vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:24:10 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 0.472 0.216 0.494- 6 1.64 5 1.65 2 0.568 0.452 0.402- 8 1.64 6 1.65 3 0.323 0.349 0.677- 5 1.64 7 1.65 4 0.375 0.578 0.543- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.335 0.097 0.672- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.705 0.302 0.556- 6 1.49 13 0.154 0.541 0.660- 7 1.49 14 0.356 0.568 0.798- 7 1.49 15 0.319 0.907 0.427- 18 0.76 16 0.474 0.675 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.287 0.856 0.473- 15 0.76 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) 0.472255560 0.216329050 0.493873250 0.568378730 0.452280530 0.401758200 0.323139070 0.349109680 0.677300860 0.374980330 0.577894450 0.543054300 0.333322730 0.215486680 0.582172880 0.605600420 0.297750720 0.444568820 0.299328910 0.512120270 0.672979860 0.510869280 0.597273160 0.452423120 0.335459030 0.097085300 0.671542000 0.218206550 0.212642200 0.487549890 0.659464970 0.229220940 0.324555680 0.704574320 0.301907070 0.555877680 0.154149050 0.541142550 0.659541450 0.355901210 0.568298330 0.798396830 0.318670890 0.906630530 0.426638210 0.474296180 0.675220760 0.331665240 0.614960160 0.666101080 0.534098050 0.286528720 0.856024650 0.473061370 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) 0.47225556 0.21632905 0.49387325 0.56837873 0.45228053 0.40175820 0.32313907 0.34910968 0.67730086 0.37498033 0.57789445 0.54305430 0.33332273 0.21548668 0.58217288 0.60560042 0.29775072 0.44456882 0.29932891 0.51212027 0.67297986 0.51086928 0.59727316 0.45242312 0.33545903 0.09708530 0.67154200 0.21820655 0.21264220 0.48754989 0.65946497 0.22922094 0.32455568 0.70457432 0.30190707 0.55587768 0.15414905 0.54114255 0.65954145 0.35590121 0.56829833 0.79839683 0.31867089 0.90663053 0.42663821 0.47429618 0.67522076 0.33166524 0.61496016 0.66610108 0.53409805 0.28652872 0.85602465 0.47306137 position of ions in cartesian coordinates (Angst): 4.72255560 2.16329050 4.93873250 5.68378730 4.52280530 4.01758200 3.23139070 3.49109680 6.77300860 3.74980330 5.77894450 5.43054300 3.33322730 2.15486680 5.82172880 6.05600420 2.97750720 4.44568820 2.99328910 5.12120270 6.72979860 5.10869280 5.97273160 4.52423120 3.35459030 0.97085300 6.71542000 2.18206550 2.12642200 4.87549890 6.59464970 2.29220940 3.24555680 7.04574320 3.01907070 5.55877680 1.54149050 5.41142550 6.59541450 3.55901210 5.68298330 7.98396830 3.18670890 9.06630530 4.26638210 4.74296180 6.75220760 3.31665240 6.14960160 6.66101080 5.34098050 2.86528720 8.56024650 4.73061370 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1335 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3742592E+03 (-0.1428111E+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 = 1069.96841096 -Hartree energ DENC = -2861.34108936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05961664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01932277 eigenvalues EBANDS = -267.17185735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.25922165 eV energy without entropy = 374.23989888 energy(sigma->0) = 374.25278072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3709892E+03 (-0.3582634E+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 = 1069.96841096 -Hartree energ DENC = -2861.34108936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05961664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147008 eigenvalues EBANDS = -638.14320929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.27001703 eV energy without entropy = 3.26854694 energy(sigma->0) = 3.26952700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9990811E+02 (-0.9957660E+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 = 1069.96841096 -Hartree energ DENC = -2861.34108936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05961664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01447798 eigenvalues EBANDS = -738.06432921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63809500 eV energy without entropy = -96.65257298 energy(sigma->0) = -96.64292099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4615869E+01 (-0.4605152E+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 = 1069.96841096 -Hartree energ DENC = -2861.34108936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05961664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01807048 eigenvalues EBANDS = -742.68379073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25396402 eV energy without entropy = -101.27203450 energy(sigma->0) = -101.25998751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9104617E-01 (-0.9100561E-01) number of electron 49.9999939 magnetization augmentation part 2.7010527 magnetization Broyden mixing: rms(total) = 0.22705E+01 rms(broyden)= 0.22696E+01 rms(prec ) = 0.27737E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -2861.34108936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05961664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01771745 eigenvalues EBANDS = -742.77448386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34501019 eV energy without entropy = -101.36272764 energy(sigma->0) = -101.35091600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8669690E+01 (-0.3095969E+01) number of electron 49.9999946 magnetization augmentation part 2.1325691 magnetization Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11912E+01 rms(prec ) = 0.13237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -2963.39120487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89943982 PAW double counting = 3158.56921390 -3096.96364373 entropy T*S EENTRO = 0.01762467 eigenvalues EBANDS = -637.41031194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67532001 eV energy without entropy = -92.69294468 energy(sigma->0) = -92.68119490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8671233E+00 (-0.1717170E+00) number of electron 49.9999946 magnetization augmentation part 2.0465044 magnetization Broyden mixing: rms(total) = 0.47942E+00 rms(broyden)= 0.47935E+00 rms(prec ) = 0.58303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1135 1.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -2989.78311095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08140284 PAW double counting = 4879.50834012 -4818.02887541 entropy T*S EENTRO = 0.01541496 eigenvalues EBANDS = -612.20493043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80819671 eV energy without entropy = -91.82361167 energy(sigma->0) = -91.81333503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3748625E+00 (-0.5418078E-01) number of electron 49.9999947 magnetization augmentation part 2.0653116 magnetization Broyden mixing: rms(total) = 0.16312E+00 rms(broyden)= 0.16311E+00 rms(prec ) = 0.22203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1955 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3005.39079707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38350854 PAW double counting = 5649.65951461 -5588.19241078 entropy T*S EENTRO = 0.01408235 eigenvalues EBANDS = -597.51079398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43333416 eV energy without entropy = -91.44741652 energy(sigma->0) = -91.43802828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8169472E-01 (-0.1319075E-01) number of electron 49.9999947 magnetization augmentation part 2.0675632 magnetization Broyden mixing: rms(total) = 0.42265E-01 rms(broyden)= 0.42245E-01 rms(prec ) = 0.85098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 2.4302 1.0965 1.0965 1.6727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3021.15270836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38901059 PAW double counting = 5952.89784585 -5891.48404893 entropy T*S EENTRO = 0.01403517 eigenvalues EBANDS = -582.61933592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35163944 eV energy without entropy = -91.36567461 energy(sigma->0) = -91.35631783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8264951E-02 (-0.4392719E-02) number of electron 49.9999947 magnetization augmentation part 2.0570065 magnetization Broyden mixing: rms(total) = 0.29919E-01 rms(broyden)= 0.29907E-01 rms(prec ) = 0.52918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 2.4710 2.4710 0.9460 1.1566 1.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3030.90598950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77175144 PAW double counting = 5965.17284259 -5903.77407086 entropy T*S EENTRO = 0.01436483 eigenvalues EBANDS = -573.22583513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34337449 eV energy without entropy = -91.35773931 energy(sigma->0) = -91.34816276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4328042E-02 (-0.1163973E-02) number of electron 49.9999947 magnetization augmentation part 2.0637638 magnetization Broyden mixing: rms(total) = 0.13136E-01 rms(broyden)= 0.13129E-01 rms(prec ) = 0.29204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6532 2.7933 1.9235 1.9235 0.9524 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3032.21590319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68801534 PAW double counting = 5888.33562047 -5826.89147059 entropy T*S EENTRO = 0.01431401 eigenvalues EBANDS = -571.88184074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34770253 eV energy without entropy = -91.36201654 energy(sigma->0) = -91.35247387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3234800E-02 (-0.2832876E-03) number of electron 49.9999947 magnetization augmentation part 2.0642979 magnetization Broyden mixing: rms(total) = 0.10557E-01 rms(broyden)= 0.10556E-01 rms(prec ) = 0.18865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7706 3.5721 2.5506 1.9963 0.9928 0.9928 1.1447 1.1447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3035.22428750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78505601 PAW double counting = 5903.13746333 -5841.68959239 entropy T*S EENTRO = 0.01427637 eigenvalues EBANDS = -568.97741532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35093733 eV energy without entropy = -91.36521370 energy(sigma->0) = -91.35569612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3532209E-02 (-0.1155756E-03) number of electron 49.9999947 magnetization augmentation part 2.0625357 magnetization Broyden mixing: rms(total) = 0.45624E-02 rms(broyden)= 0.45606E-02 rms(prec ) = 0.90826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8356 4.2141 2.5213 2.1548 1.4276 0.9442 1.0754 1.1735 1.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3036.73276244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79467680 PAW double counting = 5901.06136399 -5839.61321802 entropy T*S EENTRO = 0.01431510 eigenvalues EBANDS = -567.48240713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35446954 eV energy without entropy = -91.36878464 energy(sigma->0) = -91.35924124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3446432E-02 (-0.8120211E-04) number of electron 49.9999947 magnetization augmentation part 2.0616098 magnetization Broyden mixing: rms(total) = 0.38290E-02 rms(broyden)= 0.38260E-02 rms(prec ) = 0.60377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8739 5.2889 2.6405 2.2847 1.4091 0.9201 1.0960 1.0960 1.0650 1.0650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.43217200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80445185 PAW double counting = 5908.94692981 -5847.50115449 entropy T*S EENTRO = 0.01436074 eigenvalues EBANDS = -566.79389405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35791597 eV energy without entropy = -91.37227671 energy(sigma->0) = -91.36270288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1103348E-02 (-0.1407296E-04) number of electron 49.9999947 magnetization augmentation part 2.0612897 magnetization Broyden mixing: rms(total) = 0.33708E-02 rms(broyden)= 0.33705E-02 rms(prec ) = 0.48843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9806 6.2284 2.8401 2.3519 1.9130 1.1798 1.1798 0.9456 0.9456 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.59244381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80818635 PAW double counting = 5910.27215389 -5848.82726278 entropy T*S EENTRO = 0.01434072 eigenvalues EBANDS = -566.63755585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35901932 eV energy without entropy = -91.37336003 energy(sigma->0) = -91.36379956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1490822E-02 (-0.3413661E-04) number of electron 49.9999947 magnetization augmentation part 2.0623551 magnetization Broyden mixing: rms(total) = 0.16788E-02 rms(broyden)= 0.16759E-02 rms(prec ) = 0.24737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0229 6.8402 3.2232 2.5723 2.0025 1.2573 1.1582 1.1582 0.9443 0.9443 1.0759 1.0759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.47144597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79517750 PAW double counting = 5904.68901032 -5843.24166003 entropy T*S EENTRO = 0.01431684 eigenvalues EBANDS = -566.74947097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36051014 eV energy without entropy = -91.37482698 energy(sigma->0) = -91.36528242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4426924E-03 (-0.7559006E-05) number of electron 49.9999947 magnetization augmentation part 2.0624843 magnetization Broyden mixing: rms(total) = 0.12164E-02 rms(broyden)= 0.12159E-02 rms(prec ) = 0.16037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0221 7.0617 3.5057 2.6132 2.2502 1.6589 1.0555 1.0555 1.1229 1.1229 0.9541 0.9541 0.9103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.47151185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79439280 PAW double counting = 5904.91167569 -5843.46456883 entropy T*S EENTRO = 0.01433265 eigenvalues EBANDS = -566.74883545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36095283 eV energy without entropy = -91.37528548 energy(sigma->0) = -91.36573038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2323302E-03 (-0.3198731E-05) number of electron 49.9999947 magnetization augmentation part 2.0623564 magnetization Broyden mixing: rms(total) = 0.80949E-03 rms(broyden)= 0.80924E-03 rms(prec ) = 0.10049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0518 7.2990 4.1849 2.6872 2.4618 1.7993 0.9844 0.9844 1.1592 1.1592 1.0819 1.0819 0.9233 0.8662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.44409766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79325566 PAW double counting = 5904.43672848 -5842.98964993 entropy T*S EENTRO = 0.01433278 eigenvalues EBANDS = -566.77531664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36118516 eV energy without entropy = -91.37551794 energy(sigma->0) = -91.36596275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7392852E-04 (-0.1007073E-05) number of electron 49.9999947 magnetization augmentation part 2.0621714 magnetization Broyden mixing: rms(total) = 0.30687E-03 rms(broyden)= 0.30663E-03 rms(prec ) = 0.42645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0528 7.6114 4.4020 2.7420 2.4437 1.9080 1.1797 1.1797 1.1496 1.1496 1.0319 0.9521 0.9521 1.0186 1.0186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.45162828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79402436 PAW double counting = 5905.27136590 -5843.82462292 entropy T*S EENTRO = 0.01433267 eigenvalues EBANDS = -566.76829297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36125909 eV energy without entropy = -91.37559176 energy(sigma->0) = -91.36603664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3096081E-04 (-0.5061969E-06) number of electron 49.9999947 magnetization augmentation part 2.0621281 magnetization Broyden mixing: rms(total) = 0.15016E-03 rms(broyden)= 0.14988E-03 rms(prec ) = 0.21930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0693 7.8318 4.6778 2.7018 2.7018 2.0162 1.7640 1.0132 1.0132 1.1615 1.1615 1.1044 1.1044 0.9177 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.45279941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79435841 PAW double counting = 5905.42352336 -5843.97680440 entropy T*S EENTRO = 0.01432990 eigenvalues EBANDS = -566.76746007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36129005 eV energy without entropy = -91.37561995 energy(sigma->0) = -91.36606668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1586921E-04 (-0.2474628E-06) number of electron 49.9999947 magnetization augmentation part 2.0621336 magnetization Broyden mixing: rms(total) = 0.18721E-03 rms(broyden)= 0.18718E-03 rms(prec ) = 0.23420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0525 7.9460 4.7877 2.7845 2.7845 2.1751 1.8596 1.0473 1.0473 1.1562 1.1562 1.1265 1.1265 1.0123 1.0123 0.9192 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.45041133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79420703 PAW double counting = 5905.40963989 -5843.96289811 entropy T*S EENTRO = 0.01432985 eigenvalues EBANDS = -566.76973540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36130592 eV energy without entropy = -91.37563577 energy(sigma->0) = -91.36608254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2921982E-05 (-0.5261035E-07) number of electron 49.9999947 magnetization augmentation part 2.0621336 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.96841096 -Hartree energ DENC = -3037.45020598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79417902 PAW double counting = 5905.38424631 -5843.93747226 entropy T*S EENTRO = 0.01433030 eigenvalues EBANDS = -566.76994840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36130884 eV energy without entropy = -91.37563915 energy(sigma->0) = -91.36608561 -------------------------------------------------------------------------------------------------------- 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 -79.6988 2 -79.6994 3 -79.7286 4 -79.7576 5 -93.1440 6 -93.1288 7 -93.1766 8 -93.1396 9 -39.6816 10 -39.6608 11 -39.6929 12 -39.6341 13 -39.7173 14 -39.7128 15 -40.3782 16 -39.6649 17 -39.6579 18 -40.3827 E-fermi : -5.7198 XC(G=0): -2.6017 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3263 2.00000 2 -23.8000 2.00000 3 -23.7981 2.00000 4 -23.2489 2.00000 5 -14.3015 2.00000 6 -13.1113 2.00000 7 -13.0135 2.00000 8 -11.0709 2.00000 9 -10.2793 2.00000 10 -9.6565 2.00000 11 -9.3913 2.00000 12 -9.1824 2.00000 13 -9.1197 2.00000 14 -9.0442 2.00000 15 -8.8029 2.00000 16 -8.5050 2.00000 17 -8.1291 2.00000 18 -7.6754 2.00000 19 -7.6353 2.00000 20 -7.1738 2.00000 21 -6.9688 2.00000 22 -6.8575 2.00000 23 -6.2170 2.00247 24 -6.1794 2.00543 25 -5.8825 1.98696 26 0.1805 0.00000 27 0.3909 0.00000 28 0.5196 0.00000 29 0.5765 0.00000 30 0.7436 0.00000 31 1.2966 0.00000 32 1.3995 0.00000 33 1.4988 0.00000 34 1.5717 0.00000 35 1.7765 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3268 2.00000 2 -23.8004 2.00000 3 -23.7986 2.00000 4 -23.2495 2.00000 5 -14.3018 2.00000 6 -13.1117 2.00000 7 -13.0137 2.00000 8 -11.0715 2.00000 9 -10.2776 2.00000 10 -9.6588 2.00000 11 -9.3910 2.00000 12 -9.1837 2.00000 13 -9.1203 2.00000 14 -9.0446 2.00000 15 -8.8031 2.00000 16 -8.5055 2.00000 17 -8.1297 2.00000 18 -7.6759 2.00000 19 -7.6364 2.00000 20 -7.1750 2.00000 21 -6.9695 2.00000 22 -6.8585 2.00000 23 -6.2139 2.00264 24 -6.1797 2.00541 25 -5.8898 2.00352 26 0.3058 0.00000 27 0.3394 0.00000 28 0.5662 0.00000 29 0.6825 0.00000 30 0.7258 0.00000 31 0.9594 0.00000 32 1.4073 0.00000 33 1.5351 0.00000 34 1.6759 0.00000 35 1.6972 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.344E+02 0.184E+03 0.576E+02 0.350E+02 -.199E+03 -.651E+02 -.749E+00 0.158E+02 0.755E+01 0.944E-04 0.828E-04 0.154E-03 -.126E+03 -.441E+02 0.165E+03 0.130E+03 0.455E+02 -.184E+03 -.393E+01 -.152E+01 0.186E+02 0.956E-04 0.187E-03 -.280E-03 0.810E+02 0.578E+02 -.190E+03 -.782E+02 -.634E+02 0.210E+03 -.275E+01 0.567E+01 -.195E+02 -.600E-04 0.310E-04 0.394E-03 0.882E+02 -.157E+03 0.155E+02 -.100E+03 0.166E+03 -.237E+02 0.118E+02 -.911E+01 0.810E+01 -.226E-04 0.249E-03 0.216E-04 0.113E+03 0.140E+03 -.169E+02 -.116E+03 -.142E+03 0.170E+02 0.271E+01 0.220E+01 -.122E+00 -.421E-03 0.156E-03 0.471E-03 -.167E+03 0.799E+02 0.410E+02 0.170E+03 -.811E+02 -.408E+02 -.324E+01 0.129E+01 -.203E+00 0.337E-03 0.433E-03 -.206E-03 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--------------------------------------------------- free energy TOTEN = -91.3613088416 eV energy without entropy= -91.3756391451 energy(sigma->0) = -91.36608561 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.213 4 1.235 2.977 0.005 4.216 5 0.673 0.955 0.305 1.933 6 0.672 0.957 0.308 1.936 7 0.673 0.956 0.306 1.935 8 0.672 0.957 0.307 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 158.488 User time (sec): 157.608 System time (sec): 0.880 Elapsed time (sec): 158.638 Maximum memory used (kb): 887004. Average memory used (kb): N/A Minor page faults: 174410 Major page faults: 0 Voluntary context switches: 3006