vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:57:25 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 0.226 0.484- 5 1.64 6 1.65 2 0.536 0.476 0.401- 6 1.67 8 1.69 3 0.333 0.375 0.659- 7 1.62 5 1.64 4 0.343 0.620 0.571- 18 1.10 7 1.63 5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.64 3 1.64 6 0.594 0.324 0.439- 12 1.50 11 1.51 1 1.65 2 1.67 7 0.283 0.526 0.690- 14 1.46 13 1.46 3 1.62 4 1.63 8 0.505 0.641 0.422- 17 1.48 16 1.49 2 1.69 9 0.331 0.115 0.663- 5 1.50 10 0.216 0.232 0.482- 5 1.49 11 0.663 0.247 0.328- 6 1.51 12 0.693 0.330 0.552- 6 1.50 13 0.137 0.523 0.701- 7 1.46 14 0.340 0.561 0.820- 7 1.46 15 0.371 0.770 0.425- 16 0.541 0.684 0.284- 8 1.49 17 0.592 0.681 0.534- 8 1.48 18 0.330 0.706 0.503- 4 1.10 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) 0.469517510 0.226059670 0.483524890 0.535899740 0.475720120 0.400923240 0.332784680 0.375440500 0.659314430 0.342953530 0.620034180 0.571145740 0.332602690 0.235003800 0.573849250 0.594276680 0.324106660 0.438716840 0.283052020 0.526284050 0.690093770 0.504612630 0.640896510 0.421936530 0.330811450 0.114728390 0.662713110 0.216065180 0.232395080 0.481616220 0.662862630 0.246779010 0.328220990 0.692562730 0.330124160 0.551887030 0.137164990 0.522747860 0.700557150 0.339538180 0.560655550 0.820376910 0.371473180 0.770361410 0.425106880 0.541416930 0.684395860 0.284239530 0.592046660 0.680932420 0.533867600 0.330444710 0.705852730 0.502967880 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) 0.46951751 0.22605967 0.48352489 0.53589974 0.47572012 0.40092324 0.33278468 0.37544050 0.65931443 0.34295353 0.62003418 0.57114574 0.33260269 0.23500380 0.57384925 0.59427668 0.32410666 0.43871684 0.28305202 0.52628405 0.69009377 0.50461263 0.64089651 0.42193653 0.33081145 0.11472839 0.66271311 0.21606518 0.23239508 0.48161622 0.66286263 0.24677901 0.32822099 0.69256273 0.33012416 0.55188703 0.13716499 0.52274786 0.70055715 0.33953818 0.56065555 0.82037691 0.37147318 0.77036141 0.42510688 0.54141693 0.68439586 0.28423953 0.59204666 0.68093242 0.53386760 0.33044471 0.70585273 0.50296788 position of ions in cartesian coordinates (Angst): 4.69517510 2.26059670 4.83524890 5.35899740 4.75720120 4.00923240 3.32784680 3.75440500 6.59314430 3.42953530 6.20034180 5.71145740 3.32602690 2.35003800 5.73849250 5.94276680 3.24106660 4.38716840 2.83052020 5.26284050 6.90093770 5.04612630 6.40896510 4.21936530 3.30811450 1.14728390 6.62713110 2.16065180 2.32395080 4.81616220 6.62862630 2.46779010 3.28220990 6.92562730 3.30124160 5.51887030 1.37164990 5.22747860 7.00557150 3.39538180 5.60655550 8.20376910 3.71473180 7.70361410 4.25106880 5.41416930 6.84395860 2.84239530 5.92046660 6.80932420 5.33867600 3.30444710 7.05852730 5.02967880 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4067 (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) : 0.3695441E+03 (-0.1429765E+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 = 1073.51210135 -Hartree energ DENC = -2869.96899461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.33379191 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00547757 eigenvalues EBANDS = -267.05208960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.54414946 eV energy without entropy = 369.54962703 energy(sigma->0) = 369.54597532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3650837E+03 (-0.3539452E+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 = 1073.51210135 -Hartree energ DENC = -2869.96899461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.33379191 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00285229 eigenvalues EBANDS = -632.14407534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.46049358 eV energy without entropy = 4.45764129 energy(sigma->0) = 4.45954282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9770862E+02 (-0.9730454E+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 = 1073.51210135 -Hartree energ DENC = -2869.96899461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.33379191 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01239057 eigenvalues EBANDS = -729.86222904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.24812183 eV energy without entropy = -93.26051241 energy(sigma->0) = -93.25225202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4829897E+01 (-0.4814301E+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 = 1073.51210135 -Hartree energ DENC = -2869.96899461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.33379191 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01168464 eigenvalues EBANDS = -734.69142020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.07801893 eV energy without entropy = -98.08970357 energy(sigma->0) = -98.08191381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1018463E+00 (-0.1018051E+00) number of electron 49.9999989 magnetization augmentation part 2.6759251 magnetization Broyden mixing: rms(total) = 0.21940E+01 rms(broyden)= 0.21931E+01 rms(prec ) = 0.27015E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -2869.96899461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.33379191 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01167396 eigenvalues EBANDS = -734.79325583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.17986523 eV energy without entropy = -98.19153919 energy(sigma->0) = -98.18375655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8416997E+01 (-0.3033216E+01) number of electron 49.9999993 magnetization augmentation part 2.1005262 magnetization Broyden mixing: rms(total) = 0.11334E+01 rms(broyden)= 0.11330E+01 rms(prec ) = 0.12652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 1.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -2971.21578516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90482839 PAW double counting = 3056.65943450 -2994.99493163 entropy T*S EENTRO = 0.02300883 eigenvalues EBANDS = -630.28667559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.76286811 eV energy without entropy = -89.78587694 energy(sigma->0) = -89.77053772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7963758E+00 (-0.1694603E+00) number of electron 49.9999993 magnetization augmentation part 2.0184751 magnetization Broyden mixing: rms(total) = 0.47558E+00 rms(broyden)= 0.47552E+00 rms(prec ) = 0.58125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 1.1111 1.4020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -2994.80519138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79914759 PAW double counting = 4567.75956868 -4506.17399796 entropy T*S EENTRO = 0.02606049 eigenvalues EBANDS = -607.71933224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96649227 eV energy without entropy = -88.99255275 energy(sigma->0) = -88.97517910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3731734E+00 (-0.6095954E-01) number of electron 49.9999993 magnetization augmentation part 2.0414875 magnetization Broyden mixing: rms(total) = 0.16697E+00 rms(broyden)= 0.16695E+00 rms(prec ) = 0.22936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 2.1233 1.0895 1.0895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3009.99413215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00832461 PAW double counting = 5257.03483552 -5195.44480482 entropy T*S EENTRO = 0.02579204 eigenvalues EBANDS = -593.37058658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.59331884 eV energy without entropy = -88.61911087 energy(sigma->0) = -88.60191618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8846698E-01 (-0.1349797E-01) number of electron 49.9999992 magnetization augmentation part 2.0399722 magnetization Broyden mixing: rms(total) = 0.50147E-01 rms(broyden)= 0.50111E-01 rms(prec ) = 0.95196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.2808 1.0992 1.0992 1.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3025.78074747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96565900 PAW double counting = 5526.23668078 -5464.70626627 entropy T*S EENTRO = 0.02615361 eigenvalues EBANDS = -578.39358404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.50485185 eV energy without entropy = -88.53100546 energy(sigma->0) = -88.51356972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9301977E-02 (-0.2306203E-02) number of electron 49.9999992 magnetization augmentation part 2.0346302 magnetization Broyden mixing: rms(total) = 0.33597E-01 rms(broyden)= 0.33577E-01 rms(prec ) = 0.67446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.2663 1.5869 1.0005 1.0005 0.8242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3031.28776801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20477177 PAW double counting = 5559.57048262 -5498.04710254 entropy T*S EENTRO = 0.02625540 eigenvalues EBANDS = -573.10944165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.49554988 eV energy without entropy = -88.52180527 energy(sigma->0) = -88.50430167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8520025E-03 (-0.9882351E-03) number of electron 49.9999993 magnetization augmentation part 2.0341774 magnetization Broyden mixing: rms(total) = 0.18736E-01 rms(broyden)= 0.18731E-01 rms(prec ) = 0.45714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 2.3366 2.3366 1.0740 1.0740 0.8033 0.8033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3034.49684174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28861245 PAW double counting = 5541.46277455 -5479.92770423 entropy T*S EENTRO = 0.02582696 eigenvalues EBANDS = -569.99461839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.49469787 eV energy without entropy = -88.52052483 energy(sigma->0) = -88.50330686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.2999691E-02 (-0.4997630E-03) number of electron 49.9999992 magnetization augmentation part 2.0370602 magnetization Broyden mixing: rms(total) = 0.13074E-01 rms(broyden)= 0.13070E-01 rms(prec ) = 0.29348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 2.4766 2.4766 0.9781 0.9781 1.0459 1.0459 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3037.94827155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35832521 PAW double counting = 5515.01958716 -5453.46511923 entropy T*S EENTRO = 0.02573287 eigenvalues EBANDS = -566.63520456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.49769756 eV energy without entropy = -88.52343043 energy(sigma->0) = -88.50627519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) :-0.3446767E-02 (-0.1598175E-03) number of electron 49.9999992 magnetization augmentation part 2.0350720 magnetization Broyden mixing: rms(total) = 0.74737E-02 rms(broyden)= 0.74698E-02 rms(prec ) = 0.18251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 3.2524 2.5005 1.7556 1.0191 1.0191 1.0061 0.8140 0.8140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3040.13412112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40436806 PAW double counting = 5510.64183846 -5449.08301863 entropy T*S EENTRO = 0.02579988 eigenvalues EBANDS = -564.50326353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.50114433 eV energy without entropy = -88.52694421 energy(sigma->0) = -88.50974429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3793652E-02 (-0.1748938E-03) number of electron 49.9999992 magnetization augmentation part 2.0353308 magnetization Broyden mixing: rms(total) = 0.76638E-02 rms(broyden)= 0.76607E-02 rms(prec ) = 0.12377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 3.3551 2.5629 1.8095 1.0541 1.0541 0.9406 0.9406 0.7914 0.7914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3041.74003084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42060357 PAW double counting = 5507.12255152 -5445.55634895 entropy T*S EENTRO = 0.02573430 eigenvalues EBANDS = -562.92470012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.50493798 eV energy without entropy = -88.53067228 energy(sigma->0) = -88.51351608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1859452E-02 (-0.4884501E-04) number of electron 49.9999992 magnetization augmentation part 2.0359063 magnetization Broyden mixing: rms(total) = 0.39829E-02 rms(broyden)= 0.39804E-02 rms(prec ) = 0.76046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 4.3973 2.5019 2.1520 1.0633 1.0633 1.0754 1.0309 1.0309 0.8261 0.8261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.01785562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41787462 PAW double counting = 5505.83533579 -5444.26886854 entropy T*S EENTRO = 0.02567632 eigenvalues EBANDS = -562.64621255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.50679743 eV energy without entropy = -88.53247375 energy(sigma->0) = -88.51535621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2219145E-02 (-0.4357914E-04) number of electron 49.9999992 magnetization augmentation part 2.0356609 magnetization Broyden mixing: rms(total) = 0.22812E-02 rms(broyden)= 0.22789E-02 rms(prec ) = 0.43786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7248 5.6687 2.6547 2.4552 1.6016 0.9787 0.9787 1.0260 1.0260 0.9423 0.8202 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.45237637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42239701 PAW double counting = 5508.87405564 -5447.30891721 entropy T*S EENTRO = 0.02564405 eigenvalues EBANDS = -562.21707224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.50901658 eV energy without entropy = -88.53466063 energy(sigma->0) = -88.51756460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1421530E-02 (-0.1395262E-04) number of electron 49.9999992 magnetization augmentation part 2.0353914 magnetization Broyden mixing: rms(total) = 0.20938E-02 rms(broyden)= 0.20933E-02 rms(prec ) = 0.31516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 6.1366 2.8203 2.4069 1.6357 1.0301 1.0301 1.0051 1.0051 1.0157 1.0157 0.7934 0.7934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.61602370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42085290 PAW double counting = 5509.96491008 -5448.40093956 entropy T*S EENTRO = 0.02564084 eigenvalues EBANDS = -562.05213121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51043811 eV energy without entropy = -88.53607895 energy(sigma->0) = -88.51898506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.6033732E-03 (-0.6830038E-05) number of electron 49.9999992 magnetization augmentation part 2.0353417 magnetization Broyden mixing: rms(total) = 0.92051E-03 rms(broyden)= 0.91983E-03 rms(prec ) = 0.16051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8026 6.8883 3.1272 2.4329 2.1257 1.0783 1.0783 1.1307 1.1307 0.9629 0.9629 0.7965 0.7965 0.9224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.58658898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41750556 PAW double counting = 5509.31077355 -5447.74641305 entropy T*S EENTRO = 0.02564160 eigenvalues EBANDS = -562.07921271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51104148 eV energy without entropy = -88.53668309 energy(sigma->0) = -88.51958869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.4251749E-03 (-0.5418139E-05) number of electron 49.9999992 magnetization augmentation part 2.0356083 magnetization Broyden mixing: rms(total) = 0.90282E-03 rms(broyden)= 0.90227E-03 rms(prec ) = 0.12547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8568 7.2130 3.6909 2.4668 2.4668 1.4868 1.0569 1.0569 0.9981 0.9981 1.0592 1.0592 0.7950 0.7950 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.51199713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41315412 PAW double counting = 5508.60142721 -5447.03623838 entropy T*S EENTRO = 0.02563401 eigenvalues EBANDS = -562.15069902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51146666 eV energy without entropy = -88.53710066 energy(sigma->0) = -88.52001133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.1677223E-03 (-0.1626493E-05) number of electron 49.9999992 magnetization augmentation part 2.0356299 magnetization Broyden mixing: rms(total) = 0.53858E-03 rms(broyden)= 0.53838E-03 rms(prec ) = 0.70820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8861 7.5736 4.1448 2.6302 2.3885 1.7529 1.1203 1.1203 0.9971 0.9971 1.0562 1.0562 0.9257 0.9257 0.8013 0.8013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.51045858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41322654 PAW double counting = 5508.62975935 -5447.06449682 entropy T*S EENTRO = 0.02563256 eigenvalues EBANDS = -562.15254998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51163438 eV energy without entropy = -88.53726695 energy(sigma->0) = -88.52017857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4589456E-04 (-0.7870327E-06) number of electron 49.9999992 magnetization augmentation part 2.0354974 magnetization Broyden mixing: rms(total) = 0.25426E-03 rms(broyden)= 0.25398E-03 rms(prec ) = 0.34708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8544 7.6111 4.2918 2.6049 2.3710 1.7446 1.0474 1.0474 1.0855 1.0855 1.1227 1.1227 1.0887 0.8068 0.8068 0.9502 0.8832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.53415589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41484808 PAW double counting = 5509.28513333 -5447.72025952 entropy T*S EENTRO = 0.02563160 eigenvalues EBANDS = -562.13013042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51168028 eV energy without entropy = -88.53731188 energy(sigma->0) = -88.52022414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.2376181E-04 (-0.3025287E-06) number of electron 49.9999992 magnetization augmentation part 2.0354676 magnetization Broyden mixing: rms(total) = 0.18033E-03 rms(broyden)= 0.18021E-03 rms(prec ) = 0.24100E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9221 7.8568 4.7991 2.8601 2.4087 2.4087 1.7167 1.0883 1.0883 1.0698 1.0698 1.0299 1.0299 0.8035 0.8035 0.9055 0.9055 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.53541949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41492183 PAW double counting = 5509.30774024 -5447.74293729 entropy T*S EENTRO = 0.02563102 eigenvalues EBANDS = -562.12889289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51170404 eV energy without entropy = -88.53733506 energy(sigma->0) = -88.52024771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.1557366E-04 (-0.2382544E-06) number of electron 49.9999992 magnetization augmentation part 2.0354836 magnetization Broyden mixing: rms(total) = 0.15213E-03 rms(broyden)= 0.15209E-03 rms(prec ) = 0.19006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8972 7.9009 4.9362 2.9976 2.5468 2.2455 1.6024 1.2368 1.2368 1.0405 1.0405 1.0085 1.0085 0.9841 0.9841 0.8018 0.8018 0.8887 0.8887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.52865674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41462948 PAW double counting = 5509.10710307 -5447.54225499 entropy T*S EENTRO = 0.02563082 eigenvalues EBANDS = -562.13542379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51171961 eV energy without entropy = -88.53735043 energy(sigma->0) = -88.52026322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1524308E-05 (-0.5590208E-07) number of electron 49.9999992 magnetization augmentation part 2.0354836 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.51210135 -Hartree energ DENC = -3042.52605116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41448030 PAW double counting = 5508.99173258 -5447.42682586 entropy T*S EENTRO = 0.02563120 eigenvalues EBANDS = -562.13794074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.51172114 eV energy without entropy = -88.53735233 energy(sigma->0) = -88.52026487 -------------------------------------------------------------------------------------------------------- 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 -79.5138 2 -79.6360 3 -79.6277 4 -79.8631 5 -93.0415 6 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.967 0.006 4.212 2 1.233 2.946 0.004 4.183 3 1.233 2.992 0.005 4.229 4 1.249 2.941 0.006 4.196 5 0.671 0.956 0.306 1.932 6 0.666 0.931 0.290 1.887 7 0.679 0.993 0.327 1.999 8 0.674 0.843 0.200 1.717 9 0.151 0.001 0.000 0.152 10 0.153 0.001 0.000 0.154 11 0.148 0.001 0.000 0.149 12 0.151 0.001 0.000 0.152 13 0.156 0.001 0.000 0.156 14 0.156 0.001 0.000 0.157 15 0.142 0.001 0.000 0.142 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.120 0.005 0.000 0.125 -------------------------------------------------- tot 9.12 15.58 1.14 25.85 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.597 User time (sec): 159.369 System time (sec): 1.228 Elapsed time (sec): 160.808 Maximum memory used (kb): 893836. Average memory used (kb): N/A Minor page faults: 163875 Major page faults: 0 Voluntary context switches: 3076