vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:31:26 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 0.469 0.223 0.483- 5 1.63 6 1.64 2 0.538 0.468 0.405- 6 1.62 8 1.64 3 0.333 0.361 0.667- 5 1.63 7 1.63 4 0.366 0.594 0.557- 7 1.64 8 1.72 5 0.332 0.229 0.571- 9 1.47 10 1.48 3 1.63 1 1.63 6 0.594 0.321 0.441- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.294 0.518 0.684- 14 1.50 13 1.51 3 1.63 4 1.64 8 0.498 0.621 0.450- 17 1.48 16 1.51 2 1.64 4 1.72 9 0.330 0.113 0.660- 5 1.47 10 0.215 0.235 0.480- 5 1.48 11 0.660 0.256 0.327- 6 1.48 12 0.691 0.334 0.553- 6 1.48 13 0.144 0.533 0.688- 7 1.51 14 0.345 0.568 0.815- 7 1.50 15 0.362 0.787 0.425- 18 0.76 16 0.509 0.683 0.312- 8 1.51 17 0.597 0.687 0.538- 8 1.48 18 0.331 0.742 0.478- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469437020 0.223193570 0.482580330 0.537669910 0.468278800 0.404587890 0.333473880 0.360759410 0.666594310 0.365565950 0.593502040 0.556619020 0.332151210 0.229206900 0.570585600 0.594381770 0.321420780 0.441362730 0.294334880 0.518282430 0.683642030 0.498177140 0.620831420 0.449741500 0.329543010 0.112997170 0.660467480 0.215075550 0.234548410 0.480251840 0.660388740 0.255659530 0.326561840 0.691070120 0.333584920 0.552733590 0.144482000 0.533187460 0.687826190 0.345302860 0.568482990 0.814921330 0.361616610 0.787104060 0.424775240 0.508930830 0.682647350 0.312109780 0.597017110 0.686588030 0.537988630 0.331467530 0.742242680 0.477708640 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) 0.46943702 0.22319357 0.48258033 0.53766991 0.46827880 0.40458789 0.33347388 0.36075941 0.66659431 0.36556595 0.59350204 0.55661902 0.33215121 0.22920690 0.57058560 0.59438177 0.32142078 0.44136273 0.29433488 0.51828243 0.68364203 0.49817714 0.62083142 0.44974150 0.32954301 0.11299717 0.66046748 0.21507555 0.23454841 0.48025184 0.66038874 0.25565953 0.32656184 0.69107012 0.33358492 0.55273359 0.14448200 0.53318746 0.68782619 0.34530286 0.56848299 0.81492133 0.36161661 0.78710406 0.42477524 0.50893083 0.68264735 0.31210978 0.59701711 0.68658803 0.53798863 0.33146753 0.74224268 0.47770864 position of ions in cartesian coordinates (Angst): 4.69437020 2.23193570 4.82580330 5.37669910 4.68278800 4.04587890 3.33473880 3.60759410 6.66594310 3.65565950 5.93502040 5.56619020 3.32151210 2.29206900 5.70585600 5.94381770 3.21420780 4.41362730 2.94334880 5.18282430 6.83642030 4.98177140 6.20831420 4.49741500 3.29543010 1.12997170 6.60467480 2.15075550 2.34548410 4.80251840 6.60388740 2.55659530 3.26561840 6.91070120 3.33584920 5.52733590 1.44482000 5.33187460 6.87826190 3.45302860 5.68482990 8.14921330 3.61616610 7.87104060 4.24775240 5.08930830 6.82647350 3.12109780 5.97017110 6.86588030 5.37988630 3.31467530 7.42242680 4.77708640 -------------------------------------------------------------------------------------------------------- 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 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. 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 1334 Maximum index for augmentation-charges 4057 (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) : 0.3771806E+03 (-0.1432517E+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 = 1170.37343602 -Hartree energ DENC = -2957.56695249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.74633076 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00445787 eigenvalues EBANDS = -269.09261744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.18055698 eV energy without entropy = 377.18501485 energy(sigma->0) = 377.18204293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3723315E+03 (-0.3590676E+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 = 1170.37343602 -Hartree energ DENC = -2957.56695249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.74633076 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00268957 eigenvalues EBANDS = -641.43123275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.84908910 eV energy without entropy = 4.84639954 energy(sigma->0) = 4.84819258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1005066E+03 (-0.1001768E+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 = 1170.37343602 -Hartree energ DENC = -2957.56695249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.74633076 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01843641 eigenvalues EBANDS = -741.95357232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65750363 eV energy without entropy = -95.67594003 energy(sigma->0) = -95.66364910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4459908E+01 (-0.4449004E+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 = 1170.37343602 -Hartree energ DENC = -2957.56695249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.74633076 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02219662 eigenvalues EBANDS = -746.41724012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11741122 eV energy without entropy = -100.13960784 energy(sigma->0) = -100.12481009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8705074E-01 (-0.8702190E-01) number of electron 49.9999901 magnetization augmentation part 2.7106167 magnetization Broyden mixing: rms(total) = 0.22857E+01 rms(broyden)= 0.22849E+01 rms(prec ) = 0.27895E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -2957.56695249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.74633076 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02175720 eigenvalues EBANDS = -746.50385145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20446196 eV energy without entropy = -100.22621916 energy(sigma->0) = -100.21171436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8746257E+01 (-0.3062832E+01) number of electron 49.9999916 magnetization augmentation part 2.1462879 magnetization Broyden mixing: rms(total) = 0.11908E+01 rms(broyden)= 0.11904E+01 rms(prec ) = 0.13248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 1.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3060.88747781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.49643402 PAW double counting = 3169.85890090 -3108.26221997 entropy T*S EENTRO = 0.03231170 eigenvalues EBANDS = -639.70474127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.45820520 eV energy without entropy = -91.49051690 energy(sigma->0) = -91.46897576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8825170E+00 (-0.1737212E+00) number of electron 49.9999918 magnetization augmentation part 2.0567332 magnetization Broyden mixing: rms(total) = 0.48143E+00 rms(broyden)= 0.48134E+00 rms(prec ) = 0.58660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1034 1.4495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3088.85335444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.68299230 PAW double counting = 4909.89062491 -4848.43424185 entropy T*S EENTRO = 0.03561225 eigenvalues EBANDS = -612.90590857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57568818 eV energy without entropy = -90.61130044 energy(sigma->0) = -90.58755893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3864564E+00 (-0.5074644E-01) number of electron 49.9999918 magnetization augmentation part 2.0727252 magnetization Broyden mixing: rms(total) = 0.16957E+00 rms(broyden)= 0.16955E+00 rms(prec ) = 0.23083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 2.1691 1.1077 1.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3105.61182662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96792249 PAW double counting = 5680.31353127 -5618.86927331 entropy T*S EENTRO = 0.03353449 eigenvalues EBANDS = -597.03170728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18923174 eV energy without entropy = -90.22276623 energy(sigma->0) = -90.20040990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9032330E-01 (-0.1451608E-01) number of electron 49.9999918 magnetization augmentation part 2.0776460 magnetization Broyden mixing: rms(total) = 0.46844E-01 rms(broyden)= 0.46817E-01 rms(prec ) = 0.91284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 2.2681 1.0675 1.2114 1.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3121.67528583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94212292 PAW double counting = 5991.83044406 -5930.43542566 entropy T*S EENTRO = 0.03188402 eigenvalues EBANDS = -581.80123517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09890844 eV energy without entropy = -90.13079246 energy(sigma->0) = -90.10953645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9688779E-02 (-0.2339197E-02) number of electron 49.9999918 magnetization augmentation part 2.0699046 magnetization Broyden mixing: rms(total) = 0.28817E-01 rms(broyden)= 0.28806E-01 rms(prec ) = 0.60281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 2.1851 2.1851 0.9200 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3128.59924056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21319004 PAW double counting = 5999.30248795 -5937.91806352 entropy T*S EENTRO = 0.03366106 eigenvalues EBANDS = -575.12984186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08921966 eV energy without entropy = -90.12288072 energy(sigma->0) = -90.10044002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1663746E-02 (-0.1231933E-02) number of electron 49.9999918 magnetization augmentation part 2.0693417 magnetization Broyden mixing: rms(total) = 0.18074E-01 rms(broyden)= 0.18064E-01 rms(prec ) = 0.39241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 2.3122 2.3122 0.9992 0.9992 1.0812 1.0812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3132.81706752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29910113 PAW double counting = 5953.47335087 -5892.06426341 entropy T*S EENTRO = 0.03405429 eigenvalues EBANDS = -571.02464600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09088341 eV energy without entropy = -90.12493770 energy(sigma->0) = -90.10223484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.2228606E-02 (-0.2361537E-03) number of electron 49.9999918 magnetization augmentation part 2.0701090 magnetization Broyden mixing: rms(total) = 0.10430E-01 rms(broyden)= 0.10418E-01 rms(prec ) = 0.26569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 2.8087 2.4612 1.2180 1.2180 0.9619 0.9933 0.9933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3134.92587723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34218438 PAW double counting = 5938.83619619 -5877.41662138 entropy T*S EENTRO = 0.03354923 eigenvalues EBANDS = -568.97113042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09311201 eV energy without entropy = -90.12666124 energy(sigma->0) = -90.10429509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3718379E-02 (-0.2780684E-03) number of electron 49.9999918 magnetization augmentation part 2.0733928 magnetization Broyden mixing: rms(total) = 0.11060E-01 rms(broyden)= 0.11053E-01 rms(prec ) = 0.18690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5835 3.2616 2.5466 1.9495 1.0696 1.0696 0.8798 0.9458 0.9458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3136.80518902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.35166439 PAW double counting = 5920.68901392 -5859.25246375 entropy T*S EENTRO = 0.03370297 eigenvalues EBANDS = -567.12214613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09683039 eV energy without entropy = -90.13053336 energy(sigma->0) = -90.10806472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3091823E-02 (-0.7580425E-04) number of electron 49.9999918 magnetization augmentation part 2.0725106 magnetization Broyden mixing: rms(total) = 0.57894E-02 rms(broyden)= 0.57888E-02 rms(prec ) = 0.10315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7039 4.4352 2.5132 2.2176 1.1857 1.1857 0.9617 0.9617 1.0275 0.8472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3138.35212071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.38385689 PAW double counting = 5929.52083024 -5868.08720276 entropy T*S EENTRO = 0.03360675 eigenvalues EBANDS = -565.60747985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09992222 eV energy without entropy = -90.13352897 energy(sigma->0) = -90.11112447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3464366E-02 (-0.1598690E-03) number of electron 49.9999918 magnetization augmentation part 2.0691504 magnetization Broyden mixing: rms(total) = 0.63760E-02 rms(broyden)= 0.63711E-02 rms(prec ) = 0.88725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7152 5.1327 2.6346 2.1562 1.4585 1.0747 1.0747 0.9256 0.9256 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.32065090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.40383508 PAW double counting = 5938.54769174 -5877.12122427 entropy T*S EENTRO = 0.03366281 eigenvalues EBANDS = -564.65528827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10338658 eV energy without entropy = -90.13704939 energy(sigma->0) = -90.11460752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1318137E-02 (-0.3522884E-04) number of electron 49.9999918 magnetization augmentation part 2.0704347 magnetization Broyden mixing: rms(total) = 0.31222E-02 rms(broyden)= 0.31207E-02 rms(prec ) = 0.45831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7737 5.8167 2.7708 2.4213 1.6616 1.0658 1.0658 0.9419 0.9419 1.0072 1.0072 0.8102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.11117351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.38480916 PAW double counting = 5934.16552182 -5872.73531678 entropy T*S EENTRO = 0.03365416 eigenvalues EBANDS = -564.85078680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10470472 eV energy without entropy = -90.13835888 energy(sigma->0) = -90.11592277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1342352E-02 (-0.2902811E-04) number of electron 49.9999918 magnetization augmentation part 2.0715123 magnetization Broyden mixing: rms(total) = 0.16471E-02 rms(broyden)= 0.16447E-02 rms(prec ) = 0.25272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8309 6.7039 3.0270 2.4139 2.0433 1.1094 1.1094 1.0010 0.9440 0.9799 0.9799 0.8293 0.8293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.10401110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.37976656 PAW double counting = 5932.93281907 -5871.50167067 entropy T*S EENTRO = 0.03356442 eigenvalues EBANDS = -564.85510256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10604707 eV energy without entropy = -90.13961149 energy(sigma->0) = -90.11723521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4676855E-03 (-0.4586969E-05) number of electron 49.9999918 magnetization augmentation part 2.0717242 magnetization Broyden mixing: rms(total) = 0.18050E-02 rms(broyden)= 0.18047E-02 rms(prec ) = 0.24245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 7.0607 3.3041 2.5845 2.0783 1.3478 1.0291 1.0291 1.0932 1.0932 0.9184 0.9184 0.8983 0.8983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.03439316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.37491996 PAW double counting = 5931.34819550 -5869.91633608 entropy T*S EENTRO = 0.03358522 eigenvalues EBANDS = -564.92107342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10651476 eV energy without entropy = -90.14009998 energy(sigma->0) = -90.11770983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3176645E-03 (-0.6435611E-05) number of electron 49.9999918 magnetization augmentation part 2.0712089 magnetization Broyden mixing: rms(total) = 0.58296E-03 rms(broyden)= 0.58143E-03 rms(prec ) = 0.81070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8997 7.2822 3.9490 2.5751 2.4042 1.7398 0.9892 0.9892 1.0645 1.0645 0.8935 0.8935 0.9515 0.9515 0.8481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.10288962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.37863090 PAW double counting = 5933.19655136 -5871.76540306 entropy T*S EENTRO = 0.03361447 eigenvalues EBANDS = -564.85592370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10683242 eV energy without entropy = -90.14044689 energy(sigma->0) = -90.11803724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1007675E-03 (-0.9774734E-06) number of electron 49.9999918 magnetization augmentation part 2.0711263 magnetization Broyden mixing: rms(total) = 0.41864E-03 rms(broyden)= 0.41852E-03 rms(prec ) = 0.56132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9325 7.6118 4.3094 2.6585 2.4610 1.9872 1.0391 1.0391 1.1229 1.1229 0.9099 0.9099 1.0668 0.9039 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.09379753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.37843388 PAW double counting = 5933.06660271 -5871.63549653 entropy T*S EENTRO = 0.03360377 eigenvalues EBANDS = -564.86486671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10693319 eV energy without entropy = -90.14053696 energy(sigma->0) = -90.11813445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4740572E-04 (-0.7123984E-06) number of electron 49.9999918 magnetization augmentation part 2.0710347 magnetization Broyden mixing: rms(total) = 0.33935E-03 rms(broyden)= 0.33915E-03 rms(prec ) = 0.43985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9472 7.8431 4.6034 2.6384 2.6384 1.8589 1.8589 1.0291 1.0291 1.1052 1.1052 0.9014 0.9014 0.9026 0.9026 0.9188 0.9188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.09524944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.37885501 PAW double counting = 5933.10774194 -5871.67685919 entropy T*S EENTRO = 0.03358961 eigenvalues EBANDS = -564.86364574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10698060 eV energy without entropy = -90.14057020 energy(sigma->0) = -90.11817713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.1791576E-04 (-0.3938160E-06) number of electron 49.9999918 magnetization augmentation part 2.0711327 magnetization Broyden mixing: rms(total) = 0.18693E-03 rms(broyden)= 0.18676E-03 rms(prec ) = 0.23572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9070 7.8135 4.7796 2.6690 2.6690 1.8926 1.8926 1.0508 1.0508 1.1250 1.1250 0.8947 0.8947 0.9707 0.9707 0.9185 0.9185 0.7831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.07718025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.37779151 PAW double counting = 5932.62418554 -5871.19308828 entropy T*S EENTRO = 0.03359049 eigenvalues EBANDS = -564.88088475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10699851 eV energy without entropy = -90.14058900 energy(sigma->0) = -90.11819534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5699294E-05 (-0.1153235E-06) number of electron 49.9999918 magnetization augmentation part 2.0711327 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.37343602 -Hartree energ DENC = -3139.07983858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.37791905 PAW double counting = 5932.63294296 -5871.20181277 entropy T*S EENTRO = 0.03359408 eigenvalues EBANDS = -564.87839617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10700421 eV energy without entropy = -90.14059829 energy(sigma->0) = -90.11820224 -------------------------------------------------------------------------------------------------------- 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 -79.6037 2 -79.7168 3 -79.5248 4 -79.5103 5 -92.9277 6 -93.0103 7 -93.0682 8 -93.5183 9 -39.5565 10 -39.6467 11 -39.6657 12 -39.6710 13 -39.5518 14 -39.5545 15 -40.7317 16 -39.7550 17 -39.8347 18 -41.2538 E-fermi : -5.7176 XC(G=0): -2.5634 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3244 2.00000 2 -23.7815 2.00000 3 -23.6744 2.00000 4 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-.913E+01 0.159E+02 0.132E+02 0.117E-02 0.603E-03 0.389E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69437 2.23194 4.82580 0.234430 -0.159164 -0.166533 5.37670 4.68279 4.04588 0.277949 0.124693 -0.243977 3.33474 3.60759 6.66594 -0.147959 -0.083561 0.545319 3.65566 5.93502 5.56619 0.578263 0.004048 -0.526042 3.32151 2.29207 5.70586 -0.119815 -0.095208 0.221284 5.94382 3.21421 4.41363 0.103892 -0.641648 0.105933 2.94335 5.18282 6.83642 0.008688 -0.055258 0.033016 4.98177 6.20831 4.49742 -0.400726 -0.621634 0.613973 3.29543 1.12997 6.60467 -0.042472 -0.347324 0.060878 2.15076 2.34548 4.80252 -0.134024 -0.032718 -0.157824 6.60389 2.55660 3.26562 0.024324 0.097656 -0.222826 6.91070 3.33585 5.52734 0.099790 0.011743 0.245506 1.44482 5.33187 6.87826 0.282839 0.081094 -0.334591 3.45303 5.68483 8.14921 0.154069 -0.022254 -0.185524 3.61617 7.87104 4.24775 -0.157655 0.844176 -0.388177 5.08931 6.82647 3.12110 -0.571381 0.032165 0.464775 5.97017 6.86588 5.37989 0.151874 0.092965 0.050125 3.31468 7.42243 4.77709 -0.342086 0.770231 -0.115315 ----------------------------------------------------------------------------------- total drift: 0.001997 0.002486 -0.009761 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1070042104 eV energy without entropy= -90.1405982873 energy(sigma->0) = -90.11820224 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.976 0.006 4.220 2 1.237 2.989 0.005 4.231 3 1.235 2.990 0.005 4.230 4 1.234 2.967 0.004 4.206 5 0.676 0.978 0.321 1.975 6 0.674 0.978 0.321 1.973 7 0.669 0.955 0.312 1.935 8 0.666 0.909 0.282 1.857 9 0.155 0.001 0.000 0.156 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.150 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.163 0.001 0.000 0.165 16 0.148 0.001 0.000 0.149 17 0.153 0.001 0.000 0.153 18 0.153 0.002 0.000 0.155 -------------------------------------------------- tot 9.16 15.75 1.26 26.17 total amount of memory used by VASP MPI-rank0 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. 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): 162.479 User time (sec): 161.627 System time (sec): 0.852 Elapsed time (sec): 162.662 Maximum memory used (kb): 890180. Average memory used (kb): N/A Minor page faults: 146729 Major page faults: 0 Voluntary context switches: 4454