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 22:17:14 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.222 0.483- 6 1.63 5 1.63 2 0.547 0.462 0.400- 6 1.63 8 1.64 3 0.333 0.358 0.670- 7 1.62 5 1.64 4 0.365 0.590 0.548- 7 1.66 8 1.66 5 0.333 0.227 0.572- 9 1.47 10 1.48 1 1.63 3 1.64 6 0.599 0.313 0.442- 11 1.47 12 1.47 1 1.63 2 1.63 7 0.296 0.516 0.679- 14 1.49 13 1.49 3 1.62 4 1.66 8 0.501 0.610 0.454- 17 1.51 16 1.52 2 1.64 4 1.66 9 0.330 0.110 0.660- 5 1.47 10 0.216 0.233 0.481- 5 1.48 11 0.664 0.248 0.328- 6 1.47 12 0.693 0.329 0.554- 6 1.47 13 0.149 0.531 0.685- 7 1.49 14 0.347 0.567 0.809- 7 1.49 15 0.343 0.808 0.416- 16 0.495 0.683 0.321- 8 1.52 17 0.600 0.682 0.541- 8 1.51 18 0.330 0.783 0.488- 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) 0.469725850 0.222431270 0.482867630 0.547069860 0.462292950 0.399839690 0.333341570 0.357937640 0.669726730 0.364774440 0.590099990 0.548295140 0.332662930 0.226878710 0.571617790 0.598711790 0.313087800 0.441856640 0.296431660 0.515798930 0.679470050 0.500523240 0.610038490 0.454071360 0.329625700 0.109849820 0.659965630 0.216291140 0.233457290 0.480714990 0.663502800 0.247873030 0.327520880 0.693262440 0.329308080 0.553707370 0.148635640 0.531046160 0.685248080 0.347007600 0.566969470 0.809465000 0.343176960 0.807920320 0.416048040 0.494778090 0.682720200 0.320947290 0.600455850 0.681674600 0.541499280 0.330108560 0.783133240 0.488196400 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) 0.46972585 0.22243127 0.48286763 0.54706986 0.46229295 0.39983969 0.33334157 0.35793764 0.66972673 0.36477444 0.59009999 0.54829514 0.33266293 0.22687871 0.57161779 0.59871179 0.31308780 0.44185664 0.29643166 0.51579893 0.67947005 0.50052324 0.61003849 0.45407136 0.32962570 0.10984982 0.65996563 0.21629114 0.23345729 0.48071499 0.66350280 0.24787303 0.32752088 0.69326244 0.32930808 0.55370737 0.14863564 0.53104616 0.68524808 0.34700760 0.56696947 0.80946500 0.34317696 0.80792032 0.41604804 0.49477809 0.68272020 0.32094729 0.60045585 0.68167460 0.54149928 0.33010856 0.78313324 0.48819640 position of ions in cartesian coordinates (Angst): 4.69725850 2.22431270 4.82867630 5.47069860 4.62292950 3.99839690 3.33341570 3.57937640 6.69726730 3.64774440 5.90099990 5.48295140 3.32662930 2.26878710 5.71617790 5.98711790 3.13087800 4.41856640 2.96431660 5.15798930 6.79470050 5.00523240 6.10038490 4.54071360 3.29625700 1.09849820 6.59965630 2.16291140 2.33457290 4.80714990 6.63502800 2.47873030 3.27520880 6.93262440 3.29308080 5.53707370 1.48635640 5.31046160 6.85248080 3.47007600 5.66969470 8.09465000 3.43176960 8.07920320 4.16048040 4.94778090 6.82720200 3.20947290 6.00455850 6.81674600 5.41499280 3.30108560 7.83133240 4.88196400 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1348 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3757377E+03 (-0.1432191E+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 = 1141.70562879 -Hartree energ DENC = -2930.04475197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49704832 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00319943 eigenvalues EBANDS = -269.14188593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.73765777 eV energy without entropy = 375.74085720 energy(sigma->0) = 375.73872425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3718095E+03 (-0.3587130E+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 = 1141.70562879 -Hartree energ DENC = -2930.04475197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49704832 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00510764 eigenvalues EBANDS = -640.95969448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92815630 eV energy without entropy = 3.92304865 energy(sigma->0) = 3.92645375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1001001E+03 (-0.9976348E+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 = 1141.70562879 -Hartree energ DENC = -2930.04475197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49704832 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01357035 eigenvalues EBANDS = -741.06824885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.17193537 eV energy without entropy = -96.18550572 energy(sigma->0) = -96.17645882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4532024E+01 (-0.4520272E+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 = 1141.70562879 -Hartree energ DENC = -2930.04475197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49704832 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01447970 eigenvalues EBANDS = -745.60118220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.70395937 eV energy without entropy = -100.71843907 energy(sigma->0) = -100.70878594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8960687E-01 (-0.8957680E-01) number of electron 50.0000090 magnetization augmentation part 2.7027067 magnetization Broyden mixing: rms(total) = 0.22847E+01 rms(broyden)= 0.22838E+01 rms(prec ) = 0.27850E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -2930.04475197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49704832 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01432672 eigenvalues EBANDS = -745.69063609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.79356624 eV energy without entropy = -100.80789296 energy(sigma->0) = -100.79834181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8663972E+01 (-0.3049361E+01) number of electron 50.0000078 magnetization augmentation part 2.1378799 magnetization Broyden mixing: rms(total) = 0.11940E+01 rms(broyden)= 0.11937E+01 rms(prec ) = 0.13265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2024 1.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3032.22393936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.26634578 PAW double counting = 3179.98614126 -3118.38739615 entropy T*S EENTRO = 0.01881101 eigenvalues EBANDS = -640.13033674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.12959422 eV energy without entropy = -92.14840523 energy(sigma->0) = -92.13586456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8772079E+00 (-0.1692613E+00) number of electron 50.0000077 magnetization augmentation part 2.0486739 magnetization Broyden mixing: rms(total) = 0.48090E+00 rms(broyden)= 0.48083E+00 rms(prec ) = 0.58513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 1.1146 1.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3059.72394076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.46165213 PAW double counting = 4939.48160784 -4878.02380449 entropy T*S EENTRO = 0.01787818 eigenvalues EBANDS = -613.80655924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25238636 eV energy without entropy = -91.27026454 energy(sigma->0) = -91.25834576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3803653E+00 (-0.5467113E-01) number of electron 50.0000077 magnetization augmentation part 2.0679125 magnetization Broyden mixing: rms(total) = 0.16374E+00 rms(broyden)= 0.16373E+00 rms(prec ) = 0.22378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 2.1882 1.1129 1.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3075.64270752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74566372 PAW double counting = 5722.02886476 -5660.58369799 entropy T*S EENTRO = 0.01580595 eigenvalues EBANDS = -598.77672996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87202106 eV energy without entropy = -90.88782701 energy(sigma->0) = -90.87728971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8476295E-01 (-0.1331206E-01) number of electron 50.0000077 magnetization augmentation part 2.0707250 magnetization Broyden mixing: rms(total) = 0.43070E-01 rms(broyden)= 0.43048E-01 rms(prec ) = 0.87231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5620 2.4162 1.1012 1.1012 1.6296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3091.54715960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73147060 PAW double counting = 6031.47056409 -5970.07874504 entropy T*S EENTRO = 0.01537589 eigenvalues EBANDS = -583.71954404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78725811 eV energy without entropy = -90.80263400 energy(sigma->0) = -90.79238341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9458289E-02 (-0.4226332E-02) number of electron 50.0000077 magnetization augmentation part 2.0608368 magnetization Broyden mixing: rms(total) = 0.30123E-01 rms(broyden)= 0.30110E-01 rms(prec ) = 0.54582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 2.4895 2.4895 0.9670 1.1854 1.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3101.14716694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10731246 PAW double counting = 6053.00941313 -5991.63275299 entropy T*S EENTRO = 0.01570636 eigenvalues EBANDS = -574.47109183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77779982 eV energy without entropy = -90.79350619 energy(sigma->0) = -90.78303528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.5014520E-02 (-0.1495269E-02) number of electron 50.0000077 magnetization augmentation part 2.0688944 magnetization Broyden mixing: rms(total) = 0.18227E-01 rms(broyden)= 0.18218E-01 rms(prec ) = 0.33093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 2.4612 2.4612 0.9488 1.1089 1.1769 1.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3102.92198579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02532328 PAW double counting = 5965.23704540 -5903.81120933 entropy T*S EENTRO = 0.01581200 eigenvalues EBANDS = -572.66857989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78281434 eV energy without entropy = -90.79862634 energy(sigma->0) = -90.78808501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1253931E-02 (-0.2372298E-03) number of electron 50.0000077 magnetization augmentation part 2.0673453 magnetization Broyden mixing: rms(total) = 0.11832E-01 rms(broyden)= 0.11832E-01 rms(prec ) = 0.23134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6488 2.9891 2.5480 1.5243 0.9391 1.1865 1.1772 1.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3105.15115126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11479624 PAW double counting = 5987.82166278 -5926.40089185 entropy T*S EENTRO = 0.01567044 eigenvalues EBANDS = -570.52493461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78406827 eV energy without entropy = -90.79973872 energy(sigma->0) = -90.78929175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4820299E-02 (-0.4674762E-03) number of electron 50.0000077 magnetization augmentation part 2.0633050 magnetization Broyden mixing: rms(total) = 0.85202E-02 rms(broyden)= 0.85112E-02 rms(prec ) = 0.13694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 3.6188 2.4379 2.1494 1.1316 1.1316 0.9402 0.9793 0.9793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3107.69441765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16414551 PAW double counting = 5991.76353137 -5930.33943370 entropy T*S EENTRO = 0.01546597 eigenvalues EBANDS = -568.03896006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78888857 eV energy without entropy = -90.80435454 energy(sigma->0) = -90.79404390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1342551E-02 (-0.7553733E-04) number of electron 50.0000077 magnetization augmentation part 2.0649062 magnetization Broyden mixing: rms(total) = 0.52437E-02 rms(broyden)= 0.52428E-02 rms(prec ) = 0.89356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7351 4.3239 2.5551 2.2672 0.9852 0.9852 1.1730 1.1730 1.0765 1.0765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.00611536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16080726 PAW double counting = 5989.04786183 -5927.61939140 entropy T*S EENTRO = 0.01555015 eigenvalues EBANDS = -567.72972359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79023112 eV energy without entropy = -90.80578128 energy(sigma->0) = -90.79541451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 703 total energy-change (2. order) :-0.3119161E-02 (-0.9915956E-04) number of electron 50.0000077 magnetization augmentation part 2.0649559 magnetization Broyden mixing: rms(total) = 0.34883E-02 rms(broyden)= 0.34839E-02 rms(prec ) = 0.54956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 5.5086 2.6716 2.2769 1.5159 1.1150 1.1150 0.9570 0.9570 1.0493 1.0493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.44223173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16322637 PAW double counting = 5990.60055713 -5929.17555131 entropy T*S EENTRO = 0.01572749 eigenvalues EBANDS = -567.29585822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79335029 eV energy without entropy = -90.80907777 energy(sigma->0) = -90.79859278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1226094E-02 (-0.1370719E-04) number of electron 50.0000077 magnetization augmentation part 2.0649917 magnetization Broyden mixing: rms(total) = 0.30858E-02 rms(broyden)= 0.30857E-02 rms(prec ) = 0.43714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8596 6.1677 2.7020 2.5712 1.7568 0.9248 1.0723 1.0723 1.0763 1.0763 1.0181 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.52800843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15948345 PAW double counting = 5988.93022124 -5927.50510060 entropy T*S EENTRO = 0.01569723 eigenvalues EBANDS = -567.20764925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79457638 eV energy without entropy = -90.81027361 energy(sigma->0) = -90.79980879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.9791221E-03 (-0.1673406E-04) number of electron 50.0000077 magnetization augmentation part 2.0651569 magnetization Broyden mixing: rms(total) = 0.10533E-02 rms(broyden)= 0.10510E-02 rms(prec ) = 0.17833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9937 7.1582 3.2739 2.5601 2.1396 1.0943 1.0943 1.3908 1.1169 1.1169 0.9310 1.0241 1.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.55396261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15765502 PAW double counting = 5989.63671446 -5928.21178065 entropy T*S EENTRO = 0.01562643 eigenvalues EBANDS = -567.18058815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79555550 eV energy without entropy = -90.81118193 energy(sigma->0) = -90.80076431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.5777903E-03 (-0.7994839E-05) number of electron 50.0000077 magnetization augmentation part 2.0653056 magnetization Broyden mixing: rms(total) = 0.12359E-02 rms(broyden)= 0.12355E-02 rms(prec ) = 0.15125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9853 7.2628 3.7101 2.4312 2.4312 1.0604 1.0604 1.4638 1.1038 1.1038 1.1493 1.1493 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.43956092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15080827 PAW double counting = 5988.50235261 -5927.07709535 entropy T*S EENTRO = 0.01561248 eigenvalues EBANDS = -567.28903036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79613329 eV energy without entropy = -90.81174577 energy(sigma->0) = -90.80133745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1096195E-03 (-0.4942041E-06) number of electron 50.0000077 magnetization augmentation part 2.0653081 magnetization Broyden mixing: rms(total) = 0.96643E-03 rms(broyden)= 0.96641E-03 rms(prec ) = 0.12024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0711 7.6484 4.4285 2.7413 2.1396 2.1396 1.1025 1.1025 1.1444 1.1444 1.2495 1.2495 0.9583 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.43342000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15019641 PAW double counting = 5988.53664222 -5927.11103480 entropy T*S EENTRO = 0.01562189 eigenvalues EBANDS = -567.29502862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79624291 eV energy without entropy = -90.81186480 energy(sigma->0) = -90.80145021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8197715E-04 (-0.2455889E-05) number of electron 50.0000077 magnetization augmentation part 2.0650239 magnetization Broyden mixing: rms(total) = 0.49633E-03 rms(broyden)= 0.49568E-03 rms(prec ) = 0.62288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9351 7.6450 4.4279 2.7400 2.1416 2.1416 1.1027 1.1027 1.1443 1.1443 1.2460 1.2460 0.9586 0.9736 0.9736 0.0393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.46400248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15293685 PAW double counting = 5990.06507457 -5928.63999091 entropy T*S EENTRO = 0.01565308 eigenvalues EBANDS = -567.26677599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79632489 eV energy without entropy = -90.81197797 energy(sigma->0) = -90.80154258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2180875E-05 (-0.3208068E-06) number of electron 50.0000077 magnetization augmentation part 2.0650239 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.70562879 -Hartree energ DENC = -3108.46172078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15281373 PAW double counting = 5989.98597928 -5928.56088124 entropy T*S EENTRO = 0.01565097 eigenvalues EBANDS = -567.26894901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79632707 eV energy without entropy = -90.81197804 energy(sigma->0) = -90.80154406 -------------------------------------------------------------------------------------------------------- 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 -79.7035 2 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-9.2639 2.00000 14 -8.9493 2.00000 15 -8.5042 2.00000 16 -8.4484 2.00000 17 -8.0615 2.00000 18 -7.6250 2.00000 19 -7.5512 2.00000 20 -7.1496 2.00000 21 -6.8591 2.00000 22 -6.6685 2.00000 23 -6.1941 2.00519 24 -6.1884 2.00582 25 -5.8891 1.97202 26 0.2450 0.00000 27 0.4257 0.00000 28 0.4591 0.00000 29 0.5919 0.00000 30 0.9406 0.00000 31 1.1676 0.00000 32 1.2742 0.00000 33 1.4290 0.00000 34 1.4843 0.00000 35 1.7422 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4101 2.00000 2 -23.8600 2.00000 3 -23.8147 2.00000 4 -23.2448 2.00000 5 -14.3173 2.00000 6 -13.0695 2.00000 7 -13.0558 2.00000 8 -11.0619 2.00000 9 -10.4967 2.00000 10 -9.9620 2.00000 11 -9.6519 2.00000 12 -9.3100 2.00000 13 -9.2672 2.00000 14 -8.9487 2.00000 15 -8.5483 2.00000 16 -8.4481 2.00000 17 -8.0438 2.00000 18 -7.6367 2.00000 19 -7.5566 2.00000 20 -7.1471 2.00000 21 -6.8596 2.00000 22 -6.6552 2.00000 23 -6.1973 2.00487 24 -6.1735 2.00776 25 -5.8969 1.99169 26 0.2691 0.00000 27 0.4235 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0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8114919 1.9608366 -4.2685633 -1.5746006 -0.2637203 1.2436801 in kB -2.9023313 3.1416080 -6.8389953 -2.5227894 -0.4225268 1.9925960 external PRESSURE = -2.1999062 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.283E-03 -.230E-03 -.393E+02 -.326E+02 -.197E+02 0.412E+02 0.338E+02 0.213E+02 -.200E+01 -.149E+01 -.175E+01 0.382E-04 0.233E-03 0.213E-03 0.192E+02 -.258E+02 -.103E+02 -.202E+02 0.249E+02 0.140E+02 0.917E+00 0.155E+01 -.447E+01 0.424E-04 -.251E-03 0.254E-03 ----------------------------------------------------------------------------------------------- -.119E+01 -.149E+02 -.144E+02 -.249E-13 -.746E-13 -.302E-13 0.120E+01 0.149E+02 0.144E+02 -.381E-02 -.134E-02 -.176E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69726 2.22431 4.82868 -0.048649 -0.381156 0.012040 5.47070 4.62293 3.99840 0.204141 0.122495 0.041355 3.33342 3.57938 6.69727 0.037810 -0.362553 0.240096 3.64774 5.90100 5.48295 -0.007934 -0.113829 0.073898 3.32663 2.26879 5.71618 -0.031289 -0.019173 0.114262 5.98712 3.13088 4.41857 0.084837 0.133615 -0.039797 2.96432 5.15799 6.79470 0.042633 0.345216 -0.043498 5.00523 6.10038 4.54071 0.232868 0.172607 -0.251101 3.29626 1.09850 6.59966 -0.033683 -0.343210 0.115102 2.16291 2.33457 4.80715 -0.152681 -0.023110 -0.143214 6.63503 2.47873 3.27521 0.110216 -0.091765 -0.291979 6.93262 3.29308 5.53707 0.167622 -0.089893 0.321965 1.48636 5.31046 6.85248 -0.039380 0.133081 -0.384006 3.47008 5.66969 8.09465 0.283575 0.105090 -0.100060 3.43177 8.07920 4.16048 -0.235013 0.191733 0.616989 4.94778 6.82720 3.20947 -0.427570 -0.121412 0.607523 6.00456 6.81675 5.41499 -0.103745 -0.294739 -0.137007 3.30109 7.83133 4.88196 -0.083754 0.637003 -0.752570 ----------------------------------------------------------------------------------- total drift: 0.012893 0.015489 0.008876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7963270689 eV energy without entropy= -90.8119780371 energy(sigma->0) = -90.80154406 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.984 0.005 4.226 2 1.238 2.978 0.005 4.221 3 1.237 2.986 0.005 4.228 4 1.234 2.968 0.005 4.207 5 0.676 0.974 0.316 1.967 6 0.676 0.981 0.320 1.977 7 0.671 0.962 0.310 1.943 8 0.668 0.931 0.294 1.893 9 0.155 0.001 0.000 0.156 10 0.154 0.001 0.000 0.154 11 0.155 0.001 0.000 0.155 12 0.154 0.001 0.000 0.155 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.149 0.001 0.000 0.149 17 0.150 0.001 0.000 0.150 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.17 15.77 1.26 26.20 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 155.740 User time (sec): 155.008 System time (sec): 0.732 Elapsed time (sec): 155.897 Maximum memory used (kb): 894196. Average memory used (kb): N/A Minor page faults: 92481 Major page faults: 0 Voluntary context switches: 2203