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 05:55:03 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 0.465 0.255 0.489- 6 1.64 5 1.64 2 0.546 0.503 0.418- 6 1.63 8 1.64 3 0.292 0.349 0.677- 5 1.64 7 1.65 4 0.277 0.586 0.562- 18 0.97 7 1.65 5 0.325 0.229 0.571- 10 1.48 9 1.49 3 1.64 1 1.64 6 0.592 0.349 0.445- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.252 0.506 0.704- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.567 0.664 0.399- 15 1.48 16 1.49 17 1.49 2 1.64 9 0.341 0.103 0.649- 5 1.49 10 0.216 0.218 0.471- 5 1.48 11 0.647 0.291 0.318- 6 1.49 12 0.695 0.345 0.553- 6 1.50 13 0.108 0.517 0.745- 7 1.49 14 0.343 0.557 0.810- 7 1.49 15 0.438 0.733 0.423- 8 1.48 16 0.612 0.691 0.260- 8 1.49 17 0.670 0.713 0.495- 8 1.49 18 0.223 0.664 0.542- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465254150 0.254714300 0.488742260 0.545857330 0.502700770 0.418253200 0.291966810 0.348835740 0.677334550 0.277065570 0.586128510 0.562026010 0.325259130 0.229033400 0.570992690 0.592321410 0.348595510 0.444584760 0.251528920 0.506012980 0.704233340 0.567175000 0.664332850 0.399365390 0.341012090 0.102893780 0.648929210 0.216281560 0.217986880 0.470770230 0.647006790 0.291475930 0.317976020 0.695007020 0.345313560 0.553426050 0.108437950 0.517207200 0.744953330 0.342736940 0.556874710 0.809894240 0.438198680 0.732796600 0.422625800 0.611778320 0.690662030 0.259810330 0.670188920 0.713102240 0.495207970 0.223009420 0.663850890 0.541932760 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) 0.46525415 0.25471430 0.48874226 0.54585733 0.50270077 0.41825320 0.29196681 0.34883574 0.67733455 0.27706557 0.58612851 0.56202601 0.32525913 0.22903340 0.57099269 0.59232141 0.34859551 0.44458476 0.25152892 0.50601298 0.70423334 0.56717500 0.66433285 0.39936539 0.34101209 0.10289378 0.64892921 0.21628156 0.21798688 0.47077023 0.64700679 0.29147593 0.31797602 0.69500702 0.34531356 0.55342605 0.10843795 0.51720720 0.74495333 0.34273694 0.55687471 0.80989424 0.43819868 0.73279660 0.42262580 0.61177832 0.69066203 0.25981033 0.67018892 0.71310224 0.49520797 0.22300942 0.66385089 0.54193276 position of ions in cartesian coordinates (Angst): 4.65254150 2.54714300 4.88742260 5.45857330 5.02700770 4.18253200 2.91966810 3.48835740 6.77334550 2.77065570 5.86128510 5.62026010 3.25259130 2.29033400 5.70992690 5.92321410 3.48595510 4.44584760 2.51528920 5.06012980 7.04233340 5.67175000 6.64332850 3.99365390 3.41012090 1.02893780 6.48929210 2.16281560 2.17986880 4.70770230 6.47006790 2.91475930 3.17976020 6.95007020 3.45313560 5.53426050 1.08437950 5.17207200 7.44953330 3.42736940 5.56874710 8.09894240 4.38198680 7.32796600 4.22625800 6.11778320 6.90662030 2.59810330 6.70188920 7.13102240 4.95207970 2.23009420 6.63850890 5.41932760 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4062 (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) : 0.3658127E+03 (-0.1432525E+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 = 924.89773677 -Hartree energ DENC = -2718.36283313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88440238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00636218 eigenvalues EBANDS = -273.32504669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.81271514 eV energy without entropy = 365.81907732 energy(sigma->0) = 365.81483586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3639246E+03 (-0.3512156E+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 = 924.89773677 -Hartree energ DENC = -2718.36283313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88440238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00697963 eigenvalues EBANDS = -637.26296703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.88813660 eV energy without entropy = 1.88115697 energy(sigma->0) = 1.88581005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9785350E+02 (-0.9755251E+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 = 924.89773677 -Hartree energ DENC = -2718.36283313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88440238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02145919 eigenvalues EBANDS = -735.13094499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.96536179 eV energy without entropy = -95.98682098 energy(sigma->0) = -95.97251485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4326110E+01 (-0.4317444E+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 = 924.89773677 -Hartree energ DENC = -2718.36283313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88440238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02645440 eigenvalues EBANDS = -739.46205064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29147223 eV energy without entropy = -100.31792663 energy(sigma->0) = -100.30029036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8340027E-01 (-0.8337400E-01) number of electron 49.9999952 magnetization augmentation part 2.6822285 magnetization Broyden mixing: rms(total) = 0.22328E+01 rms(broyden)= 0.22318E+01 rms(prec ) = 0.27470E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2718.36283313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88440238 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02616696 eigenvalues EBANDS = -739.54516346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37487250 eV energy without entropy = -100.40103946 energy(sigma->0) = -100.38359482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8709615E+01 (-0.3113718E+01) number of electron 49.9999960 magnetization augmentation part 2.1181615 magnetization Broyden mixing: rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01 rms(prec ) = 0.13031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 1.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2822.64556368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63723943 PAW double counting = 3114.80573621 -3053.23864612 entropy T*S EENTRO = 0.02539897 eigenvalues EBANDS = -631.78231019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66525743 eV energy without entropy = -91.69065640 energy(sigma->0) = -91.67372375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8654361E+00 (-0.1787072E+00) number of electron 49.9999960 magnetization augmentation part 2.0346806 magnetization Broyden mixing: rms(total) = 0.48320E+00 rms(broyden)= 0.48314E+00 rms(prec ) = 0.59390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 1.1297 1.4174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2849.75032574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75418959 PAW double counting = 4741.27251103 -4679.82658318 entropy T*S EENTRO = 0.02674059 eigenvalues EBANDS = -605.80924153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79982129 eV energy without entropy = -90.82656188 energy(sigma->0) = -90.80873482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4114990E+00 (-0.5677729E-01) number of electron 49.9999960 magnetization augmentation part 2.0548698 magnetization Broyden mixing: rms(total) = 0.16702E+00 rms(broyden)= 0.16699E+00 rms(prec ) = 0.23460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 2.1596 1.0936 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2866.10626515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05230786 PAW double counting = 5482.05531280 -5420.62420835 entropy T*S EENTRO = 0.02457592 eigenvalues EBANDS = -590.32293334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38832229 eV energy without entropy = -90.41289821 energy(sigma->0) = -90.39651426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9280932E-01 (-0.1241911E-01) number of electron 49.9999959 magnetization augmentation part 2.0601960 magnetization Broyden mixing: rms(total) = 0.49708E-01 rms(broyden)= 0.49663E-01 rms(prec ) = 0.99862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 2.2753 1.1388 1.1388 0.8953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2881.41013610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00615842 PAW double counting = 5774.19799411 -5712.81697931 entropy T*S EENTRO = 0.02647029 eigenvalues EBANDS = -575.83190834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29551297 eV energy without entropy = -90.32198327 energy(sigma->0) = -90.30433640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1079316E-01 (-0.3587412E-02) number of electron 49.9999960 magnetization augmentation part 2.0529099 magnetization Broyden mixing: rms(total) = 0.35756E-01 rms(broyden)= 0.35741E-01 rms(prec ) = 0.71465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 2.2216 1.5198 0.8933 1.0444 1.0444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2887.57558450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28442135 PAW double counting = 5811.97957285 -5750.61311197 entropy T*S EENTRO = 0.02630481 eigenvalues EBANDS = -569.91921031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28471981 eV energy without entropy = -90.31102463 energy(sigma->0) = -90.29348808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2411227E-02 (-0.1242469E-02) number of electron 49.9999960 magnetization augmentation part 2.0515876 magnetization Broyden mixing: rms(total) = 0.28999E-01 rms(broyden)= 0.28938E-01 rms(prec ) = 0.57676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.3466 2.3466 1.0597 1.0597 0.7981 0.7981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2891.19451461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36184172 PAW double counting = 5785.55328902 -5724.16350105 entropy T*S EENTRO = 0.02448294 eigenvalues EBANDS = -566.40161702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28713104 eV energy without entropy = -90.31161398 energy(sigma->0) = -90.29529202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8220598E-03 (-0.4515945E-03) number of electron 49.9999960 magnetization augmentation part 2.0511365 magnetization Broyden mixing: rms(total) = 0.11933E-01 rms(broyden)= 0.11886E-01 rms(prec ) = 0.29073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 2.6106 2.6106 1.1757 1.1757 0.9750 0.7762 0.7762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2894.76892720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46726210 PAW double counting = 5776.75748691 -5715.35701009 entropy T*S EENTRO = 0.02581543 eigenvalues EBANDS = -562.94546821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28795310 eV energy without entropy = -90.31376853 energy(sigma->0) = -90.29655824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.4350557E-02 (-0.3327447E-03) number of electron 49.9999960 magnetization augmentation part 2.0527975 magnetization Broyden mixing: rms(total) = 0.99313E-02 rms(broyden)= 0.99286E-02 rms(prec ) = 0.19698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 2.9662 2.5353 1.6127 1.1295 1.1295 0.9269 0.7532 0.7532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2896.38544440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46982645 PAW double counting = 5756.98224578 -5695.56271586 entropy T*S EENTRO = 0.02523019 eigenvalues EBANDS = -561.35433377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29230366 eV energy without entropy = -90.31753384 energy(sigma->0) = -90.30071372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3473103E-02 (-0.7829535E-04) number of electron 49.9999960 magnetization augmentation part 2.0522177 magnetization Broyden mixing: rms(total) = 0.50761E-02 rms(broyden)= 0.50639E-02 rms(prec ) = 0.11074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7063 4.6863 2.6528 2.2057 1.1357 1.1357 1.0849 0.9415 0.7569 0.7569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2897.88333346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50291923 PAW double counting = 5756.55768394 -5695.13839732 entropy T*S EENTRO = 0.02568054 eigenvalues EBANDS = -559.89321766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29577676 eV energy without entropy = -90.32145730 energy(sigma->0) = -90.30433694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3335494E-02 (-0.7047092E-04) number of electron 49.9999960 magnetization augmentation part 2.0512227 magnetization Broyden mixing: rms(total) = 0.31778E-02 rms(broyden)= 0.31762E-02 rms(prec ) = 0.59001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6931 4.9923 2.6406 2.3159 1.0928 1.0928 1.1704 1.1704 0.9527 0.7513 0.7513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.65461486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50507737 PAW double counting = 5752.61938488 -5691.20047757 entropy T*S EENTRO = 0.02553561 eigenvalues EBANDS = -559.12690563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29911225 eV energy without entropy = -90.32464786 energy(sigma->0) = -90.30762412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1948301E-02 (-0.2306069E-04) number of electron 49.9999960 magnetization augmentation part 2.0517493 magnetization Broyden mixing: rms(total) = 0.16994E-02 rms(broyden)= 0.16986E-02 rms(prec ) = 0.35747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8052 5.9305 2.8297 2.3826 1.8873 1.1377 1.1377 1.0609 1.0609 0.7560 0.7560 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.74308753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49995636 PAW double counting = 5753.11409304 -5691.69408564 entropy T*S EENTRO = 0.02560705 eigenvalues EBANDS = -559.03643179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30106055 eV energy without entropy = -90.32666760 energy(sigma->0) = -90.30959624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1216173E-02 (-0.1721171E-04) number of electron 49.9999960 magnetization augmentation part 2.0521000 magnetization Broyden mixing: rms(total) = 0.19890E-02 rms(broyden)= 0.19868E-02 rms(prec ) = 0.27921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7824 6.0044 2.6536 2.6536 2.1023 1.1289 1.1289 1.1510 1.1510 0.9525 0.9525 0.7553 0.7553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.70552549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49223961 PAW double counting = 5752.78609103 -5691.36608423 entropy T*S EENTRO = 0.02547363 eigenvalues EBANDS = -559.06735923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30227673 eV energy without entropy = -90.32775035 energy(sigma->0) = -90.31076793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4307857E-03 (-0.9284962E-05) number of electron 49.9999960 magnetization augmentation part 2.0516419 magnetization Broyden mixing: rms(total) = 0.11104E-02 rms(broyden)= 0.11095E-02 rms(prec ) = 0.15485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8746 6.8689 3.6008 2.4481 2.4481 1.1658 1.1658 1.2385 1.2385 0.7568 0.7568 1.0462 0.8585 0.7768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.76376776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49497504 PAW double counting = 5755.44975348 -5694.03077700 entropy T*S EENTRO = 0.02549512 eigenvalues EBANDS = -559.01127436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30270751 eV energy without entropy = -90.32820263 energy(sigma->0) = -90.31120588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.1514018E-03 (-0.3197388E-05) number of electron 49.9999960 magnetization augmentation part 2.0516216 magnetization Broyden mixing: rms(total) = 0.11445E-02 rms(broyden)= 0.11443E-02 rms(prec ) = 0.14808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8193 7.0004 3.7856 2.5553 2.3397 1.4900 1.1168 1.1168 1.0569 1.0569 0.9017 0.7548 0.7548 0.7703 0.7703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.73331863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49294947 PAW double counting = 5755.20635105 -5693.78706997 entropy T*S EENTRO = 0.02550374 eigenvalues EBANDS = -559.04016253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30285891 eV energy without entropy = -90.32836265 energy(sigma->0) = -90.31136016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.4194798E-04 (-0.6497760E-06) number of electron 49.9999960 magnetization augmentation part 2.0516269 magnetization Broyden mixing: rms(total) = 0.66936E-03 rms(broyden)= 0.66916E-03 rms(prec ) = 0.86956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8940 7.3387 3.9336 2.4569 2.4569 1.7613 1.7613 1.0863 1.0863 1.1352 1.1352 0.7558 0.7558 0.9283 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.73734497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49344664 PAW double counting = 5755.12491011 -5693.70565737 entropy T*S EENTRO = 0.02551558 eigenvalues EBANDS = -559.03665881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30290086 eV energy without entropy = -90.32841644 energy(sigma->0) = -90.31140605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.8831430E-04 (-0.3144167E-05) number of electron 49.9999960 magnetization augmentation part 2.0518435 magnetization Broyden mixing: rms(total) = 0.70598E-03 rms(broyden)= 0.70515E-03 rms(prec ) = 0.90636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8649 7.5582 4.2987 2.5436 2.3640 1.8541 1.7298 1.0368 1.0368 1.1021 1.1021 0.7560 0.7560 0.9877 0.9877 0.8621 0.8621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.70359643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49185741 PAW double counting = 5753.53549244 -5692.11591835 entropy T*S EENTRO = 0.02551134 eigenvalues EBANDS = -559.06922354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30298918 eV energy without entropy = -90.32850052 energy(sigma->0) = -90.31149296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1112825E-04 (-0.3209151E-06) number of electron 49.9999960 magnetization augmentation part 2.0518019 magnetization Broyden mixing: rms(total) = 0.44536E-03 rms(broyden)= 0.44534E-03 rms(prec ) = 0.56034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8537 7.6302 4.5867 2.7642 2.4269 1.9620 1.1286 1.1286 1.3431 1.1015 1.1015 0.7558 0.7558 1.0847 1.0847 0.9400 0.9400 0.7785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.71990465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49293024 PAW double counting = 5753.95760890 -5692.53829792 entropy T*S EENTRO = 0.02551475 eigenvalues EBANDS = -559.05373958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30300030 eV energy without entropy = -90.32851505 energy(sigma->0) = -90.31150522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.7009079E-05 (-0.5408571E-06) number of electron 49.9999960 magnetization augmentation part 2.0518019 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.89773677 -Hartree energ DENC = -2898.72309337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49310943 PAW double counting = 5754.09526166 -5692.67602003 entropy T*S EENTRO = 0.02551713 eigenvalues EBANDS = -559.05067009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30300731 eV energy without entropy = -90.32852444 energy(sigma->0) = -90.31151302 -------------------------------------------------------------------------------------------------------- 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 -79.6378 2 -79.5953 3 -79.5816 4 -79.5270 5 -93.0593 6 -93.0722 7 -92.9193 8 -92.6019 9 -39.5948 10 -39.5958 11 -39.5689 12 -39.5915 13 -39.5155 14 -39.4111 15 -39.5848 16 -39.5641 17 -39.6356 18 -43.9689 E-fermi : -5.6815 XC(G=0): -2.6572 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1713 2.00000 2 -23.9159 2.00000 3 -23.5880 2.00000 4 -23.2681 2.00000 5 -14.0756 2.00000 6 -13.3882 2.00000 7 -12.5021 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-.139E+02 0.288E+02 0.127E+02 0.750E-03 -.254E-02 -.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65254 2.54714 4.88742 0.017196 0.093499 0.050910 5.45857 5.02701 4.18253 0.032597 -0.209013 0.023707 2.91967 3.48836 6.77335 -0.037767 0.084770 0.093896 2.77066 5.86129 5.62026 -0.070410 0.046552 -0.009460 3.25259 2.29033 5.70993 0.126910 -0.032632 -0.027041 5.92321 3.48596 4.44585 0.057088 -0.119920 -0.025766 2.51529 5.06013 7.04233 0.029916 -0.139300 0.004587 5.67175 6.64333 3.99365 -0.007062 -0.028180 -0.081056 3.41012 1.02894 6.48929 -0.010892 0.059850 -0.025968 2.16282 2.17987 4.70770 -0.081101 -0.013621 -0.047644 6.47007 2.91476 3.17976 -0.033145 0.018829 0.056845 6.95007 3.45314 5.53426 -0.064863 0.020365 -0.038204 1.08438 5.17207 7.44953 0.013825 -0.040519 0.022688 3.42737 5.56875 8.09894 -0.008788 -0.012542 0.054978 4.38199 7.32797 4.22626 -0.045830 0.146098 -0.003953 6.11778 6.90662 2.59810 0.082941 0.039699 -0.070689 6.70189 7.13102 4.95208 0.054245 0.053126 0.046633 2.23009 6.63851 5.41933 -0.054860 0.032937 -0.024464 ----------------------------------------------------------------------------------- total drift: 0.004264 0.002776 0.015832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3030073127 eV energy without entropy= -90.3285244380 energy(sigma->0) = -90.31151302 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.977 0.004 4.215 2 1.231 2.984 0.004 4.220 3 1.234 2.980 0.005 4.218 4 1.244 2.953 0.010 4.208 5 0.670 0.955 0.310 1.935 6 0.667 0.956 0.313 1.936 7 0.674 0.961 0.301 1.936 8 0.688 0.984 0.208 1.880 9 0.152 0.001 0.000 0.152 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.76 1.16 26.08 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.343 User time (sec): 160.467 System time (sec): 0.876 Elapsed time (sec): 161.554 Maximum memory used (kb): 889824. Average memory used (kb): N/A Minor page faults: 158224 Major page faults: 0 Voluntary context switches: 3116