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 04:13:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.465 0.253 0.477- 5 1.64 6 1.64 2 0.556 0.476 0.354- 6 1.64 8 1.65 3 0.325 0.377 0.671- 5 1.64 7 1.65 4 0.267 0.642 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.537 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.326 0.125 0.644- 5 1.49 10 0.211 0.260 0.474- 5 1.49 11 0.667 0.251 0.327- 6 1.48 12 0.684 0.366 0.545- 6 1.49 13 0.111 0.494 0.751- 7 1.48 14 0.328 0.540 0.860- 7 1.49 15 0.399 0.676 0.322- 8 1.49 16 0.637 0.707 0.276- 8 1.49 17 0.558 0.686 0.505- 8 1.50 18 0.355 0.679 0.609- 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) 0.464944340 0.253221130 0.476720850 0.556428550 0.476450250 0.353818400 0.325260760 0.377091470 0.670635250 0.267230570 0.642071070 0.628636740 0.327461510 0.251219320 0.566046570 0.597845700 0.335649310 0.427294550 0.256842400 0.513729100 0.732273470 0.537484040 0.639622940 0.363467410 0.325882470 0.124562140 0.643892720 0.210925780 0.259860590 0.473697810 0.667212820 0.251234740 0.327237750 0.684101540 0.366369040 0.544826940 0.111083620 0.493702010 0.750510990 0.327978290 0.540113960 0.860319090 0.399035820 0.675568940 0.322006160 0.637179420 0.707212290 0.276044860 0.558083390 0.685926310 0.504705800 0.355104950 0.678913250 0.608922550 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) 0.46494434 0.25322113 0.47672085 0.55642855 0.47645025 0.35381840 0.32526076 0.37709147 0.67063525 0.26723057 0.64207107 0.62863674 0.32746151 0.25121932 0.56604657 0.59784570 0.33564931 0.42729455 0.25684240 0.51372910 0.73227347 0.53748404 0.63962294 0.36346741 0.32588247 0.12456214 0.64389272 0.21092578 0.25986059 0.47369781 0.66721282 0.25123474 0.32723775 0.68410154 0.36636904 0.54482694 0.11108362 0.49370201 0.75051099 0.32797829 0.54011396 0.86031909 0.39903582 0.67556894 0.32200616 0.63717942 0.70721229 0.27604486 0.55808339 0.68592631 0.50470580 0.35510495 0.67891325 0.60892255 position of ions in cartesian coordinates (Angst): 4.64944340 2.53221130 4.76720850 5.56428550 4.76450250 3.53818400 3.25260760 3.77091470 6.70635250 2.67230570 6.42071070 6.28636740 3.27461510 2.51219320 5.66046570 5.97845700 3.35649310 4.27294550 2.56842400 5.13729100 7.32273470 5.37484040 6.39622940 3.63467410 3.25882470 1.24562140 6.43892720 2.10925780 2.59860590 4.73697810 6.67212820 2.51234740 3.27237750 6.84101540 3.66369040 5.44826940 1.11083620 4.93702010 7.50510990 3.27978290 5.40113960 8.60319090 3.99035820 6.75568940 3.22006160 6.37179420 7.07212290 2.76044860 5.58083390 6.85926310 5.04705800 3.55104950 6.78913250 6.08922550 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 4066 (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) : 0.3658276E+03 (-0.1429953E+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 = 841.72232098 -Hartree energ DENC = -2636.06531252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86239129 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00120607 eigenvalues EBANDS = -272.41784020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.82758361 eV energy without entropy = 365.82637754 energy(sigma->0) = 365.82718158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626301E+03 (-0.3497432E+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 = 841.72232098 -Hartree energ DENC = -2636.06531252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86239129 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00323988 eigenvalues EBANDS = -635.04992577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.19753185 eV energy without entropy = 3.19429197 energy(sigma->0) = 3.19645189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9879311E+02 (-0.9844387E+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 = 841.72232098 -Hartree energ DENC = -2636.06531252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86239129 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02201208 eigenvalues EBANDS = -733.86180403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59557422 eV energy without entropy = -95.61758630 energy(sigma->0) = -95.60291158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4631708E+01 (-0.4620687E+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 = 841.72232098 -Hartree energ DENC = -2636.06531252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86239129 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02930463 eigenvalues EBANDS = -738.50080483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22728247 eV energy without entropy = -100.25658710 energy(sigma->0) = -100.23705068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9336138E-01 (-0.9330993E-01) number of electron 49.9999898 magnetization augmentation part 2.6718707 magnetization Broyden mixing: rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01 rms(prec ) = 0.27335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2636.06531252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86239129 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02888591 eigenvalues EBANDS = -738.59374750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32064385 eV energy without entropy = -100.34952977 energy(sigma->0) = -100.33027249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8633124E+01 (-0.3098754E+01) number of electron 49.9999914 magnetization augmentation part 2.1084028 magnetization Broyden mixing: rms(total) = 0.11671E+01 rms(broyden)= 0.11668E+01 rms(prec ) = 0.12994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 1.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2738.97329870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63550571 PAW double counting = 3108.33760323 -3046.75178365 entropy T*S EENTRO = 0.02486110 eigenvalues EBANDS = -632.31787945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68751959 eV energy without entropy = -91.71238068 energy(sigma->0) = -91.69580662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8061101E+00 (-0.1830775E+00) number of electron 49.9999916 magnetization augmentation part 2.0218998 magnetization Broyden mixing: rms(total) = 0.48422E+00 rms(broyden)= 0.48415E+00 rms(prec ) = 0.58913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 1.1401 1.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2765.08175522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72802600 PAW double counting = 4735.27423440 -4673.79889989 entropy T*S EENTRO = 0.02261298 eigenvalues EBANDS = -607.38309993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88140950 eV energy without entropy = -90.90402248 energy(sigma->0) = -90.88894716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3758570E+00 (-0.5556315E-01) number of electron 49.9999915 magnetization augmentation part 2.0449057 magnetization Broyden mixing: rms(total) = 0.16649E+00 rms(broyden)= 0.16647E+00 rms(prec ) = 0.22548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.2015 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2779.96997540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97101298 PAW double counting = 5457.98146853 -5396.50804531 entropy T*S EENTRO = 0.01977497 eigenvalues EBANDS = -593.35726041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50555247 eV energy without entropy = -90.52532744 energy(sigma->0) = -90.51214413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8163983E-01 (-0.1321488E-01) number of electron 49.9999915 magnetization augmentation part 2.0483033 magnetization Broyden mixing: rms(total) = 0.42319E-01 rms(broyden)= 0.42296E-01 rms(prec ) = 0.83243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 2.3878 1.1102 1.1102 1.5216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2795.68312058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99062707 PAW double counting = 5763.43078289 -5702.01291332 entropy T*S EENTRO = 0.01856428 eigenvalues EBANDS = -578.52532515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42391264 eV energy without entropy = -90.44247692 energy(sigma->0) = -90.43010073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4588185E-02 (-0.4727013E-02) number of electron 49.9999915 magnetization augmentation part 2.0372022 magnetization Broyden mixing: rms(total) = 0.32306E-01 rms(broyden)= 0.32291E-01 rms(prec ) = 0.53842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 2.2792 2.2792 0.9271 1.1318 1.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2804.33885485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36219561 PAW double counting = 5801.36422718 -5739.96182052 entropy T*S EENTRO = 0.01784694 eigenvalues EBANDS = -570.22039098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41932445 eV energy without entropy = -90.43717140 energy(sigma->0) = -90.42527344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4123345E-02 (-0.8126421E-03) number of electron 49.9999915 magnetization augmentation part 2.0409405 magnetization Broyden mixing: rms(total) = 0.11912E-01 rms(broyden)= 0.11909E-01 rms(prec ) = 0.30428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 2.6571 1.9583 1.0029 1.2422 1.2185 1.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2804.94581995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28952058 PAW double counting = 5743.17306795 -5681.73488407 entropy T*S EENTRO = 0.01754230 eigenvalues EBANDS = -569.58034679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42344780 eV energy without entropy = -90.44099010 energy(sigma->0) = -90.42929523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3278903E-02 (-0.6312442E-03) number of electron 49.9999915 magnetization augmentation part 2.0443931 magnetization Broyden mixing: rms(total) = 0.13000E-01 rms(broyden)= 0.12992E-01 rms(prec ) = 0.22940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 2.6045 2.6045 0.9514 1.1278 1.1278 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2807.46454593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37182871 PAW double counting = 5747.24982107 -5685.80238120 entropy T*S EENTRO = 0.01713189 eigenvalues EBANDS = -567.15605341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42672670 eV energy without entropy = -90.44385859 energy(sigma->0) = -90.43243733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2459413E-02 (-0.1571871E-03) number of electron 49.9999915 magnetization augmentation part 2.0424808 magnetization Broyden mixing: rms(total) = 0.75671E-02 rms(broyden)= 0.75654E-02 rms(prec ) = 0.14561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6330 3.2407 2.5735 1.9331 0.9275 1.0881 1.0881 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2808.42623947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36905275 PAW double counting = 5732.20682978 -5670.75788479 entropy T*S EENTRO = 0.01703463 eigenvalues EBANDS = -566.19545119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42918612 eV energy without entropy = -90.44622074 energy(sigma->0) = -90.43486433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3224769E-02 (-0.1512429E-03) number of electron 49.9999915 magnetization augmentation part 2.0410552 magnetization Broyden mixing: rms(total) = 0.70085E-02 rms(broyden)= 0.70053E-02 rms(prec ) = 0.10213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7027 4.3326 2.4225 2.4225 1.1533 1.1533 1.0502 0.8773 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2809.87010786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40424686 PAW double counting = 5740.99548839 -5679.54650387 entropy T*S EENTRO = 0.01682858 eigenvalues EBANDS = -564.78983516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43241088 eV energy without entropy = -90.44923947 energy(sigma->0) = -90.43802041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1541590E-02 (-0.2957558E-04) number of electron 49.9999915 magnetization augmentation part 2.0402650 magnetization Broyden mixing: rms(total) = 0.55084E-02 rms(broyden)= 0.55075E-02 rms(prec ) = 0.78065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7098 4.7843 2.5002 2.5002 1.0604 1.0604 1.1289 1.1289 1.0867 0.9239 0.9239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.35408805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41765038 PAW double counting = 5743.81547591 -5682.36839204 entropy T*S EENTRO = 0.01672677 eigenvalues EBANDS = -564.31879762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43395247 eV energy without entropy = -90.45067924 energy(sigma->0) = -90.43952806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1367941E-02 (-0.1131238E-03) number of electron 49.9999915 magnetization augmentation part 2.0425365 magnetization Broyden mixing: rms(total) = 0.39811E-02 rms(broyden)= 0.39749E-02 rms(prec ) = 0.55498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8265 5.8293 2.7877 2.6231 1.7441 1.0273 1.0273 1.1059 1.1059 0.9879 0.9879 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.25225639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40205838 PAW double counting = 5737.58331543 -5676.13183529 entropy T*S EENTRO = 0.01673055 eigenvalues EBANDS = -564.41080526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43532041 eV energy without entropy = -90.45205096 energy(sigma->0) = -90.44089726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8210302E-03 (-0.1507384E-04) number of electron 49.9999915 magnetization augmentation part 2.0424320 magnetization Broyden mixing: rms(total) = 0.33964E-02 rms(broyden)= 0.33961E-02 rms(prec ) = 0.42390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8489 6.3716 3.0093 2.3043 2.3043 1.0159 1.0159 1.1224 1.1224 1.0297 1.0297 0.9818 0.8796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.31941527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40073613 PAW double counting = 5738.47622984 -5677.02583795 entropy T*S EENTRO = 0.01674559 eigenvalues EBANDS = -564.34207196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43614144 eV energy without entropy = -90.45288704 energy(sigma->0) = -90.44172331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3128341E-03 (-0.6908841E-05) number of electron 49.9999915 magnetization augmentation part 2.0424237 magnetization Broyden mixing: rms(total) = 0.21352E-02 rms(broyden)= 0.21349E-02 rms(prec ) = 0.27203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9529 7.0090 3.5757 2.5457 2.2224 1.8310 1.0606 1.0606 1.1345 1.1345 1.0175 1.0175 0.8896 0.8896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.25939884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39556094 PAW double counting = 5738.60227584 -5677.15096509 entropy T*S EENTRO = 0.01671853 eigenvalues EBANDS = -564.39811784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43645428 eV energy without entropy = -90.45317281 energy(sigma->0) = -90.44202712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2079599E-03 (-0.1228894E-04) number of electron 49.9999915 magnetization augmentation part 2.0415268 magnetization Broyden mixing: rms(total) = 0.10325E-02 rms(broyden)= 0.10301E-02 rms(prec ) = 0.12851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9188 7.2221 4.0131 2.6285 2.1204 1.8021 1.0463 1.0463 1.0994 1.0994 1.1044 1.1044 0.9690 0.8580 0.7496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.34170911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40133088 PAW double counting = 5743.38883163 -5681.93888627 entropy T*S EENTRO = 0.01669900 eigenvalues EBANDS = -564.32040054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43666224 eV energy without entropy = -90.45336124 energy(sigma->0) = -90.44222857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2560524E-04 (-0.1391117E-05) number of electron 49.9999915 magnetization augmentation part 2.0415734 magnetization Broyden mixing: rms(total) = 0.10517E-02 rms(broyden)= 0.10516E-02 rms(prec ) = 0.12720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8869 7.3084 3.9834 2.6324 2.0132 2.0132 1.0907 1.0907 1.1688 1.1688 1.1792 1.1792 0.9804 0.8590 0.8179 0.8179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.32720478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40045896 PAW double counting = 5742.64239353 -5681.19230012 entropy T*S EENTRO = 0.01671131 eigenvalues EBANDS = -564.33421891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43668784 eV energy without entropy = -90.45339915 energy(sigma->0) = -90.44225828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3635493E-04 (-0.8534333E-06) number of electron 49.9999915 magnetization augmentation part 2.0416639 magnetization Broyden mixing: rms(total) = 0.77372E-03 rms(broyden)= 0.77360E-03 rms(prec ) = 0.97754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9071 7.5238 4.2251 2.6175 2.6175 2.0922 1.0884 1.0884 1.1051 1.1051 1.1758 1.1758 1.2083 0.8934 0.8934 0.9090 0.7952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.32069425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40036784 PAW double counting = 5741.39263608 -5679.94262918 entropy T*S EENTRO = 0.01672602 eigenvalues EBANDS = -564.34060289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43672420 eV energy without entropy = -90.45345022 energy(sigma->0) = -90.44229954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1623791E-04 (-0.5670110E-06) number of electron 49.9999915 magnetization augmentation part 2.0416907 magnetization Broyden mixing: rms(total) = 0.35808E-03 rms(broyden)= 0.35794E-03 rms(prec ) = 0.45132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9122 7.6772 4.6119 2.8259 2.6591 2.0867 1.5638 1.1578 1.1578 1.0895 1.0895 1.1212 1.1212 0.9352 0.9352 0.8744 0.8744 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.30761784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39971885 PAW double counting = 5740.75361806 -5679.30345692 entropy T*S EENTRO = 0.01671784 eigenvalues EBANDS = -564.35319259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43674044 eV energy without entropy = -90.45345827 energy(sigma->0) = -90.44231305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3943787E-05 (-0.7752649E-06) number of electron 49.9999915 magnetization augmentation part 2.0416907 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.72232098 -Hartree energ DENC = -2810.29953811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39922109 PAW double counting = 5740.65447311 -5679.20411203 entropy T*S EENTRO = 0.01670905 eigenvalues EBANDS = -564.36096967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43674438 eV energy without entropy = -90.45345343 energy(sigma->0) = -90.44231406 -------------------------------------------------------------------------------------------------------- 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 -79.6978 2 -79.7528 3 -79.6730 4 -79.6034 5 -93.1019 6 -93.1282 7 -92.9651 8 -92.9123 9 -39.6362 10 -39.6259 11 -39.6762 12 -39.6583 13 -39.6177 14 -39.5837 15 -39.8155 16 -39.8665 17 -39.9657 18 -43.8664 E-fermi : -5.8080 XC(G=0): -2.6568 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2087 2.00000 2 -24.0167 2.00000 3 -23.6923 2.00000 4 -23.3583 2.00000 5 -14.1257 2.00000 6 -13.4284 2.00000 7 -12.6466 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0.205E+02 0.833E+01 0.233E+02 -.916E-03 0.186E-02 0.237E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64944 2.53221 4.76721 0.052726 0.012288 -0.023614 5.56429 4.76450 3.53818 -0.000495 0.032264 -0.012681 3.25261 3.77091 6.70635 0.013228 0.092384 0.088770 2.67231 6.42071 6.28637 0.087468 -0.017504 -0.000738 3.27462 2.51219 5.66047 -0.061916 -0.072700 -0.036242 5.97846 3.35649 4.27295 -0.010416 -0.003723 0.003841 2.56842 5.13729 7.32273 0.001440 -0.014991 -0.054610 5.37484 6.39623 3.63467 -0.043281 -0.023575 -0.006926 3.25882 1.24562 6.43893 0.009574 -0.001681 0.003562 2.10926 2.59861 4.73698 -0.010916 0.001179 -0.010948 6.67213 2.51235 3.27238 0.018265 -0.032062 -0.021657 6.84102 3.66369 5.44827 0.002390 -0.001068 0.027561 1.11084 4.93702 7.50511 -0.049149 -0.012002 0.021789 3.27978 5.40114 8.60319 0.011107 0.019582 0.001436 3.99036 6.75569 3.22006 0.005393 0.006148 -0.030889 6.37179 7.07212 2.76045 0.016666 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2.943 0.010 4.199 5 0.671 0.960 0.311 1.941 6 0.671 0.958 0.309 1.938 7 0.675 0.961 0.300 1.935 8 0.687 0.979 0.205 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 161.634 User time (sec): 160.362 System time (sec): 1.272 Elapsed time (sec): 161.795 Maximum memory used (kb): 888136. Average memory used (kb): N/A Minor page faults: 145522 Major page faults: 0 Voluntary context switches: 3829