vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:34:17 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 0.470 0.223 0.483- 5 1.63 6 1.64 2 0.538 0.468 0.405- 6 1.62 8 1.63 3 0.334 0.360 0.667- 5 1.62 7 1.64 4 0.366 0.593 0.556- 7 1.64 8 1.72 5 0.332 0.229 0.571- 9 1.47 10 1.48 3 1.62 1 1.63 6 0.594 0.322 0.442- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.294 0.518 0.684- 14 1.49 13 1.51 3 1.64 4 1.64 8 0.499 0.620 0.451- 17 1.47 16 1.52 2 1.63 4 1.72 9 0.330 0.113 0.661- 5 1.47 10 0.215 0.234 0.480- 5 1.48 11 0.660 0.256 0.326- 6 1.48 12 0.691 0.334 0.553- 6 1.48 13 0.144 0.534 0.686- 7 1.51 14 0.346 0.569 0.815- 7 1.49 15 0.363 0.787 0.425- 18 0.76 16 0.508 0.683 0.312- 8 1.52 17 0.597 0.687 0.538- 8 1.47 18 0.331 0.742 0.477- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469512000 0.222655730 0.482610770 0.537574240 0.468228480 0.404855530 0.333622690 0.359607530 0.666894690 0.365603780 0.593376020 0.556372610 0.332065720 0.228975190 0.570652150 0.594239320 0.321517650 0.441634560 0.294309520 0.518267180 0.684040480 0.498772160 0.620322980 0.450566020 0.329588880 0.112812230 0.660840560 0.214798450 0.234385510 0.480210770 0.660011960 0.256462950 0.326131290 0.691117560 0.333756210 0.552994930 0.144482540 0.534171600 0.686465560 0.345938710 0.569306380 0.814564210 0.362549800 0.786845750 0.424804540 0.507877360 0.682877640 0.312368380 0.597207200 0.686881220 0.537783860 0.330814210 0.742067710 0.477267080 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) 0.46951200 0.22265573 0.48261077 0.53757424 0.46822848 0.40485553 0.33362269 0.35960753 0.66689469 0.36560378 0.59337602 0.55637261 0.33206572 0.22897519 0.57065215 0.59423932 0.32151765 0.44163456 0.29430952 0.51826718 0.68404048 0.49877216 0.62032298 0.45056602 0.32958888 0.11281223 0.66084056 0.21479845 0.23438551 0.48021077 0.66001196 0.25646295 0.32613129 0.69111756 0.33375621 0.55299493 0.14448254 0.53417160 0.68646556 0.34593871 0.56930638 0.81456421 0.36254980 0.78684575 0.42480454 0.50787736 0.68287764 0.31236838 0.59720720 0.68688122 0.53778386 0.33081421 0.74206771 0.47726708 position of ions in cartesian coordinates (Angst): 4.69512000 2.22655730 4.82610770 5.37574240 4.68228480 4.04855530 3.33622690 3.59607530 6.66894690 3.65603780 5.93376020 5.56372610 3.32065720 2.28975190 5.70652150 5.94239320 3.21517650 4.41634560 2.94309520 5.18267180 6.84040480 4.98772160 6.20322980 4.50566020 3.29588880 1.12812230 6.60840560 2.14798450 2.34385510 4.80210770 6.60011960 2.56462950 3.26131290 6.91117560 3.33756210 5.52994930 1.44482540 5.34171600 6.86465560 3.45938710 5.69306380 8.14564210 3.62549800 7.86845750 4.24804540 5.07877360 6.82877640 3.12368380 5.97207200 6.86881220 5.37783860 3.30814210 7.42067710 4.77267080 -------------------------------------------------------------------------------------------------------- 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 4056 (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) : 0.3769846E+03 (-0.1432313E+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 = 1168.60614037 -Hartree energ DENC = -2956.19099407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.72811810 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00414999 eigenvalues EBANDS = -268.87935237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.98458001 eV energy without entropy = 376.98873001 energy(sigma->0) = 376.98596335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3721150E+03 (-0.3588813E+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 = 1168.60614037 -Hartree energ DENC = -2956.19099407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.72811810 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00214771 eigenvalues EBANDS = -641.00061677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.86961332 eV energy without entropy = 4.86746562 energy(sigma->0) = 4.86889742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1005655E+03 (-0.1002368E+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 = 1168.60614037 -Hartree energ DENC = -2956.19099407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.72811810 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01902287 eigenvalues EBANDS = -741.58298839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69588314 eV energy without entropy = -95.71490601 energy(sigma->0) = -95.70222410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4416085E+01 (-0.4405286E+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 = 1168.60614037 -Hartree energ DENC = -2956.19099407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.72811810 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02289869 eigenvalues EBANDS = -746.00294906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11196800 eV energy without entropy = -100.13486668 energy(sigma->0) = -100.11960089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8689027E-01 (-0.8686134E-01) number of electron 49.9999907 magnetization augmentation part 2.7089930 magnetization Broyden mixing: rms(total) = 0.22826E+01 rms(broyden)= 0.22817E+01 rms(prec ) = 0.27861E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -2956.19099407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.72811810 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02240796 eigenvalues EBANDS = -746.08934861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19885827 eV energy without entropy = -100.22126623 energy(sigma->0) = -100.20632759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8726732E+01 (-0.3063072E+01) number of electron 49.9999921 magnetization augmentation part 2.1440847 magnetization Broyden mixing: rms(total) = 0.11893E+01 rms(broyden)= 0.11890E+01 rms(prec ) = 0.13232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 1.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3059.38419359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.47217641 PAW double counting = 3166.43944987 -3104.83891032 entropy T*S EENTRO = 0.03198426 eigenvalues EBANDS = -639.43392406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47212587 eV energy without entropy = -91.50411013 energy(sigma->0) = -91.48278729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8775295E+00 (-0.1730987E+00) number of electron 49.9999923 magnetization augmentation part 2.0549774 magnetization Broyden mixing: rms(total) = 0.48147E+00 rms(broyden)= 0.48138E+00 rms(prec ) = 0.58670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.1025 1.4481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3087.17698543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.64904749 PAW double counting = 4899.10340517 -4837.63992414 entropy T*S EENTRO = 0.03363098 eigenvalues EBANDS = -612.80506202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59459638 eV energy without entropy = -90.62822736 energy(sigma->0) = -90.60580671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3860376E+00 (-0.5058128E-01) number of electron 49.9999923 magnetization augmentation part 2.0714387 magnetization Broyden mixing: rms(total) = 0.16975E+00 rms(broyden)= 0.16974E+00 rms(prec ) = 0.23096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.1701 1.1045 1.1045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3103.89173167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93149615 PAW double counting = 5666.19952587 -5604.74724147 entropy T*S EENTRO = 0.03259407 eigenvalues EBANDS = -596.97449330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20855879 eV energy without entropy = -90.24115286 energy(sigma->0) = -90.21942348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9020227E-01 (-0.1475411E-01) number of electron 49.9999923 magnetization augmentation part 2.0761282 magnetization Broyden mixing: rms(total) = 0.47331E-01 rms(broyden)= 0.47306E-01 rms(prec ) = 0.91975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 2.2549 1.0399 1.2144 1.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3119.93933607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90697737 PAW double counting = 5982.20597373 -5920.80434087 entropy T*S EENTRO = 0.03149745 eigenvalues EBANDS = -581.76041968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11835651 eV energy without entropy = -90.14985396 energy(sigma->0) = -90.12885566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.9743393E-02 (-0.2652549E-02) number of electron 49.9999923 magnetization augmentation part 2.0667952 magnetization Broyden mixing: rms(total) = 0.30278E-01 rms(broyden)= 0.30261E-01 rms(prec ) = 0.61000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.1287 2.1287 0.8956 1.0836 1.0836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3127.07396620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18387330 PAW double counting = 5984.57861366 -5923.18693082 entropy T*S EENTRO = 0.03187390 eigenvalues EBANDS = -574.88336852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10861312 eV energy without entropy = -90.14048702 energy(sigma->0) = -90.11923775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1066123E-02 (-0.8173297E-03) number of electron 49.9999923 magnetization augmentation part 2.0668793 magnetization Broyden mixing: rms(total) = 0.16317E-01 rms(broyden)= 0.16313E-01 rms(prec ) = 0.39756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 2.4886 2.3363 0.9613 0.9613 1.0876 1.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3130.60180055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.25255639 PAW double counting = 5940.14664298 -5878.73064574 entropy T*S EENTRO = 0.03164698 eigenvalues EBANDS = -571.44937087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10967924 eV energy without entropy = -90.14132622 energy(sigma->0) = -90.12022824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.2557833E-02 (-0.3721382E-03) number of electron 49.9999923 magnetization augmentation part 2.0699334 magnetization Broyden mixing: rms(total) = 0.10744E-01 rms(broyden)= 0.10739E-01 rms(prec ) = 0.25347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 2.9198 2.5918 1.5294 1.0337 1.0337 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3133.45832251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.30843624 PAW double counting = 5916.62608809 -5855.19217440 entropy T*S EENTRO = 0.03145419 eigenvalues EBANDS = -568.66901025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11223707 eV energy without entropy = -90.14369127 energy(sigma->0) = -90.12272181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4501069E-02 (-0.1517477E-03) number of electron 49.9999923 magnetization augmentation part 2.0711857 magnetization Broyden mixing: rms(total) = 0.87804E-02 rms(broyden)= 0.87771E-02 rms(prec ) = 0.15219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 3.6656 2.4312 2.2272 0.9459 1.0605 1.0605 0.9885 0.9885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3135.70499387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.32781074 PAW double counting = 5903.05664960 -5841.61294317 entropy T*S EENTRO = 0.03133620 eigenvalues EBANDS = -566.45588921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11673814 eV energy without entropy = -90.14807434 energy(sigma->0) = -90.12718354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3549768E-02 (-0.1041703E-03) number of electron 49.9999923 magnetization augmentation part 2.0691390 magnetization Broyden mixing: rms(total) = 0.35673E-02 rms(broyden)= 0.35643E-02 rms(prec ) = 0.74115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7666 4.7057 2.5470 2.1321 1.4872 0.9185 1.0775 1.0775 0.9769 0.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.18844491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.36563196 PAW double counting = 5921.21247134 -5859.77535292 entropy T*S EENTRO = 0.03120600 eigenvalues EBANDS = -565.00709094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12028791 eV energy without entropy = -90.15149391 energy(sigma->0) = -90.13068991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2922167E-02 (-0.3921034E-04) number of electron 49.9999923 magnetization augmentation part 2.0686941 magnetization Broyden mixing: rms(total) = 0.32557E-02 rms(broyden)= 0.32545E-02 rms(prec ) = 0.52135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8067 5.5395 2.6552 2.3630 1.5925 0.9497 0.9497 1.0089 1.0089 0.9998 0.9998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.38298423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.35364299 PAW double counting = 5920.29565533 -5858.85875341 entropy T*S EENTRO = 0.03121215 eigenvalues EBANDS = -564.80327447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12321008 eV energy without entropy = -90.15442223 energy(sigma->0) = -90.13361413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1209252E-02 (-0.6625109E-05) number of electron 49.9999923 magnetization augmentation part 2.0688962 magnetization Broyden mixing: rms(total) = 0.21871E-02 rms(broyden)= 0.21869E-02 rms(prec ) = 0.33977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8731 6.1915 2.8950 2.3769 1.8425 1.1622 1.1622 0.9624 0.9624 1.0679 1.0679 0.9132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.46020321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.35157229 PAW double counting = 5921.33202873 -5859.89448101 entropy T*S EENTRO = 0.03117567 eigenvalues EBANDS = -564.72580336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12441933 eV energy without entropy = -90.15559500 energy(sigma->0) = -90.13481122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1168462E-02 (-0.2354791E-04) number of electron 49.9999923 magnetization augmentation part 2.0698081 magnetization Broyden mixing: rms(total) = 0.17315E-02 rms(broyden)= 0.17298E-02 rms(prec ) = 0.24500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9014 6.8850 3.2031 2.4828 2.0786 1.1824 0.9142 1.0820 1.0820 0.9582 0.9582 0.9953 0.9953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.35066687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34242778 PAW double counting = 5917.42170333 -5855.98203992 entropy T*S EENTRO = 0.03113574 eigenvalues EBANDS = -564.82943942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12558779 eV energy without entropy = -90.15672353 energy(sigma->0) = -90.13596637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2872381E-03 (-0.2333976E-05) number of electron 49.9999923 magnetization augmentation part 2.0696878 magnetization Broyden mixing: rms(total) = 0.10526E-02 rms(broyden)= 0.10524E-02 rms(prec ) = 0.14412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9679 7.2590 3.6099 2.4987 2.4987 1.5960 1.1169 1.1169 0.9404 0.9404 1.0323 1.0323 0.9706 0.9706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.36478657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34288811 PAW double counting = 5917.84938247 -5856.40997258 entropy T*S EENTRO = 0.03115140 eigenvalues EBANDS = -564.81582943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12587503 eV energy without entropy = -90.15702643 energy(sigma->0) = -90.13625883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2350107E-03 (-0.5516546E-05) number of electron 49.9999923 magnetization augmentation part 2.0694354 magnetization Broyden mixing: rms(total) = 0.80855E-03 rms(broyden)= 0.80775E-03 rms(prec ) = 0.10291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9565 7.3529 4.0795 2.6214 2.3605 1.8699 1.0333 1.0333 1.0966 1.0966 0.9748 0.9748 0.9992 0.9992 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.36009823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34288709 PAW double counting = 5917.58035854 -5856.14080266 entropy T*S EENTRO = 0.03115783 eigenvalues EBANDS = -564.82090417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12611004 eV energy without entropy = -90.15726787 energy(sigma->0) = -90.13649598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4043884E-04 (-0.4865315E-06) number of electron 49.9999923 magnetization augmentation part 2.0693372 magnetization Broyden mixing: rms(total) = 0.34049E-03 rms(broyden)= 0.34031E-03 rms(prec ) = 0.46230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9892 7.7506 4.4741 2.6975 2.5189 1.9407 1.0949 1.0949 1.4065 1.0949 1.0949 0.9740 0.9740 0.9291 0.9291 0.8639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.37239353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34397847 PAW double counting = 5918.38200022 -5856.94287679 entropy T*S EENTRO = 0.03114281 eigenvalues EBANDS = -564.80929322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12615048 eV energy without entropy = -90.15729329 energy(sigma->0) = -90.13653142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.3470443E-04 (-0.8923168E-06) number of electron 49.9999923 magnetization augmentation part 2.0693287 magnetization Broyden mixing: rms(total) = 0.30837E-03 rms(broyden)= 0.30799E-03 rms(prec ) = 0.39172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9677 7.8171 4.7172 2.6610 2.6610 1.8290 1.8290 1.0416 1.0416 1.1154 1.1154 0.9674 0.9674 0.9864 0.9864 0.9069 0.8405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.36828644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34384381 PAW double counting = 5918.37918357 -5856.94013268 entropy T*S EENTRO = 0.03113441 eigenvalues EBANDS = -564.81321942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12618518 eV energy without entropy = -90.15731960 energy(sigma->0) = -90.13656332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1168432E-04 (-0.1998577E-06) number of electron 49.9999923 magnetization augmentation part 2.0693707 magnetization Broyden mixing: rms(total) = 0.22062E-03 rms(broyden)= 0.22059E-03 rms(prec ) = 0.28031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9389 7.8513 4.8848 2.6679 2.6679 2.0654 1.7012 1.0679 1.0679 1.1790 1.1790 0.9635 0.9635 1.0383 1.0383 0.9315 0.9315 0.7628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.35894016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34325368 PAW double counting = 5918.15257059 -5856.71337357 entropy T*S EENTRO = 0.03113913 eigenvalues EBANDS = -564.82213811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12619687 eV energy without entropy = -90.15733600 energy(sigma->0) = -90.13657658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.3824412E-05 (-0.1010279E-06) number of electron 49.9999923 magnetization augmentation part 2.0693707 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1168.60614037 -Hartree energ DENC = -3137.35917515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.34327771 PAW double counting = 5918.18142156 -5856.74221513 entropy T*S EENTRO = 0.03114223 eigenvalues EBANDS = -564.82194348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12620069 eV energy without entropy = -90.15734292 energy(sigma->0) = -90.13658144 -------------------------------------------------------------------------------------------------------- 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 -79.5914 2 -79.7456 3 -79.5263 4 -79.5098 5 -92.9026 6 -93.0174 7 -93.1289 8 -93.4960 9 -39.5096 10 -39.6118 11 -39.6585 12 -39.6828 13 -39.6098 14 -39.6267 15 -40.6670 16 -39.6796 17 -39.8712 18 -41.1794 E-fermi : -5.7148 XC(G=0): -2.5642 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3316 2.00000 2 -23.7949 2.00000 3 -23.6590 2.00000 4 -23.0872 2.00000 5 -14.3756 2.00000 6 -13.0854 2.00000 7 -13.0542 2.00000 8 -11.2671 2.00000 9 -10.6822 2.00000 10 -10.1284 2.00000 11 -9.5555 2.00000 12 -9.2525 2.00000 13 -9.1969 2.00000 14 -9.0141 2.00000 15 -8.4485 2.00000 16 -8.3536 2.00000 17 -8.0105 2.00000 18 -7.4568 2.00000 19 -7.3716 2.00000 20 -7.0399 2.00000 21 -6.8820 2.00000 22 -6.4533 2.00000 23 -6.1060 2.01837 24 -5.9323 2.06398 25 -5.8524 1.91136 26 -0.0234 0.00000 27 0.2426 0.00000 28 0.4872 0.00000 29 0.6744 0.00000 30 0.7580 0.00000 31 1.2918 0.00000 32 1.4002 0.00000 33 1.5501 0.00000 34 1.6384 0.00000 35 1.6860 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3320 2.00000 2 -23.7955 2.00000 3 -23.6595 2.00000 4 -23.0877 2.00000 5 -14.3758 2.00000 6 -13.0857 2.00000 7 -13.0547 2.00000 8 -11.2677 2.00000 9 -10.6823 2.00000 10 -10.1281 2.00000 11 -9.5564 2.00000 12 -9.2536 2.00000 13 -9.1972 2.00000 14 -9.0140 2.00000 15 -8.4490 2.00000 16 -8.3542 2.00000 17 -8.0109 2.00000 18 -7.4577 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-.830E+01 0.150E+02 0.129E+02 0.239E-03 0.408E-03 0.511E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69512 2.22656 4.82611 0.254767 -0.105829 -0.168380 5.37574 4.68228 4.04856 0.302397 0.065234 -0.247997 3.33623 3.59608 6.66895 -0.229849 0.441539 0.702398 3.65604 5.93376 5.56373 0.529085 -0.095892 -0.367372 3.32066 2.28975 5.70652 -0.135455 -0.279609 0.122766 5.94239 3.21518 4.41635 0.112511 -0.745821 0.096639 2.94310 5.18267 6.84040 0.137246 -0.259391 -0.192984 4.98772 6.20323 4.50566 -0.545512 -0.449876 0.395417 3.29589 1.12812 6.60841 -0.047165 -0.342912 0.027475 2.14798 2.34386 4.80211 -0.098939 -0.035244 -0.139006 6.60012 2.56463 3.26131 0.025690 0.096644 -0.192100 6.91118 3.33756 5.52995 0.085770 0.005182 0.228825 1.44483 5.34172 6.86466 0.302959 0.048008 -0.288583 3.45939 5.69306 8.14564 0.135550 -0.050716 -0.156977 3.62550 7.86846 4.24805 -0.217058 0.797076 -0.314771 5.07877 6.82878 3.12368 -0.533068 -0.026353 0.562087 5.97207 6.86881 5.37784 0.218175 0.105048 0.117436 3.30814 7.42068 4.77267 -0.297103 0.832912 -0.184871 ----------------------------------------------------------------------------------- total drift: 0.000526 0.007261 -0.006720 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1262006926 eV energy without entropy= -90.1573429205 energy(sigma->0) = -90.13658144 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.975 0.006 4.219 2 1.237 2.991 0.005 4.233 3 1.235 2.988 0.005 4.228 4 1.235 2.966 0.004 4.205 5 0.676 0.979 0.323 1.979 6 0.674 0.977 0.321 1.972 7 0.668 0.947 0.304 1.920 8 0.667 0.912 0.285 1.864 9 0.155 0.001 0.000 0.156 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.150 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.163 0.001 0.000 0.164 16 0.148 0.001 0.000 0.148 17 0.153 0.001 0.000 0.154 18 0.152 0.002 0.000 0.154 -------------------------------------------------- tot 9.16 15.74 1.25 26.16 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): 161.388 User time (sec): 160.568 System time (sec): 0.820 Elapsed time (sec): 161.502 Maximum memory used (kb): 892312. Average memory used (kb): N/A Minor page faults: 178486 Major page faults: 0 Voluntary context switches: 2016