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 03:26:08 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 0.471 0.240 0.493- 5 1.63 6 1.64 2 0.598 0.470 0.420- 8 1.64 6 1.67 3 0.310 0.350 0.680- 7 1.65 5 1.66 4 0.355 0.550 0.512- 7 1.65 8 1.65 5 0.333 0.222 0.577- 10 1.49 9 1.50 1 1.63 3 1.66 6 0.615 0.307 0.451- 11 1.48 12 1.48 1 1.64 2 1.67 7 0.292 0.513 0.659- 14 1.48 13 1.49 4 1.65 3 1.65 8 0.497 0.596 0.441- 16 1.49 17 1.50 2 1.64 4 1.65 9 0.338 0.099 0.661- 5 1.50 10 0.219 0.215 0.480- 5 1.49 11 0.663 0.235 0.331- 6 1.48 12 0.710 0.286 0.562- 6 1.48 13 0.147 0.547 0.658- 7 1.49 14 0.370 0.586 0.761- 7 1.48 15 0.350 0.880 0.482- 18 0.75 16 0.450 0.662 0.317- 8 1.49 17 0.574 0.692 0.528- 8 1.50 18 0.318 0.822 0.519- 15 0.75 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) 0.471069630 0.239862250 0.492916600 0.598176270 0.469718560 0.419501530 0.310364860 0.350039080 0.679994240 0.355415800 0.550453940 0.511819830 0.332843180 0.222304980 0.576612940 0.614913520 0.306975720 0.450823480 0.291991630 0.512530640 0.658924380 0.496895550 0.596473750 0.441112430 0.338365950 0.099096660 0.661194330 0.219219210 0.215382680 0.479792940 0.662814860 0.234576370 0.331492980 0.710223180 0.285673190 0.561639220 0.147410350 0.547316260 0.658435280 0.369594010 0.585989360 0.761387040 0.349533470 0.879953250 0.481921740 0.449563890 0.662225640 0.316527470 0.573515710 0.691504220 0.527890930 0.318174930 0.822441290 0.519070510 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) 0.47106963 0.23986225 0.49291660 0.59817627 0.46971856 0.41950153 0.31036486 0.35003908 0.67999424 0.35541580 0.55045394 0.51181983 0.33284318 0.22230498 0.57661294 0.61491352 0.30697572 0.45082348 0.29199163 0.51253064 0.65892438 0.49689555 0.59647375 0.44111243 0.33836595 0.09909666 0.66119433 0.21921921 0.21538268 0.47979294 0.66281486 0.23457637 0.33149298 0.71022318 0.28567319 0.56163922 0.14741035 0.54731626 0.65843528 0.36959401 0.58598936 0.76138704 0.34953347 0.87995325 0.48192174 0.44956389 0.66222564 0.31652747 0.57351571 0.69150422 0.52789093 0.31817493 0.82244129 0.51907051 position of ions in cartesian coordinates (Angst): 4.71069630 2.39862250 4.92916600 5.98176270 4.69718560 4.19501530 3.10364860 3.50039080 6.79994240 3.55415800 5.50453940 5.11819830 3.32843180 2.22304980 5.76612940 6.14913520 3.06975720 4.50823480 2.91991630 5.12530640 6.58924380 4.96895550 5.96473750 4.41112430 3.38365950 0.99096660 6.61194330 2.19219210 2.15382680 4.79792940 6.62814860 2.34576370 3.31492980 7.10223180 2.85673190 5.61639220 1.47410350 5.47316260 6.58435280 3.69594010 5.85989360 7.61387040 3.49533470 8.79953250 4.81921740 4.49563890 6.62225640 3.16527470 5.73515710 6.91504220 5.27890930 3.18174930 8.22441290 5.19070510 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1347 Maximum index for augmentation-charges 4063 (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) : 0.3716270E+03 (-0.1431817E+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 = 1110.32150096 -Hartree energ DENC = -2901.88681186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17963610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00429755 eigenvalues EBANDS = -269.70782494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.62702069 eV energy without entropy = 371.63131824 energy(sigma->0) = 371.62845321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3680885E+03 (-0.3556127E+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 = 1110.32150096 -Hartree energ DENC = -2901.88681186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17963610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00760548 eigenvalues EBANDS = -637.80820120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.53854746 eV energy without entropy = 3.53094198 energy(sigma->0) = 3.53601230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9977733E+02 (-0.9945565E+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 = 1110.32150096 -Hartree energ DENC = -2901.88681186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17963610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01569174 eigenvalues EBANDS = -737.59361667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.23878175 eV energy without entropy = -96.25447349 energy(sigma->0) = -96.24401233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4758893E+01 (-0.4746127E+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 = 1110.32150096 -Hartree energ DENC = -2901.88681186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17963610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02055664 eigenvalues EBANDS = -742.35737469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.99767486 eV energy without entropy = -101.01823150 energy(sigma->0) = -101.00452708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9846003E-01 (-0.9839187E-01) number of electron 50.0000324 magnetization augmentation part 2.6914588 magnetization Broyden mixing: rms(total) = 0.22625E+01 rms(broyden)= 0.22616E+01 rms(prec ) = 0.27639E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -2901.88681186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17963610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02020422 eigenvalues EBANDS = -742.45548229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09613489 eV energy without entropy = -101.11633911 energy(sigma->0) = -101.10286963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8593466E+01 (-0.3050227E+01) number of electron 50.0000276 magnetization augmentation part 2.1255781 magnetization Broyden mixing: rms(total) = 0.11860E+01 rms(broyden)= 0.11856E+01 rms(prec ) = 0.13181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 1.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3003.14233547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96676717 PAW double counting = 3149.02933726 -3087.40423612 entropy T*S EENTRO = 0.02200254 eigenvalues EBANDS = -637.93085686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.50266932 eV energy without entropy = -92.52467186 energy(sigma->0) = -92.51000350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8528650E+00 (-0.1718529E+00) number of electron 50.0000271 magnetization augmentation part 2.0388842 magnetization Broyden mixing: rms(total) = 0.47844E+00 rms(broyden)= 0.47838E+00 rms(prec ) = 0.58219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1138 1.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3029.64462984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12997648 PAW double counting = 4857.52878173 -4796.02838098 entropy T*S EENTRO = 0.01937353 eigenvalues EBANDS = -612.61157741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64980434 eV energy without entropy = -91.66917787 energy(sigma->0) = -91.65626218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3713680E+00 (-0.5319214E-01) number of electron 50.0000272 magnetization augmentation part 2.0583388 magnetization Broyden mixing: rms(total) = 0.16402E+00 rms(broyden)= 0.16401E+00 rms(prec ) = 0.22294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.1956 1.1120 1.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3045.16247374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41000597 PAW double counting = 5616.52790239 -5555.03686464 entropy T*S EENTRO = 0.01668718 eigenvalues EBANDS = -597.99034570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27843639 eV energy without entropy = -91.29512357 energy(sigma->0) = -91.28399878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8176063E-01 (-0.1292568E-01) number of electron 50.0000272 magnetization augmentation part 2.0604024 magnetization Broyden mixing: rms(total) = 0.42339E-01 rms(broyden)= 0.42318E-01 rms(prec ) = 0.85267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 2.4009 1.0969 1.0969 1.6046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3060.91898929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40591022 PAW double counting = 5916.07142566 -5854.63447746 entropy T*S EENTRO = 0.01637565 eigenvalues EBANDS = -583.09357268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19667575 eV energy without entropy = -91.21305140 energy(sigma->0) = -91.20213430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) : 0.8834767E-02 (-0.3804535E-02) number of electron 50.0000271 magnetization augmentation part 2.0509569 magnetization Broyden mixing: rms(total) = 0.28371E-01 rms(broyden)= 0.28361E-01 rms(prec ) = 0.52675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6475 2.4776 2.4776 0.9561 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3070.14724690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76595080 PAW double counting = 5930.62117667 -5869.19754679 entropy T*S EENTRO = 0.01699141 eigenvalues EBANDS = -574.20381834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18784098 eV energy without entropy = -91.20483240 energy(sigma->0) = -91.19350479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4080402E-02 (-0.9773203E-03) number of electron 50.0000271 magnetization augmentation part 2.0565966 magnetization Broyden mixing: rms(total) = 0.13174E-01 rms(broyden)= 0.13168E-01 rms(prec ) = 0.29426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6024 2.6892 2.1364 1.4543 0.9713 1.1816 1.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3072.21399988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71385422 PAW double counting = 5856.31531673 -5794.84918771 entropy T*S EENTRO = 0.01726685 eigenvalues EBANDS = -572.13182374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19192139 eV energy without entropy = -91.20918823 energy(sigma->0) = -91.19767700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.2759836E-02 (-0.2137579E-03) number of electron 50.0000271 magnetization augmentation part 2.0560495 magnetization Broyden mixing: rms(total) = 0.86914E-02 rms(broyden)= 0.86905E-02 rms(prec ) = 0.19012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7344 3.4057 2.5041 1.9649 1.1473 1.1473 0.9858 0.9858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3074.85942901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80377349 PAW double counting = 5872.12769389 -5810.66083020 entropy T*S EENTRO = 0.01722276 eigenvalues EBANDS = -569.57976431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19468122 eV energy without entropy = -91.21190398 energy(sigma->0) = -91.20042214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3783629E-02 (-0.1379852E-03) number of electron 50.0000271 magnetization augmentation part 2.0558342 magnetization Broyden mixing: rms(total) = 0.58596E-02 rms(broyden)= 0.58582E-02 rms(prec ) = 0.10642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7132 3.6346 2.4870 2.1027 0.9312 1.1164 1.1164 1.1586 1.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3076.57921570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81218062 PAW double counting = 5863.93443539 -5802.46149444 entropy T*S EENTRO = 0.01727027 eigenvalues EBANDS = -567.87829315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19846485 eV energy without entropy = -91.21573512 energy(sigma->0) = -91.20422161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2754717E-02 (-0.5710760E-04) number of electron 50.0000271 magnetization augmentation part 2.0556013 magnetization Broyden mixing: rms(total) = 0.34445E-02 rms(broyden)= 0.34427E-02 rms(prec ) = 0.64863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8359 4.9915 2.5857 2.3232 0.9227 1.0523 1.1879 1.1879 1.1360 1.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.13959399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81870524 PAW double counting = 5869.97774056 -5808.50642684 entropy T*S EENTRO = 0.01744996 eigenvalues EBANDS = -567.32574666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20121957 eV energy without entropy = -91.21866953 energy(sigma->0) = -91.20703622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1887640E-02 (-0.3164896E-04) number of electron 50.0000271 magnetization augmentation part 2.0546803 magnetization Broyden mixing: rms(total) = 0.32173E-02 rms(broyden)= 0.32163E-02 rms(prec ) = 0.48580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8655 5.6937 2.6938 2.3598 1.7503 1.1059 1.1059 0.9417 0.9417 1.0314 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.55920176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82815138 PAW double counting = 5875.10500276 -5813.63649356 entropy T*S EENTRO = 0.01744753 eigenvalues EBANDS = -566.91466571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20310721 eV energy without entropy = -91.22055474 energy(sigma->0) = -91.20892305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1327496E-02 (-0.1556989E-04) number of electron 50.0000271 magnetization augmentation part 2.0546952 magnetization Broyden mixing: rms(total) = 0.18580E-02 rms(broyden)= 0.18574E-02 rms(prec ) = 0.28557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9935 6.7659 3.0778 2.4911 2.0912 1.1743 1.1743 1.1349 0.9520 0.9520 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.58537260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82224178 PAW double counting = 5872.99840654 -5811.52974776 entropy T*S EENTRO = 0.01741886 eigenvalues EBANDS = -566.88403367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20443471 eV energy without entropy = -91.22185357 energy(sigma->0) = -91.21024099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.8296032E-03 (-0.1396782E-04) number of electron 50.0000271 magnetization augmentation part 2.0554950 magnetization Broyden mixing: rms(total) = 0.13927E-02 rms(broyden)= 0.13917E-02 rms(prec ) = 0.18777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0425 7.1791 3.5641 2.5663 2.1744 1.6816 1.0829 1.0829 1.1448 1.1448 0.9217 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.45720454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81296806 PAW double counting = 5869.50707153 -5808.03643561 entropy T*S EENTRO = 0.01740294 eigenvalues EBANDS = -567.00571883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20526431 eV energy without entropy = -91.22266725 energy(sigma->0) = -91.21106529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2746428E-03 (-0.4124795E-05) number of electron 50.0000271 magnetization augmentation part 2.0551719 magnetization Broyden mixing: rms(total) = 0.48709E-03 rms(broyden)= 0.48643E-03 rms(prec ) = 0.66121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0276 7.3099 3.9481 2.5347 2.5347 1.7316 1.0727 1.0727 1.1484 1.1484 1.0558 1.0558 0.9322 0.8141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.48352200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81512475 PAW double counting = 5870.48477061 -5809.01469764 entropy T*S EENTRO = 0.01743055 eigenvalues EBANDS = -566.98129737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20553895 eV energy without entropy = -91.22296950 energy(sigma->0) = -91.21134913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8397098E-04 (-0.1016931E-05) number of electron 50.0000271 magnetization augmentation part 2.0551650 magnetization Broyden mixing: rms(total) = 0.42035E-03 rms(broyden)= 0.42027E-03 rms(prec ) = 0.55048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0303 7.6833 4.3197 2.6395 2.4467 1.8616 1.0774 1.0774 1.1694 1.1694 1.1744 0.9785 0.9785 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.46420316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81411243 PAW double counting = 5870.38828290 -5808.91795380 entropy T*S EENTRO = 0.01742490 eigenvalues EBANDS = -566.99993834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20562292 eV energy without entropy = -91.22304782 energy(sigma->0) = -91.21143122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2902900E-04 (-0.3292228E-06) number of electron 50.0000271 magnetization augmentation part 2.0551537 magnetization Broyden mixing: rms(total) = 0.19122E-03 rms(broyden)= 0.19113E-03 rms(prec ) = 0.26989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 7.7386 4.4801 2.6624 2.4933 1.9107 1.1089 1.1089 1.1545 1.1545 1.0644 1.0644 1.0515 0.9291 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.46628076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81451506 PAW double counting = 5870.85243283 -5809.38222039 entropy T*S EENTRO = 0.01741432 eigenvalues EBANDS = -566.99816516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20565195 eV energy without entropy = -91.22306627 energy(sigma->0) = -91.21145673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1730384E-04 (-0.3476065E-06) number of electron 50.0000271 magnetization augmentation part 2.0551581 magnetization Broyden mixing: rms(total) = 0.20507E-03 rms(broyden)= 0.20492E-03 rms(prec ) = 0.26782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0292 7.9221 4.8880 2.8960 2.5174 1.8952 1.8952 1.0994 1.0994 1.2001 1.2001 1.1438 1.1438 0.9519 0.9519 0.8751 0.7880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.46436847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81446832 PAW double counting = 5870.80955731 -5809.33938339 entropy T*S EENTRO = 0.01741130 eigenvalues EBANDS = -567.00000648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20566925 eV energy without entropy = -91.22308055 energy(sigma->0) = -91.21147302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.9075238E-05 (-0.1273080E-06) number of electron 50.0000271 magnetization augmentation part 2.0551581 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.32150096 -Hartree energ DENC = -3077.46681551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81461770 PAW double counting = 5870.98924161 -5809.51916838 entropy T*S EENTRO = 0.01741643 eigenvalues EBANDS = -566.99762234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20567833 eV energy without entropy = -91.22309476 energy(sigma->0) = -91.21148381 -------------------------------------------------------------------------------------------------------- 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 -79.7908 2 -79.7852 3 -79.5999 4 -79.6931 5 -93.1204 6 -93.2567 7 -93.1441 8 -93.1206 9 -39.5955 10 -39.5886 11 -39.7859 12 -39.7648 13 -39.7895 14 -39.8148 15 -40.5270 16 -39.6769 17 -39.5285 18 -40.5486 E-fermi : -5.7417 XC(G=0): -2.5784 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3559 2.00000 2 -23.8175 2.00000 3 -23.7803 2.00000 4 -23.2321 2.00000 5 -14.2426 2.00000 6 -13.1437 2.00000 7 -12.9041 2.00000 8 -11.0198 2.00000 9 -10.4070 2.00000 10 -9.6176 2.00000 11 -9.4585 2.00000 12 -9.3412 2.00000 13 -9.1835 2.00000 14 -8.9538 2.00000 15 -8.7629 2.00000 16 -8.5871 2.00000 17 -8.1347 2.00000 18 -7.6953 2.00000 19 -7.5035 2.00000 20 -7.2293 2.00000 21 -7.0012 2.00000 22 -6.8323 2.00000 23 -6.2478 2.00202 24 -6.1324 2.01854 25 -5.9000 1.97565 26 0.2014 0.00000 27 0.3191 0.00000 28 0.5004 0.00000 29 0.5456 0.00000 30 0.7022 0.00000 31 1.2051 0.00000 32 1.3723 0.00000 33 1.5124 0.00000 34 1.6167 0.00000 35 1.7936 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3564 2.00000 2 -23.8180 2.00000 3 -23.7808 2.00000 4 -23.2326 2.00000 5 -14.2428 2.00000 6 -13.1441 2.00000 7 -12.9043 2.00000 8 -11.0203 2.00000 9 -10.4057 2.00000 10 -9.6193 2.00000 11 -9.4576 2.00000 12 -9.3437 2.00000 13 -9.1843 2.00000 14 -8.9541 2.00000 15 -8.7625 2.00000 16 -8.5880 2.00000 17 -8.1352 2.00000 18 -7.6963 2.00000 19 -7.5044 2.00000 20 -7.2292 2.00000 21 -7.0022 2.00000 22 -6.8330 2.00000 23 -6.2470 2.00206 24 -6.1332 2.01831 25 -5.9050 1.98818 26 0.2846 0.00000 27 0.3454 0.00000 28 0.4764 0.00000 29 0.6797 0.00000 30 0.7285 0.00000 31 0.9848 0.00000 32 1.2803 0.00000 33 1.4915 0.00000 34 1.6541 0.00000 35 1.7215 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3.55416 5.50454 5.11820 -0.002978 0.089021 0.037543 3.32843 2.22305 5.76613 -0.461249 -0.021953 0.450023 6.14914 3.06976 4.50823 -0.297324 0.278377 -0.040222 2.91992 5.12531 6.58924 0.057715 -0.232678 -0.203248 4.96896 5.96474 4.41112 -0.090590 0.517500 0.229742 3.38366 0.99097 6.61194 0.065309 0.153675 -0.106071 2.19219 2.15383 4.79793 0.089368 0.015964 0.025544 6.62815 2.34576 3.31493 0.020143 0.096333 -0.262025 7.10223 2.85673 5.61639 0.132723 0.160415 0.197827 1.47410 5.47316 6.58435 0.026923 0.018484 0.026869 3.69594 5.85989 7.61387 -0.019811 0.000950 0.237737 3.49533 8.79953 4.81922 -0.038779 -0.029196 0.040673 4.49564 6.62226 3.16527 0.314696 -0.164418 -0.186083 5.73516 6.91504 5.27891 -0.161106 -0.024123 -0.043374 3.18175 8.22441 5.19071 -0.001579 0.103576 -0.050636 ----------------------------------------------------------------------------------- total drift: 0.009400 0.001859 -0.009346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2056783300 eV energy without entropy= -91.2230947623 energy(sigma->0) = -91.21148381 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.989 0.004 4.225 2 1.236 2.965 0.005 4.207 3 1.240 2.960 0.006 4.206 4 1.239 2.970 0.005 4.214 5 0.671 0.955 0.307 1.933 6 0.671 0.950 0.299 1.920 7 0.677 0.962 0.303 1.941 8 0.674 0.956 0.307 1.938 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.71 1.24 26.12 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.518 User time (sec): 158.706 System time (sec): 0.812 Elapsed time (sec): 159.707 Maximum memory used (kb): 882300. Average memory used (kb): N/A Minor page faults: 162320 Major page faults: 0 Voluntary context switches: 2521