100.18561738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8612266E+01 (-0.3125964E+01) number of electron 50.0000004 magnetization augmentation part 2.1135124 magnetization Broyden mixing: rms(total) = 0.11591E+01 rms(broyden)= 0.11587E+01 rms(prec ) = 0.12919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 1.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2753.85889131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.50409685 PAW double counting = 3087.04395537 -3025.45735062 entropy T*S EENTRO = 0.01836606 eigenvalues EBANDS = -630.15049609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.56376170 eV energy without entropy = -91.58212776 energy(sigma->0) = -91.56988372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7987956E+00 (-0.1813180E+00) number of electron 50.0000003 magnetization augmentation part 2.0271151 magnetization Broyden mixing: rms(total) = 0.48223E+00 rms(broyden)= 0.48217E+00 rms(prec ) = 0.58886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 1.1410 1.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2779.29966738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.54795305 PAW double counting = 4672.67462387 -4611.19790262 entropy T*S EENTRO = 0.01699627 eigenvalues EBANDS = -605.84352728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76496606 eV energy without entropy = -90.78196234 energy(sigma->0) = -90.77063149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3791380E+00 (-0.5611186E-01) number of electron 50.0000003 magnetization augmentation part 2.0498299 magnetization Broyden mixing: rms(total) = 0.16866E+00 rms(broyden)= 0.16864E+00 rms(prec ) = 0.22922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.2002 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2794.08506460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.77808783 PAW double counting = 5366.90551716 -5305.43048852 entropy T*S EENTRO = 0.01632223 eigenvalues EBANDS = -591.90676018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38582804 eV energy without entropy = -90.40215027 energy(sigma->0) = -90.39126878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8542048E-01 (-0.1381333E-01) number of electron 50.0000003 magnetization augmentation part 2.0529099 magnetization Broyden mixing: rms(total) = 0.43155E-01 rms(broyden)= 0.43132E-01 rms(prec ) = 0.85057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.3653 1.1050 1.1050 1.4475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2810.10603384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81304399 PAW double counting = 5666.27398726 -5604.85531897 entropy T*S EENTRO = 0.01602825 eigenvalues EBANDS = -576.77867229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30040756 eV energy without entropy = -90.31643581 energy(sigma->0) = -90.30575031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5687739E-02 (-0.4302834E-02) number of electron 50.0000003 magnetization augmentation part 2.0426256 magnetization Broyden mixing: rms(total) = 0.30931E-01 rms(broyden)= 0.30918E-01 rms(prec ) = 0.53347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 2.2599 2.2599 0.8978 1.1059 1.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2818.55928044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17128559 PAW double counting = 5700.12638718 -5638.72170347 entropy T*S EENTRO = 0.01587130 eigenvalues EBANDS = -568.66383801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29471982 eV energy without entropy = -90.31059112 energy(sigma->0) = -90.30001025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3776361E-02 (-0.6251542E-03) number of electron 50.0000003 magnetization augmentation part 2.0441698 magnetization Broyden mixing: rms(total) = 0.15207E-01 rms(broyden)= 0.15206E-01 rms(prec ) = 0.33424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 2.6394 1.9651 1.0699 1.0699 1.2150 1.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2819.82770158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14045752 PAW double counting = 5652.57493687 -5591.14088188 entropy T*S EENTRO = 0.01572468 eigenvalues EBANDS = -567.39758984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29849618 eV energy without entropy = -90.31422086 energy(sigma->0) = -90.30373774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3427120E-02 (-0.6792348E-03) number of electron 50.0000003 magnetization augmentation part 2.0486947 magnetization Broyden mixing: rms(total) = 0.12373E-01 rms(broyden)= 0.12362E-01 rms(prec ) = 0.22910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 2.6180 2.6180 0.9510 1.1275 1.1275 1.1014 1.1014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2822.04897891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20120650 PAW double counting = 5647.43654224 -5585.98847661 entropy T*S EENTRO = 0.01556528 eigenvalues EBANDS = -565.25433984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30192330 eV energy without entropy = -90.31748858 energy(sigma->0) = -90.30711173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2735416E-02 (-0.1244596E-03) number of electron 50.0000003 magnetization augmentation part 2.0479398 magnetization Broyden mixing: rms(total) = 0.74902E-02 rms(broyden)= 0.74895E-02 rms(prec ) = 0.14670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6506 3.3685 2.4078 2.1230 0.9385 1.0911 1.0911 1.0925 1.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2823.02697957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19261827 PAW double counting = 5629.30491667 -5567.85387640 entropy T*S EENTRO = 0.01556317 eigenvalues EBANDS = -564.27345889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30465872 eV energy without entropy = -90.32022189 energy(sigma->0) = -90.30984644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2915185E-02 (-0.1478708E-03) number of electron 50.0000003 magnetization augmentation part 2.0463185 magnetization Broyden mixing: rms(total) = 0.54044E-02 rms(broyden)= 0.54006E-02 rms(prec ) = 0.89871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7100 4.3332 2.5850 2.2366 1.1266 1.1266 1.0636 0.9166 1.0008 1.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.47535685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22869764 PAW double counting = 5640.64034202 -5579.19011883 entropy T*S EENTRO = 0.01550975 eigenvalues EBANDS = -562.86320565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30757390 eV energy without entropy = -90.32308365 energy(sigma->0) = -90.31274382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2132405E-02 (-0.3030651E-04) number of electron 50.0000003 magnetization augmentation part 2.0456069 magnetization Broyden mixing: rms(total) = 0.39031E-02 rms(broyden)= 0.39021E-02 rms(prec ) = 0.60095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7685 5.1541 2.6699 2.3451 1.0692 1.0692 1.4119 1.0840 1.0840 0.8987 0.8987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.89382384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23440713 PAW double counting = 5642.52489457 -5581.07666446 entropy T*S EENTRO = 0.01545744 eigenvalues EBANDS = -562.45053519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30970631 eV energy without entropy = -90.32516375 energy(sigma->0) = -90.31485879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1319545E-02 (-0.5472189E-04) number of electron 50.0000003 magnetization augmentation part 2.0468870 magnetization Broyden mixing: rms(total) = 0.31865E-02 rms(broyden)= 0.31831E-02 rms(prec ) = 0.45120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8511 5.7896 2.8654 2.6212 1.7887 1.0309 1.0309 1.1546 1.1546 1.0484 0.9953 0.8829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.95839487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22815125 PAW double counting = 5639.81736186 -5578.36624985 entropy T*S EENTRO = 0.01542765 eigenvalues EBANDS = -562.38387993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31102585 eV energy without entropy = -90.32645350 energy(sigma->0) = -90.31616840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.8386157E-03 (-0.1722539E-04) number of electron 50.0000003 magnetization augmentation part 2.0472095 magnetization Broyden mixing: rms(total) = 0.17906E-02 rms(broyden)= 0.17898E-02 rms(prec ) = 0.23462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8743 6.5683 3.1141 2.4842 2.0347 1.0141 1.0141 1.1436 1.1436 1.0568 1.0568 0.9008 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.98059520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22450682 PAW double counting = 5640.34604737 -5578.89411552 entropy T*S EENTRO = 0.01544311 eigenvalues EBANDS = -562.35970907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31186447 eV energy without entropy = -90.32730757 energy(sigma->0) = -90.31701217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1978777E-03 (-0.3450434E-05) number of electron 50.0000003 magnetization augmentation part 2.0470632 magnetization Broyden mixing: rms(total) = 0.11428E-02 rms(broyden)= 0.11426E-02 rms(prec ) = 0.15242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9295 6.7846 3.3837 2.5651 2.5651 1.5723 1.0226 1.0226 1.1320 1.1320 1.0616 1.0616 0.8903 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.95783754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22292659 PAW double counting = 5640.40416456 -5578.95230916 entropy T*S EENTRO = 0.01543582 eigenvalues EBANDS = -562.38100065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31206235 eV energy without entropy = -90.32749816 energy(sigma->0) = -90.31720762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2125320E-03 (-0.4990366E-05) number of electron 50.0000003 magnetization augmentation part 2.0466528 magnetization Broyden mixing: rms(total) = 0.55984E-03 rms(broyden)= 0.55898E-03 rms(prec ) = 0.71750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9257 7.2467 4.0505 2.6434 2.3460 1.6431 1.0051 1.0051 1.1296 1.1296 1.0800 1.0800 0.9144 0.9144 0.7719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.96077132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22336465 PAW double counting = 5641.92875126 -5580.47723786 entropy T*S EENTRO = 0.01543322 eigenvalues EBANDS = -562.37837286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31227488 eV energy without entropy = -90.32770810 energy(sigma->0) = -90.31741928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1386533E-04 (-0.6279122E-06) number of electron 50.0000003 magnetization augmentation part 2.0465907 magnetization Broyden mixing: rms(total) = 0.70175E-03 rms(broyden)= 0.70158E-03 rms(prec ) = 0.86665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9143 7.3969 4.1748 2.6697 2.2916 1.8538 1.0595 1.0595 1.1098 1.1098 1.0902 1.0902 0.8708 0.9484 0.9945 0.9945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.97144929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22410672 PAW double counting = 5642.17267514 -5580.72137473 entropy T*S EENTRO = 0.01543552 eigenvalues EBANDS = -562.36824013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31228874 eV energy without entropy = -90.32772426 energy(sigma->0) = -90.31743392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3541582E-04 (-0.4832466E-06) number of electron 50.0000003 magnetization augmentation part 2.0466191 magnetization Broyden mixing: rms(total) = 0.44623E-03 rms(broyden)= 0.44615E-03 rms(prec ) = 0.57389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9484 7.6841 4.6033 2.7004 2.7004 2.0136 1.4807 1.0133 1.0133 1.0869 1.0869 1.0992 1.0992 0.9010 0.9010 0.8959 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.96677197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22414710 PAW double counting = 5641.54818177 -5580.09698493 entropy T*S EENTRO = 0.01543599 eigenvalues EBANDS = -562.37289016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31232416 eV energy without entropy = -90.32776015 energy(sigma->0) = -90.31746949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.1955488E-04 (-0.5230365E-06) number of electron 50.0000003 magnetization augmentation part 2.0466837 magnetization Broyden mixing: rms(total) = 0.22846E-03 rms(broyden)= 0.22827E-03 rms(prec ) = 0.28678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9039 7.7403 4.7294 2.7348 2.7348 1.9757 1.7545 1.0014 1.0014 1.0550 1.0550 1.0941 1.0941 0.9317 0.9317 0.9076 0.9076 0.7180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.95326540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22350873 PAW double counting = 5640.93427469 -5579.48297858 entropy T*S EENTRO = 0.01543364 eigenvalues EBANDS = -562.38587481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31234371 eV energy without entropy = -90.32777735 energy(sigma->0) = -90.31748826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2720099E-05 (-0.2613716E-06) number of electron 50.0000003 magnetization augmentation part 2.0466837 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.70140684 -Hartree energ DENC = -2824.95033696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22328086 PAW double counting = 5640.89107766 -5579.43969030 entropy T*S EENTRO = 0.01543167 eigenvalues EBANDS = -562.38866740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31234643 eV energy without entropy = -90.32777810 energy(sigma->0) = -90.31749032 -------------------------------------------------------------------------------------------------------- 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 -79.5719 2 -79.7707 3 -79.6445 4 -79.6659 5 -93.0589 6 -93.1384 7 -93.0697 8 -92.8865 9 -39.5968 10 -39.5772 11 -39.6002 12 -39.5803 13 -39.5725 14 -39.6523 15 -39.7472 16 -39.7439 17 -39.8964 18 -43.9658 E-fermi : -5.7350 XC(G=0): -2.6590 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1472 2.00000 2 -23.9536 2.00000 3 -23.6535 2.00000 4 -23.2761 2.00000 5 -14.0787 2.00000 6 -13.5348 2.00000 7 -12.6926 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0.131E+02 0.166E+02 0.248E+02 -.183E-02 0.790E-03 0.973E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67717 2.42867 4.71530 0.141172 0.111809 -0.058912 5.58198 4.75330 3.66508 -0.213788 0.291422 -0.050572 3.32282 3.78370 6.58405 -0.038676 0.444486 0.226276 2.71420 6.45457 6.26997 -0.044016 -0.040675 0.093228 3.27791 2.50463 5.57232 -0.023140 -0.202025 -0.151472 6.01579 3.30903 4.31166 -0.132629 -0.291749 0.130204 2.67099 5.13799 7.27369 0.075761 -0.003825 -0.203465 5.27560 6.38178 3.71493 0.002499 -0.104649 -0.043655 3.17012 1.25825 6.38595 0.005974 0.041113 -0.061828 2.13607 2.63379 4.61630 0.051965 -0.008786 0.056920 6.74824 2.49113 3.29914 -0.075234 0.199869 0.017896 6.85061 3.49973 5.54259 -0.091406 0.116215 -0.141140 1.21865 4.89114 7.47087 0.017835 0.040815 0.053404 3.41890 5.32371 8.55765 -0.062488 0.117246 -0.165824 3.87666 6.82640 3.38099 0.096717 -0.451044 0.089445 6.13268 7.04442 2.71194 0.266693 0.070572 -0.107740 5.59320 6.88748 5.08121 0.032220 0.055652 0.096365 3.41927 7.11547 6.15696 -0.009459 -0.386446 0.220872 ----------------------------------------------------------------------------------- total drift: -0.018690 0.025247 0.018926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3123464339 eV energy without entropy= -90.3277781006 energy(sigma->0) = -90.31749032 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.969 0.005 4.211 2 1.231 2.974 0.004 4.209 3 1.234 2.979 0.004 4.218 4 1.239 2.952 0.009 4.200 5 0.671 0.959 0.311 1.941 6 0.669 0.946 0.302 1.917 7 0.670 0.947 0.295 1.911 8 0.684 0.973 0.201 1.858 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.151 0.001 0.000 0.151 15 0.148 0.001 0.000 0.149 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.15 15.71 1.13 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): 163.752 User time (sec): 162.824 System time (sec): 0.928 Elapsed time (sec): 164.121 Maximum memory used (kb): 889900. Average memory used (kb): N/A Minor page faults: 179480 Major page faults: 0 Voluntary context switches: 7014