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 08:41:13 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 0.260 0.490- 5 1.64 6 1.64 2 0.588 0.503 0.518- 6 1.64 8 1.65 3 0.260 0.366 0.624- 5 1.63 7 1.65 4 0.171 0.602 0.527- 18 0.97 7 1.65 5 0.325 0.231 0.559- 10 1.49 9 1.49 3 1.63 1 1.64 6 0.609 0.346 0.472- 12 1.48 11 1.49 1 1.64 2 1.64 7 0.236 0.525 0.658- 13 1.48 14 1.49 4 1.65 3 1.65 8 0.575 0.655 0.456- 16 1.49 17 1.49 15 1.49 2 1.65 9 0.340 0.131 0.668- 5 1.49 10 0.237 0.182 0.449- 5 1.49 11 0.648 0.341 0.328- 6 1.49 12 0.715 0.288 0.558- 6 1.48 13 0.136 0.534 0.766- 7 1.48 14 0.365 0.588 0.699- 7 1.49 15 0.519 0.749 0.558- 8 1.49 16 0.483 0.652 0.340- 8 1.49 17 0.709 0.706 0.415- 8 1.49 18 0.224 0.614 0.447- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470827800 0.259595590 0.489713380 0.587867670 0.502580210 0.518043740 0.259837130 0.365749360 0.623785560 0.171438100 0.601898400 0.527059090 0.324580810 0.231473540 0.558652210 0.609082660 0.346212580 0.471738640 0.235905240 0.525318280 0.658192570 0.575261490 0.655246440 0.456277160 0.340140930 0.130631380 0.667830970 0.237174600 0.181604160 0.448656510 0.647694760 0.340855820 0.328364900 0.714816430 0.288489750 0.557996120 0.135657320 0.534165400 0.766184100 0.364985630 0.587595360 0.699369770 0.518871780 0.748658840 0.557835740 0.482557300 0.652018760 0.339668450 0.708892980 0.706409890 0.414646780 0.224493410 0.614014340 0.447042500 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) 0.47082780 0.25959559 0.48971338 0.58786767 0.50258021 0.51804374 0.25983713 0.36574936 0.62378556 0.17143810 0.60189840 0.52705909 0.32458081 0.23147354 0.55865221 0.60908266 0.34621258 0.47173864 0.23590524 0.52531828 0.65819257 0.57526149 0.65524644 0.45627716 0.34014093 0.13063138 0.66783097 0.23717460 0.18160416 0.44865651 0.64769476 0.34085582 0.32836490 0.71481643 0.28848975 0.55799612 0.13565732 0.53416540 0.76618410 0.36498563 0.58759536 0.69936977 0.51887178 0.74865884 0.55783574 0.48255730 0.65201876 0.33966845 0.70889298 0.70640989 0.41464678 0.22449341 0.61401434 0.44704250 position of ions in cartesian coordinates (Angst): 4.70827800 2.59595590 4.89713380 5.87867670 5.02580210 5.18043740 2.59837130 3.65749360 6.23785560 1.71438100 6.01898400 5.27059090 3.24580810 2.31473540 5.58652210 6.09082660 3.46212580 4.71738640 2.35905240 5.25318280 6.58192570 5.75261490 6.55246440 4.56277160 3.40140930 1.30631380 6.67830970 2.37174600 1.81604160 4.48656510 6.47694760 3.40855820 3.28364900 7.14816430 2.88489750 5.57996120 1.35657320 5.34165400 7.66184100 3.64985630 5.87595360 6.99369770 5.18871780 7.48658840 5.57835740 4.82557300 6.52018760 3.39668450 7.08892980 7.06409890 4.14646780 2.24493410 6.14014340 4.47042500 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 : 624 total energy-change (2. order) : 0.3681092E+03 (-0.1430854E+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 = 904.52451633 -Hartree energ DENC = -2698.54595175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90316982 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00463579 eigenvalues EBANDS = -270.50196896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.10921922 eV energy without entropy = 368.10458343 energy(sigma->0) = 368.10767396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3644320E+03 (-0.3504360E+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 = 904.52451633 -Hartree energ DENC = -2698.54595175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90316982 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145426 eigenvalues EBANDS = -634.93082957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.67717708 eV energy without entropy = 3.67572282 energy(sigma->0) = 3.67669233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9935411E+02 (-0.9901748E+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 = 904.52451633 -Hartree energ DENC = -2698.54595175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90316982 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01609256 eigenvalues EBANDS = -734.29957898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67693403 eV energy without entropy = -95.69302659 energy(sigma->0) = -95.68229821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4535650E+01 (-0.4525023E+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 = 904.52451633 -Hartree energ DENC = -2698.54595175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90316982 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01875237 eigenvalues EBANDS = -738.83788896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21258420 eV energy without entropy = -100.23133657 energy(sigma->0) = -100.21883499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8717518E-01 (-0.8713452E-01) number of electron 50.0000157 magnetization augmentation part 2.6766614 magnetization Broyden mixing: rms(total) = 0.22263E+01 rms(broyden)= 0.22252E+01 rms(prec ) = 0.27373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2698.54595175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90316982 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01847863 eigenvalues EBANDS = -738.92479040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29975938 eV energy without entropy = -100.31823801 energy(sigma->0) = -100.30591892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8658813E+01 (-0.3124295E+01) number of electron 50.0000132 magnetization augmentation part 2.1107349 magnetization Broyden mixing: rms(total) = 0.11707E+01 rms(broyden)= 0.11704E+01 rms(prec ) = 0.13050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 1.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2801.50674240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67901873 PAW double counting = 3109.21457864 -3047.63679834 entropy T*S EENTRO = 0.01849644 eigenvalues EBANDS = -632.56916656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64094597 eV energy without entropy = -91.65944241 energy(sigma->0) = -91.64711145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8325593E+00 (-0.1760032E+00) number of electron 50.0000129 magnetization augmentation part 2.0269592 magnetization Broyden mixing: rms(total) = 0.48298E+00 rms(broyden)= 0.48291E+00 rms(prec ) = 0.58902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 1.1323 1.3991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2827.47329059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76383084 PAW double counting = 4730.53746636 -4669.06662381 entropy T*S EENTRO = 0.01564707 eigenvalues EBANDS = -607.74508409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80838670 eV energy without entropy = -90.82403377 energy(sigma->0) = -90.81360239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3790805E+00 (-0.5527939E-01) number of electron 50.0000130 magnetization augmentation part 2.0487914 magnetization Broyden mixing: rms(total) = 0.16565E+00 rms(broyden)= 0.16564E+00 rms(prec ) = 0.22662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.1992 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2842.74271978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01895798 PAW double counting = 5459.52169427 -5398.06233341 entropy T*S EENTRO = 0.01405069 eigenvalues EBANDS = -593.33862344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42930616 eV energy without entropy = -90.44335685 energy(sigma->0) = -90.43398972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8520813E-01 (-0.1284916E-01) number of electron 50.0000130 magnetization augmentation part 2.0521392 magnetization Broyden mixing: rms(total) = 0.43107E-01 rms(broyden)= 0.43083E-01 rms(prec ) = 0.86446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 2.3883 1.1065 1.1065 1.5105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2858.56244698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03174717 PAW double counting = 5764.97140284 -5703.57122258 entropy T*S EENTRO = 0.01358486 eigenvalues EBANDS = -578.38683086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34409803 eV energy without entropy = -90.35768289 energy(sigma->0) = -90.34862632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6891869E-02 (-0.4607009E-02) number of electron 50.0000129 magnetization augmentation part 2.0416213 magnetization Broyden mixing: rms(total) = 0.32080E-01 rms(broyden)= 0.32064E-01 rms(prec ) = 0.55850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5619 2.2848 2.2848 0.9446 1.1477 1.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2867.32208670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40046321 PAW double counting = 5802.31262937 -5740.92833640 entropy T*S EENTRO = 0.01357326 eigenvalues EBANDS = -569.97311643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33720616 eV energy without entropy = -90.35077942 energy(sigma->0) = -90.34173058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3721417E-02 (-0.8487187E-03) number of electron 50.0000129 magnetization augmentation part 2.0456346 magnetization Broyden mixing: rms(total) = 0.12142E-01 rms(broyden)= 0.12138E-01 rms(prec ) = 0.32552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 2.6472 1.9805 0.9929 1.2708 1.2181 1.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2868.14397426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32675825 PAW double counting = 5742.45561482 -5681.03397345 entropy T*S EENTRO = 0.01378389 eigenvalues EBANDS = -569.11880436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34092758 eV energy without entropy = -90.35471147 energy(sigma->0) = -90.34552221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2511383E-02 (-0.6360708E-03) number of electron 50.0000129 magnetization augmentation part 2.0484952 magnetization Broyden mixing: rms(total) = 0.13429E-01 rms(broyden)= 0.13421E-01 rms(prec ) = 0.24672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 2.7076 2.5521 0.9486 1.1393 1.1393 1.0813 1.0813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2870.95793749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41963255 PAW double counting = 5749.70373194 -5688.27478696 entropy T*S EENTRO = 0.01387317 eigenvalues EBANDS = -566.40761970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34343896 eV energy without entropy = -90.35731213 energy(sigma->0) = -90.34806335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2669457E-02 (-0.2196337E-03) number of electron 50.0000129 magnetization augmentation part 2.0461496 magnetization Broyden mixing: rms(total) = 0.81394E-02 rms(broyden)= 0.81368E-02 rms(prec ) = 0.15893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6674 3.4321 2.4426 2.1727 0.9502 1.0910 1.0910 1.0799 1.0799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2872.10804547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42026387 PAW double counting = 5734.59513046 -5673.16491475 entropy T*S EENTRO = 0.01395350 eigenvalues EBANDS = -565.26216355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34610842 eV energy without entropy = -90.36006191 energy(sigma->0) = -90.35075958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3970114E-02 (-0.1626962E-03) number of electron 50.0000129 magnetization augmentation part 2.0449065 magnetization Broyden mixing: rms(total) = 0.69959E-02 rms(broyden)= 0.69935E-02 rms(prec ) = 0.10322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7261 4.4840 2.4357 2.4357 1.1507 1.1507 1.0661 0.8901 0.9611 0.9611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2873.80193247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46052898 PAW double counting = 5745.05476226 -5683.62428981 entropy T*S EENTRO = 0.01404587 eigenvalues EBANDS = -563.61286089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35007853 eV energy without entropy = -90.36412441 energy(sigma->0) = -90.35476049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2010324E-02 (-0.3143424E-04) number of electron 50.0000129 magnetization augmentation part 2.0448571 magnetization Broyden mixing: rms(total) = 0.41978E-02 rms(broyden)= 0.41971E-02 rms(prec ) = 0.64462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8004 5.2162 2.6762 2.3232 1.4953 1.0788 1.0788 0.9650 0.9650 1.1029 1.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.13746447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46349134 PAW double counting = 5744.19384116 -5682.76405058 entropy T*S EENTRO = 0.01410641 eigenvalues EBANDS = -563.28168024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35208886 eV energy without entropy = -90.36619526 energy(sigma->0) = -90.35679099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2170942E-02 (-0.1221705E-03) number of electron 50.0000129 magnetization augmentation part 2.0471963 magnetization Broyden mixing: rms(total) = 0.52788E-02 rms(broyden)= 0.52741E-02 rms(prec ) = 0.69022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8610 6.1253 2.9048 2.5321 1.7797 1.0086 1.0086 1.1195 1.1195 1.0040 1.0040 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2873.97679207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44178815 PAW double counting = 5737.91111443 -5676.47701120 entropy T*S EENTRO = 0.01423543 eigenvalues EBANDS = -563.42726206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35425980 eV energy without entropy = -90.36849523 energy(sigma->0) = -90.35900494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4448337E-03 (-0.1625546E-04) number of electron 50.0000129 magnetization augmentation part 2.0466358 magnetization Broyden mixing: rms(total) = 0.37739E-02 rms(broyden)= 0.37736E-02 rms(prec ) = 0.47035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7947 6.2882 2.8957 2.3580 2.0342 1.0961 1.0961 0.9379 0.9379 1.0050 1.0050 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.10898277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44665008 PAW double counting = 5741.19677272 -5679.76457089 entropy T*S EENTRO = 0.01423714 eigenvalues EBANDS = -563.29847844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35470463 eV energy without entropy = -90.36894177 energy(sigma->0) = -90.35945035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1910214E-03 (-0.5942959E-05) number of electron 50.0000129 magnetization augmentation part 2.0464954 magnetization Broyden mixing: rms(total) = 0.22953E-02 rms(broyden)= 0.22950E-02 rms(prec ) = 0.30002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9326 7.0719 3.5103 2.5305 2.0859 1.6551 1.0690 1.0690 1.0880 1.0880 0.9262 0.9262 1.0518 1.0518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.06320281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44336093 PAW double counting = 5741.42836295 -5679.99554720 entropy T*S EENTRO = 0.01420688 eigenvalues EBANDS = -563.34174392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35489565 eV energy without entropy = -90.36910254 energy(sigma->0) = -90.35963128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3438909E-03 (-0.1729129E-04) number of electron 50.0000129 magnetization augmentation part 2.0456983 magnetization Broyden mixing: rms(total) = 0.12950E-02 rms(broyden)= 0.12922E-02 rms(prec ) = 0.16443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 7.3321 3.8194 2.5488 2.2453 1.5393 1.0236 1.0236 1.0165 1.0165 1.1394 1.1394 0.9718 0.8700 0.8700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.13010295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44715193 PAW double counting = 5745.56026197 -5684.12847663 entropy T*S EENTRO = 0.01417765 eigenvalues EBANDS = -563.27791904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35523954 eV energy without entropy = -90.36941719 energy(sigma->0) = -90.35996543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.4022985E-04 (-0.2023664E-05) number of electron 50.0000129 magnetization augmentation part 2.0457579 magnetization Broyden mixing: rms(total) = 0.10318E-02 rms(broyden)= 0.10317E-02 rms(prec ) = 0.12666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 7.4446 3.8016 2.5735 2.3474 1.7920 1.1045 1.1045 1.0316 1.0316 1.1223 1.1223 0.9219 0.9219 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.10134807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44542438 PAW double counting = 5744.46064690 -5683.02857827 entropy T*S EENTRO = 0.01419776 eigenvalues EBANDS = -563.30529001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35527977 eV energy without entropy = -90.36947754 energy(sigma->0) = -90.36001236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.4246110E-04 (-0.1205816E-05) number of electron 50.0000129 magnetization augmentation part 2.0457704 magnetization Broyden mixing: rms(total) = 0.65967E-03 rms(broyden)= 0.65946E-03 rms(prec ) = 0.80759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9111 7.7856 3.9846 2.5636 2.5636 2.1487 1.1696 1.1696 1.0242 1.0242 1.1689 1.1689 1.2122 0.9418 0.9418 0.9189 0.7921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.10220785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44599436 PAW double counting = 5743.98709343 -5682.55515422 entropy T*S EENTRO = 0.01421589 eigenvalues EBANDS = -563.30493137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35532223 eV energy without entropy = -90.36953813 energy(sigma->0) = -90.36006087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2036129E-04 (-0.5174215E-06) number of electron 50.0000129 magnetization augmentation part 2.0457821 magnetization Broyden mixing: rms(total) = 0.37851E-03 rms(broyden)= 0.37842E-03 rms(prec ) = 0.47766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9274 7.9543 4.5182 2.6989 2.4796 1.9361 1.9361 1.1498 1.1498 1.0702 1.0702 1.1307 1.1307 0.9613 0.9613 0.8882 0.8650 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.10014050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44616184 PAW double counting = 5743.36826303 -5681.93634163 entropy T*S EENTRO = 0.01421858 eigenvalues EBANDS = -563.30717144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35534260 eV energy without entropy = -90.36956118 energy(sigma->0) = -90.36008212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.3961844E-05 (-0.5304923E-06) number of electron 50.0000129 magnetization augmentation part 2.0457821 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.52451633 -Hartree energ DENC = -2874.08922743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44544164 PAW double counting = 5742.90446788 -5681.47231703 entropy T*S EENTRO = 0.01421704 eigenvalues EBANDS = -563.31759618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35534656 eV energy without entropy = -90.36956360 energy(sigma->0) = -90.36008557 -------------------------------------------------------------------------------------------------------- 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 -79.6954 2 -79.7625 3 -79.6098 4 -79.5893 5 -93.0555 6 -93.1428 7 -92.9495 8 -92.8607 9 -39.5389 10 -39.5251 11 -39.7082 12 -39.6600 13 -39.6466 14 -39.5392 15 -39.8094 16 -39.9040 17 -39.7955 18 -43.9841 E-fermi : -5.6912 XC(G=0): -2.6393 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1973 2.00000 2 -24.0243 2.00000 3 -23.6700 2.00000 4 -23.3211 2.00000 5 -14.1039 2.00000 6 -13.4747 2.00000 7 -12.5937 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0.363E+02 0.202E+01 -.183E+02 -.116E-02 -.108E-02 -.139E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70828 2.59596 4.89713 0.200617 0.184382 0.003426 5.87868 5.02580 5.18044 -0.021908 0.066487 0.027486 2.59837 3.65749 6.23786 -0.006765 0.296670 0.211179 1.71438 6.01898 5.27059 -0.189410 0.121746 0.111237 3.24581 2.31474 5.58652 -0.015020 -0.255444 -0.053422 6.09083 3.46213 4.71739 -0.049581 -0.126858 0.070242 2.35905 5.25318 6.58193 0.105608 -0.296840 -0.196286 5.75261 6.55246 4.56277 0.072628 0.117333 0.050288 3.40141 1.30631 6.67831 0.012915 0.053578 -0.092822 2.37175 1.81604 4.48657 -0.033125 0.014339 0.087454 6.47695 3.40856 3.28365 -0.019425 0.011161 -0.087542 7.14816 2.88490 5.57996 0.034789 -0.053375 0.072218 1.35657 5.34165 7.66184 -0.145653 0.033509 0.021746 3.64986 5.87595 6.99370 -0.000586 -0.072292 -0.029928 5.18872 7.48659 5.57836 0.007639 -0.110709 0.060015 4.82557 6.52019 3.39668 -0.064040 0.025955 -0.140596 7.08893 7.06410 4.14647 0.011365 -0.041001 -0.065661 2.24493 6.14014 4.47043 0.099953 0.031359 -0.049033 ----------------------------------------------------------------------------------- total drift: 0.002472 0.006430 0.019467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3553465581 eV energy without entropy= -90.3695635973 energy(sigma->0) = -90.36008557 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.979 0.004 4.217 2 1.236 2.968 0.005 4.209 3 1.232 2.985 0.004 4.221 4 1.243 2.951 0.010 4.204 5 0.670 0.957 0.315 1.942 6 0.671 0.959 0.308 1.938 7 0.674 0.960 0.300 1.934 8 0.688 0.981 0.202 1.872 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.537 User time (sec): 160.697 System time (sec): 0.840 Elapsed time (sec): 161.736 Maximum memory used (kb): 892692. Average memory used (kb): N/A Minor page faults: 186225 Major page faults: 0 Voluntary context switches: 3823