vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:26:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.236 0.495- 5 1.64 6 1.64 2 0.598 0.463 0.421- 8 1.64 6 1.64 3 0.306 0.348 0.679- 7 1.65 5 1.65 4 0.353 0.545 0.505- 7 1.65 8 1.65 5 0.333 0.220 0.580- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.615 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.291 0.511 0.654- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.496 0.591 0.436- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.345 0.099 0.665- 5 1.48 10 0.222 0.211 0.481- 5 1.49 11 0.663 0.236 0.327- 6 1.49 12 0.712 0.287 0.562- 6 1.49 13 0.148 0.549 0.654- 7 1.49 14 0.368 0.582 0.760- 7 1.49 15 0.345 0.909 0.499- 18 0.75 16 0.468 0.641 0.300- 8 1.48 17 0.558 0.692 0.525- 8 1.49 18 0.316 0.850 0.536- 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) 0.472337140 0.235718940 0.495429120 0.597959860 0.463216530 0.420881120 0.305694450 0.348353350 0.679454770 0.352988240 0.544976310 0.505071260 0.333110820 0.219890780 0.579711050 0.615446450 0.302612390 0.450888310 0.290953360 0.510581560 0.653919420 0.495906510 0.590647870 0.435997080 0.345252810 0.099407440 0.665248900 0.221699100 0.210884280 0.481463250 0.663044030 0.235666920 0.327068370 0.712489460 0.287122990 0.562420330 0.147567510 0.549337960 0.654157390 0.368160570 0.581804220 0.759747810 0.345179620 0.908687170 0.498586160 0.467537880 0.641384380 0.299852640 0.558464960 0.691918710 0.525023180 0.316293170 0.850306000 0.536137650 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) 0.47233714 0.23571894 0.49542912 0.59795986 0.46321653 0.42088112 0.30569445 0.34835335 0.67945477 0.35298824 0.54497631 0.50507126 0.33311082 0.21989078 0.57971105 0.61544645 0.30261239 0.45088831 0.29095336 0.51058156 0.65391942 0.49590651 0.59064787 0.43599708 0.34525281 0.09940744 0.66524890 0.22169910 0.21088428 0.48146325 0.66304403 0.23566692 0.32706837 0.71248946 0.28712299 0.56242033 0.14756751 0.54933796 0.65415739 0.36816057 0.58180422 0.75974781 0.34517962 0.90868717 0.49858616 0.46753788 0.64138438 0.29985264 0.55846496 0.69191871 0.52502318 0.31629317 0.85030600 0.53613765 position of ions in cartesian coordinates (Angst): 4.72337140 2.35718940 4.95429120 5.97959860 4.63216530 4.20881120 3.05694450 3.48353350 6.79454770 3.52988240 5.44976310 5.05071260 3.33110820 2.19890780 5.79711050 6.15446450 3.02612390 4.50888310 2.90953360 5.10581560 6.53919420 4.95906510 5.90647870 4.35997080 3.45252810 0.99407440 6.65248900 2.21699100 2.10884280 4.81463250 6.63044030 2.35666920 3.27068370 7.12489460 2.87122990 5.62420330 1.47567510 5.49337960 6.54157390 3.68160570 5.81804220 7.59747810 3.45179620 9.08687170 4.98586160 4.67537880 6.41384380 2.99852640 5.58464960 6.91918710 5.25023180 3.16293170 8.50306000 5.36137650 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3715865E+03 (-0.1432491E+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 = 1108.50678976 -Hartree energ DENC = -2899.47883410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18752273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00001276 eigenvalues EBANDS = -270.35384510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.58646404 eV energy without entropy = 371.58645128 energy(sigma->0) = 371.58645979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3681674E+03 (-0.3556333E+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 = 1108.50678976 -Hartree energ DENC = -2899.47883410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18752273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00908795 eigenvalues EBANDS = -638.53030556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41907877 eV energy without entropy = 3.40999083 energy(sigma->0) = 3.41604946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9990410E+02 (-0.9958293E+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 = 1108.50678976 -Hartree energ DENC = -2899.47883410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18752273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01551225 eigenvalues EBANDS = -738.44083403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.48502539 eV energy without entropy = -96.50053765 energy(sigma->0) = -96.49019615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4618629E+01 (-0.4606262E+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 = 1108.50678976 -Hartree energ DENC = -2899.47883410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18752273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01977565 eigenvalues EBANDS = -743.06372600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.10365396 eV energy without entropy = -101.12342961 energy(sigma->0) = -101.11024584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9369607E-01 (-0.9363929E-01) number of electron 49.9999931 magnetization augmentation part 2.6924952 magnetization Broyden mixing: rms(total) = 0.22680E+01 rms(broyden)= 0.22671E+01 rms(prec ) = 0.27694E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -2899.47883410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18752273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01945302 eigenvalues EBANDS = -743.15709943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19735003 eV energy without entropy = -101.21680305 energy(sigma->0) = -101.20383437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8618350E+01 (-0.3060192E+01) number of electron 49.9999943 magnetization augmentation part 2.1265298 magnetization Broyden mixing: rms(total) = 0.11887E+01 rms(broyden)= 0.11883E+01 rms(prec ) = 0.13207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3000.99902687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99441341 PAW double counting = 3156.81901208 -3095.20017719 entropy T*S EENTRO = 0.02156279 eigenvalues EBANDS = -638.35672544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57900027 eV energy without entropy = -92.60056305 energy(sigma->0) = -92.58618786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8541736E+00 (-0.1742550E+00) number of electron 49.9999945 magnetization augmentation part 2.0395162 magnetization Broyden mixing: rms(total) = 0.47941E+00 rms(broyden)= 0.47934E+00 rms(prec ) = 0.58290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.1159 1.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3027.69834042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17395049 PAW double counting = 4878.19015710 -4816.69818107 entropy T*S EENTRO = 0.01911491 eigenvalues EBANDS = -612.85346862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72482666 eV energy without entropy = -91.74394157 energy(sigma->0) = -91.73119830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3719076E+00 (-0.5302217E-01) number of electron 49.9999944 magnetization augmentation part 2.0591972 magnetization Broyden mixing: rms(total) = 0.16325E+00 rms(broyden)= 0.16324E+00 rms(prec ) = 0.22226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.1978 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3043.21342164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45630235 PAW double counting = 5644.86579924 -5583.38382064 entropy T*S EENTRO = 0.01651117 eigenvalues EBANDS = -598.23623052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35291909 eV energy without entropy = -91.36943026 energy(sigma->0) = -91.35842282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8190323E-01 (-0.1310419E-01) number of electron 49.9999944 magnetization augmentation part 2.0613035 magnetization Broyden mixing: rms(total) = 0.41921E-01 rms(broyden)= 0.41900E-01 rms(prec ) = 0.84839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 2.4313 1.0988 1.0988 1.6565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3059.00239876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45599608 PAW double counting = 5947.53974678 -5886.11231113 entropy T*S EENTRO = 0.01595952 eigenvalues EBANDS = -583.30994930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27101586 eV energy without entropy = -91.28697538 energy(sigma->0) = -91.27633570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8610972E-02 (-0.4165367E-02) number of electron 49.9999944 magnetization augmentation part 2.0511266 magnetization Broyden mixing: rms(total) = 0.29325E-01 rms(broyden)= 0.29314E-01 rms(prec ) = 0.52693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6594 2.5024 2.5024 0.9586 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3068.67021054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83269329 PAW double counting = 5962.74192063 -5901.32785565 entropy T*S EENTRO = 0.01647235 eigenvalues EBANDS = -573.99736590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26240489 eV energy without entropy = -91.27887723 energy(sigma->0) = -91.26789567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4366009E-02 (-0.1217225E-02) number of electron 49.9999944 magnetization augmentation part 2.0579337 magnetization Broyden mixing: rms(total) = 0.14453E-01 rms(broyden)= 0.14445E-01 rms(prec ) = 0.29709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 2.7456 2.0171 1.6850 0.9619 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3070.27445552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75256949 PAW double counting = 5881.64402636 -5820.18402773 entropy T*S EENTRO = 0.01671408 eigenvalues EBANDS = -572.36353852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26677089 eV energy without entropy = -91.28348497 energy(sigma->0) = -91.27234225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2781484E-02 (-0.2383144E-03) number of electron 49.9999944 magnetization augmentation part 2.0573845 magnetization Broyden mixing: rms(total) = 0.93366E-02 rms(broyden)= 0.93360E-02 rms(prec ) = 0.18813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8031 3.6902 2.5507 2.0811 1.1570 1.1570 0.9579 1.0279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3073.04123473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85213057 PAW double counting = 5904.17690966 -5842.71736045 entropy T*S EENTRO = 0.01658190 eigenvalues EBANDS = -569.69852028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26955238 eV energy without entropy = -91.28613428 energy(sigma->0) = -91.27507968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.4017183E-02 (-0.1747274E-03) number of electron 49.9999944 magnetization augmentation part 2.0559935 magnetization Broyden mixing: rms(total) = 0.52111E-02 rms(broyden)= 0.52085E-02 rms(prec ) = 0.95207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7269 3.7529 2.4003 2.2271 0.9397 1.1238 1.1238 1.1239 1.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3074.90786501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86801623 PAW double counting = 5899.89644088 -5838.43313769 entropy T*S EENTRO = 0.01655491 eigenvalues EBANDS = -567.85551984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27356956 eV energy without entropy = -91.29012447 energy(sigma->0) = -91.27908786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2420555E-02 (-0.4931768E-04) number of electron 49.9999944 magnetization augmentation part 2.0567338 magnetization Broyden mixing: rms(total) = 0.32886E-02 rms(broyden)= 0.32870E-02 rms(prec ) = 0.63183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8676 5.1063 2.4801 2.4801 0.9134 1.0394 1.2516 1.2516 1.1429 1.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.17992982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86554923 PAW double counting = 5901.38176109 -5839.91855993 entropy T*S EENTRO = 0.01677614 eigenvalues EBANDS = -567.58352777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27599012 eV energy without entropy = -91.29276625 energy(sigma->0) = -91.28158216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2237181E-02 (-0.4024338E-04) number of electron 49.9999944 magnetization augmentation part 2.0557131 magnetization Broyden mixing: rms(total) = 0.31420E-02 rms(broyden)= 0.31402E-02 rms(prec ) = 0.47064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8866 5.8466 2.7419 2.1482 1.9958 1.1289 1.1289 0.9392 0.9392 0.9989 0.9989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.63666090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87504014 PAW double counting = 5907.23919752 -5845.78007071 entropy T*S EENTRO = 0.01681532 eigenvalues EBANDS = -567.13448961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27822730 eV energy without entropy = -91.29504262 energy(sigma->0) = -91.28383240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9584603E-03 (-0.1252468E-04) number of electron 49.9999944 magnetization augmentation part 2.0559231 magnetization Broyden mixing: rms(total) = 0.12396E-02 rms(broyden)= 0.12388E-02 rms(prec ) = 0.23059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0056 6.8157 3.1210 2.5414 1.9273 1.2495 0.9472 1.0095 1.1658 1.1658 1.0592 1.0592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.57394116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86569854 PAW double counting = 5903.91841825 -5842.45797533 entropy T*S EENTRO = 0.01672764 eigenvalues EBANDS = -567.19005466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27918576 eV energy without entropy = -91.29591339 energy(sigma->0) = -91.28476164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.8305930E-03 (-0.1311971E-04) number of electron 49.9999944 magnetization augmentation part 2.0560913 magnetization Broyden mixing: rms(total) = 0.15859E-02 rms(broyden)= 0.15851E-02 rms(prec ) = 0.20902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9930 7.0268 3.3937 2.5285 2.1665 1.5616 1.0417 1.0417 1.1516 1.1516 0.9652 0.9652 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.54550027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86370704 PAW double counting = 5904.14139938 -5842.68019539 entropy T*S EENTRO = 0.01667799 eigenvalues EBANDS = -567.21804606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28001635 eV energy without entropy = -91.29669435 energy(sigma->0) = -91.28557568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1955529E-03 (-0.2853215E-05) number of electron 49.9999944 magnetization augmentation part 2.0561387 magnetization Broyden mixing: rms(total) = 0.79540E-03 rms(broyden)= 0.79506E-03 rms(prec ) = 0.10233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 7.1034 3.4309 2.3900 2.3900 1.0752 1.0752 1.3759 1.1061 1.1061 1.1016 1.1016 0.9064 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.51434849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86138281 PAW double counting = 5902.55700624 -5841.09540610 entropy T*S EENTRO = 0.01673746 eigenvalues EBANDS = -567.24752478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28021190 eV energy without entropy = -91.29694936 energy(sigma->0) = -91.28579106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7205735E-04 (-0.1900484E-05) number of electron 49.9999944 magnetization augmentation part 2.0561913 magnetization Broyden mixing: rms(total) = 0.63900E-03 rms(broyden)= 0.63858E-03 rms(prec ) = 0.84895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9885 7.4900 4.1387 2.5881 2.3531 1.8339 1.0827 1.0827 1.1633 1.1633 1.1025 1.1025 0.9191 0.9191 0.8996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.49996225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86055674 PAW double counting = 5902.39466509 -5840.93293032 entropy T*S EENTRO = 0.01674634 eigenvalues EBANDS = -567.26130051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28028396 eV energy without entropy = -91.29703030 energy(sigma->0) = -91.28586607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.7248044E-04 (-0.8308220E-06) number of electron 49.9999944 magnetization augmentation part 2.0560678 magnetization Broyden mixing: rms(total) = 0.33221E-03 rms(broyden)= 0.33202E-03 rms(prec ) = 0.44707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9826 7.6882 4.4857 2.6769 2.5095 1.9474 1.0968 1.0968 1.1582 1.1582 1.0846 1.0846 0.9278 0.9210 0.9520 0.9520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.51287721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86191308 PAW double counting = 5903.06994705 -5841.60847281 entropy T*S EENTRO = 0.01673289 eigenvalues EBANDS = -567.24954039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28035644 eV energy without entropy = -91.29708933 energy(sigma->0) = -91.28593407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2293143E-04 (-0.4146954E-06) number of electron 49.9999944 magnetization augmentation part 2.0559878 magnetization Broyden mixing: rms(total) = 0.15279E-03 rms(broyden)= 0.15252E-03 rms(prec ) = 0.21054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9859 7.8234 4.7411 2.7993 2.5598 1.9283 1.5716 1.0844 1.0844 1.1083 1.1083 1.1354 1.1354 0.9785 0.9785 0.9281 0.8101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.51531858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86219434 PAW double counting = 5903.11111006 -5841.64963364 entropy T*S EENTRO = 0.01672285 eigenvalues EBANDS = -567.24739534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28037937 eV energy without entropy = -91.29710222 energy(sigma->0) = -91.28595366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.1400056E-04 (-0.1834107E-06) number of electron 49.9999944 magnetization augmentation part 2.0559983 magnetization Broyden mixing: rms(total) = 0.80960E-04 rms(broyden)= 0.80898E-04 rms(prec ) = 0.10916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0169 7.9983 5.0233 3.1175 2.6297 2.2552 1.8775 1.0957 1.0957 1.1594 1.1594 0.9840 0.9840 1.0937 1.0937 0.9398 0.9398 0.8405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.51282690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86208648 PAW double counting = 5903.00148873 -5841.54003651 entropy T*S EENTRO = 0.01672556 eigenvalues EBANDS = -567.24977168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28039337 eV energy without entropy = -91.29711893 energy(sigma->0) = -91.28596856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3395272E-05 (-0.7938948E-07) number of electron 49.9999944 magnetization augmentation part 2.0559983 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.50678976 -Hartree energ DENC = -3075.51416438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86214512 PAW double counting = 5902.97233709 -5841.51093173 entropy T*S EENTRO = 0.01672754 eigenvalues EBANDS = -567.24845135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28039677 eV energy without entropy = -91.29712430 energy(sigma->0) = -91.28597261 -------------------------------------------------------------------------------------------------------- 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 -79.7306 2 -79.7188 3 -79.6535 4 -79.7512 5 -93.0948 6 -93.1681 7 -93.1750 8 -93.1494 9 -39.6492 10 -39.6228 11 -39.7194 12 -39.6490 13 -39.7650 14 -39.7586 15 -40.5636 16 -39.7514 17 -39.6867 18 -40.5598 E-fermi : -5.7262 XC(G=0): -2.5774 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3592 2.00000 2 -23.8220 2.00000 3 -23.7788 2.00000 4 -23.2536 2.00000 5 -14.2303 2.00000 6 -13.1074 2.00000 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0.708E+00 0.106E+02 0.688E+01 -.459E-04 0.428E-03 -.398E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72337 2.35719 4.95429 0.220885 -0.014379 -0.147875 5.97960 4.63217 4.20881 0.006511 -0.098885 0.004767 3.05694 3.48353 6.79455 0.025796 0.076781 0.021792 3.52988 5.44976 5.05071 0.026880 0.165696 -0.050463 3.33111 2.19891 5.79711 -0.074358 -0.060730 0.090884 6.15446 3.02612 4.50888 -0.074778 -0.025302 0.093008 2.90953 5.10582 6.53919 0.023035 -0.066350 0.003470 4.95907 5.90648 4.35997 -0.074478 0.033863 0.074369 3.45253 0.99407 6.65249 -0.061183 0.012330 0.044157 2.21699 2.10884 4.81463 -0.011292 -0.074288 -0.012395 6.63044 2.35667 3.27068 -0.041121 0.003821 -0.003913 7.12489 2.87123 5.62420 0.050073 -0.024605 0.023444 1.47568 5.49338 6.54157 -0.010054 -0.007233 -0.004028 3.68161 5.81804 7.59748 -0.023520 -0.013087 -0.015419 3.45180 9.08687 4.98586 -0.016396 -0.062712 0.002438 4.67538 6.41384 2.99853 -0.057367 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2.965 0.005 4.210 5 0.673 0.959 0.308 1.941 6 0.671 0.955 0.308 1.934 7 0.675 0.958 0.301 1.934 8 0.675 0.958 0.305 1.938 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 162.802 User time (sec): 161.826 System time (sec): 0.976 Elapsed time (sec): 163.288 Maximum memory used (kb): 890912. Average memory used (kb): N/A Minor page faults: 178000 Major page faults: 0 Voluntary context switches: 4839