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 02:43:59 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 0.467 0.246 0.475- 6 1.64 5 1.64 2 0.554 0.476 0.362- 6 1.64 8 1.64 3 0.330 0.379 0.663- 5 1.64 7 1.65 4 0.268 0.644 0.624- 18 0.97 7 1.65 5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.429- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.261 0.514 0.727- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.322 0.126 0.643- 5 1.49 10 0.212 0.260 0.468- 5 1.49 11 0.670 0.254 0.326- 6 1.49 12 0.683 0.360 0.549- 6 1.49 13 0.116 0.492 0.749- 7 1.49 14 0.335 0.542 0.853- 7 1.49 15 0.392 0.673 0.336- 8 1.49 16 0.626 0.705 0.274- 8 1.49 17 0.563 0.689 0.508- 8 1.50 18 0.352 0.691 0.613- 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) 0.467020220 0.246110500 0.474705660 0.554091420 0.475942350 0.361964790 0.329553370 0.379080020 0.663007990 0.267857670 0.643800330 0.624348610 0.327801490 0.250056330 0.561947490 0.598572520 0.333064420 0.429154060 0.260874380 0.514322540 0.726982510 0.533209270 0.638814260 0.369729820 0.321674890 0.125717940 0.643243450 0.212468730 0.259807200 0.468208000 0.669847410 0.253630970 0.325821110 0.683311090 0.360168980 0.548796450 0.115631390 0.491640070 0.748752940 0.335241270 0.542177890 0.852887290 0.392141600 0.672804050 0.335712730 0.626040680 0.705191440 0.274176780 0.562998770 0.688699560 0.508187450 0.351749910 0.691489100 0.613430840 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) 0.46702022 0.24611050 0.47470566 0.55409142 0.47594235 0.36196479 0.32955337 0.37908002 0.66300799 0.26785767 0.64380033 0.62434861 0.32780149 0.25005633 0.56194749 0.59857252 0.33306442 0.42915406 0.26087438 0.51432254 0.72698251 0.53320927 0.63881426 0.36972982 0.32167489 0.12571794 0.64324345 0.21246873 0.25980720 0.46820800 0.66984741 0.25363097 0.32582111 0.68331109 0.36016898 0.54879645 0.11563139 0.49164007 0.74875294 0.33524127 0.54217789 0.85288729 0.39214160 0.67280405 0.33571273 0.62604068 0.70519144 0.27417678 0.56299877 0.68869956 0.50818745 0.35174991 0.69148910 0.61343084 position of ions in cartesian coordinates (Angst): 4.67020220 2.46110500 4.74705660 5.54091420 4.75942350 3.61964790 3.29553370 3.79080020 6.63007990 2.67857670 6.43800330 6.24348610 3.27801490 2.50056330 5.61947490 5.98572520 3.33064420 4.29154060 2.60874380 5.14322540 7.26982510 5.33209270 6.38814260 3.69729820 3.21674890 1.25717940 6.43243450 2.12468730 2.59807200 4.68208000 6.69847410 2.53630970 3.25821110 6.83311090 3.60168980 5.48796450 1.15631390 4.91640070 7.48752940 3.35241270 5.42177890 8.52887290 3.92141600 6.72804050 3.35712730 6.26040680 7.05191440 2.74176780 5.62998770 6.88699560 5.08187450 3.51749910 6.91489100 6.13430840 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 Maximum index for augmentation-charges 4061 (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) : 0.3661530E+03 (-0.1429807E+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 = 859.57355872 -Hartree energ DENC = -2654.11312662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86163639 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00392451 eigenvalues EBANDS = -271.88993976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.15302221 eV energy without entropy = 366.15694673 energy(sigma->0) = 366.15433038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3628267E+03 (-0.3496639E+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 = 859.57355872 -Hartree energ DENC = -2654.11312662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86163639 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00305910 eigenvalues EBANDS = -634.72359942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.32634616 eV energy without entropy = 3.32328706 energy(sigma->0) = 3.32532646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9902761E+02 (-0.9868454E+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 = 859.57355872 -Hartree energ DENC = -2654.11312662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86163639 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02082003 eigenvalues EBANDS = -733.76897115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70126463 eV energy without entropy = -95.72208466 energy(sigma->0) = -95.70820464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4512752E+01 (-0.4502681E+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 = 859.57355872 -Hartree energ DENC = -2654.11312662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86163639 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02779041 eigenvalues EBANDS = -738.28869316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21401627 eV energy without entropy = -100.24180668 energy(sigma->0) = -100.22327974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8996376E-01 (-0.8991632E-01) number of electron 49.9999912 magnetization augmentation part 2.6729426 magnetization Broyden mixing: rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01 rms(prec ) = 0.27321E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2654.11312662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86163639 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02732904 eigenvalues EBANDS = -738.37819556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30398003 eV energy without entropy = -100.33130908 energy(sigma->0) = -100.31308972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8622019E+01 (-0.3112912E+01) number of electron 49.9999926 magnetization augmentation part 2.1089960 magnetization Broyden mixing: rms(total) = 0.11664E+01 rms(broyden)= 0.11661E+01 rms(prec ) = 0.12989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2757.07013043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62717907 PAW double counting = 3105.04030233 -3043.45486365 entropy T*S EENTRO = 0.01966963 eigenvalues EBANDS = -632.05282771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68196085 eV energy without entropy = -91.70163048 energy(sigma->0) = -91.68851739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8051252E+00 (-0.1826767E+00) number of electron 49.9999928 magnetization augmentation part 2.0228289 magnetization Broyden mixing: rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00 rms(prec ) = 0.58957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 1.1395 1.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2783.08800829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70774756 PAW double counting = 4725.03780607 -4663.56174299 entropy T*S EENTRO = 0.01785180 eigenvalues EBANDS = -607.19919969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87683564 eV energy without entropy = -90.89468743 energy(sigma->0) = -90.88278623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3781841E+00 (-0.5558315E-01) number of electron 49.9999927 magnetization augmentation part 2.0459394 magnetization Broyden mixing: rms(total) = 0.16721E+00 rms(broyden)= 0.16720E+00 rms(prec ) = 0.22699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2068 1.1008 1.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2798.03788299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94905179 PAW double counting = 5442.79518444 -5381.32153305 entropy T*S EENTRO = 0.01707830 eigenvalues EBANDS = -593.10925999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49865158 eV energy without entropy = -90.51572988 energy(sigma->0) = -90.50434435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8351186E-01 (-0.1356697E-01) number of electron 49.9999927 magnetization augmentation part 2.0490395 magnetization Broyden mixing: rms(total) = 0.42489E-01 rms(broyden)= 0.42466E-01 rms(prec ) = 0.84014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 2.3760 1.1071 1.1071 1.5047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2813.98002064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97885880 PAW double counting = 5751.44885477 -5690.03153484 entropy T*S EENTRO = 0.01669092 eigenvalues EBANDS = -578.05669865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41513973 eV energy without entropy = -90.43183064 energy(sigma->0) = -90.42070337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5000806E-02 (-0.4530863E-02) number of electron 49.9999927 magnetization augmentation part 2.0381614 magnetization Broyden mixing: rms(total) = 0.31453E-01 rms(broyden)= 0.31440E-01 rms(prec ) = 0.53265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 2.2938 2.2938 0.9134 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2822.65901084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34462203 PAW double counting = 5786.66007350 -5725.25690681 entropy T*S EENTRO = 0.01636448 eigenvalues EBANDS = -569.72399120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41013892 eV energy without entropy = -90.42650340 energy(sigma->0) = -90.41559375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3940776E-02 (-0.6612394E-03) number of electron 49.9999927 magnetization augmentation part 2.0404733 magnetization Broyden mixing: rms(total) = 0.13629E-01 rms(broyden)= 0.13627E-01 rms(prec ) = 0.31713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5517 2.6802 1.9378 1.0265 1.1881 1.2387 1.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2823.62927677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29445524 PAW double counting = 5734.04513659 -5672.60928760 entropy T*S EENTRO = 0.01620778 eigenvalues EBANDS = -568.74002485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41407970 eV energy without entropy = -90.43028748 energy(sigma->0) = -90.41948229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3606367E-02 (-0.6920736E-03) number of electron 49.9999927 magnetization augmentation part 2.0449873 magnetization Broyden mixing: rms(total) = 0.12943E-01 rms(broyden)= 0.12932E-01 rms(prec ) = 0.22831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.6583 2.5594 0.9510 1.1231 1.1231 1.0993 1.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2825.98744015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36349785 PAW double counting = 5732.28210954 -5670.83313071 entropy T*S EENTRO = 0.01601897 eigenvalues EBANDS = -566.46745149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41768606 eV energy without entropy = -90.43370503 energy(sigma->0) = -90.42302572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2580279E-02 (-0.1507478E-03) number of electron 49.9999927 magnetization augmentation part 2.0435884 magnetization Broyden mixing: rms(total) = 0.74146E-02 rms(broyden)= 0.74134E-02 rms(prec ) = 0.14407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 3.3439 2.5386 2.0424 0.9285 1.0897 1.0897 1.0930 1.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2826.86686779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35292078 PAW double counting = 5714.55745443 -5653.10685931 entropy T*S EENTRO = 0.01601856 eigenvalues EBANDS = -565.58164293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42026634 eV energy without entropy = -90.43628490 energy(sigma->0) = -90.42560586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2967467E-02 (-0.1355046E-03) number of electron 49.9999927 magnetization augmentation part 2.0422279 magnetization Broyden mixing: rms(total) = 0.58831E-02 rms(broyden)= 0.58797E-02 rms(prec ) = 0.92248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 4.3964 2.4885 2.3538 1.1426 1.1426 1.0677 0.8978 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.27349303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38658754 PAW double counting = 5723.97223438 -5662.52225510 entropy T*S EENTRO = 0.01594419 eigenvalues EBANDS = -564.21096171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42323381 eV energy without entropy = -90.43917800 energy(sigma->0) = -90.42854854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1977664E-02 (-0.3727125E-04) number of electron 49.9999927 magnetization augmentation part 2.0411427 magnetization Broyden mixing: rms(total) = 0.46922E-02 rms(broyden)= 0.46909E-02 rms(prec ) = 0.68339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 5.1016 2.6430 2.3797 1.0756 1.0756 1.4081 1.0699 1.0699 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.80127497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40115041 PAW double counting = 5728.83748958 -5667.39049915 entropy T*S EENTRO = 0.01588657 eigenvalues EBANDS = -563.69667382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42521147 eV energy without entropy = -90.44109804 energy(sigma->0) = -90.43050700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1366144E-02 (-0.7984618E-04) number of electron 49.9999927 magnetization augmentation part 2.0431125 magnetization Broyden mixing: rms(total) = 0.34886E-02 rms(broyden)= 0.34841E-02 rms(prec ) = 0.48648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8793 5.9887 3.0316 2.5964 1.8212 1.0218 1.0218 1.1413 1.1413 1.0916 0.9512 0.8656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.73392082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38692458 PAW double counting = 5723.33328940 -5661.88174514 entropy T*S EENTRO = 0.01586938 eigenvalues EBANDS = -563.75570494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42657762 eV energy without entropy = -90.44244700 energy(sigma->0) = -90.43186741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.7701863E-03 (-0.1443999E-04) number of electron 49.9999927 magnetization augmentation part 2.0431398 magnetization Broyden mixing: rms(total) = 0.24183E-02 rms(broyden)= 0.24179E-02 rms(prec ) = 0.30619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8681 6.4977 3.0677 2.4522 2.1730 1.0252 1.0252 1.1367 1.1367 1.0089 1.0089 0.8730 1.0123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.78595219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38561025 PAW double counting = 5724.91234748 -5663.46100615 entropy T*S EENTRO = 0.01588523 eigenvalues EBANDS = -563.70294233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42734780 eV energy without entropy = -90.44323303 energy(sigma->0) = -90.43264288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2194080E-03 (-0.6791496E-05) number of electron 49.9999927 magnetization augmentation part 2.0429721 magnetization Broyden mixing: rms(total) = 0.11639E-02 rms(broyden)= 0.11631E-02 rms(prec ) = 0.15434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9413 6.8481 3.4255 2.5216 2.5216 1.6839 1.0436 1.0436 1.1562 1.1562 1.0353 1.0353 0.8831 0.8831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.74145638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38273131 PAW double counting = 5724.88683590 -5663.43516465 entropy T*S EENTRO = 0.01587822 eigenvalues EBANDS = -563.74510154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42756721 eV energy without entropy = -90.44344544 energy(sigma->0) = -90.43285995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1956978E-03 (-0.5139970E-05) number of electron 49.9999927 magnetization augmentation part 2.0424495 magnetization Broyden mixing: rms(total) = 0.67537E-03 rms(broyden)= 0.67439E-03 rms(prec ) = 0.86906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9333 7.2671 4.0610 2.6546 2.2623 1.7059 1.0245 1.0245 1.1080 1.1080 1.0902 1.0902 0.9761 0.8465 0.8465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.77440101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38512330 PAW double counting = 5727.22930653 -5665.77837344 entropy T*S EENTRO = 0.01586832 eigenvalues EBANDS = -563.71399652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42776291 eV energy without entropy = -90.44363123 energy(sigma->0) = -90.43305235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1823571E-04 (-0.3991405E-06) number of electron 49.9999927 magnetization augmentation part 2.0424447 magnetization Broyden mixing: rms(total) = 0.67359E-03 rms(broyden)= 0.67350E-03 rms(prec ) = 0.83048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9260 7.4420 4.0880 2.6018 2.1083 2.1083 1.0720 1.0720 1.1822 1.1822 1.1823 1.1823 0.9934 0.9031 0.9031 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.77333369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38506950 PAW double counting = 5727.11861246 -5665.66772467 entropy T*S EENTRO = 0.01587364 eigenvalues EBANDS = -563.71498829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42778115 eV energy without entropy = -90.44365478 energy(sigma->0) = -90.43307236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3906455E-04 (-0.6800406E-06) number of electron 49.9999927 magnetization augmentation part 2.0424929 magnetization Broyden mixing: rms(total) = 0.49757E-03 rms(broyden)= 0.49746E-03 rms(prec ) = 0.63356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9655 7.6591 4.5722 2.7429 2.7429 2.1524 1.4959 1.0333 1.0333 1.1060 1.1060 1.1129 1.1129 0.9222 0.9222 0.8927 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.76810888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38511263 PAW double counting = 5726.17523999 -5664.72443067 entropy T*S EENTRO = 0.01587890 eigenvalues EBANDS = -563.72022210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42782021 eV energy without entropy = -90.44369911 energy(sigma->0) = -90.43311318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1349480E-04 (-0.4081193E-06) number of electron 49.9999927 magnetization augmentation part 2.0425532 magnetization Broyden mixing: rms(total) = 0.24137E-03 rms(broyden)= 0.24124E-03 rms(prec ) = 0.30252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9261 7.7162 4.6755 2.7499 2.7499 2.1091 1.7049 1.0784 1.0784 1.0682 1.0682 1.1182 1.1182 0.9765 0.9765 0.8913 0.8913 0.7730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.75638765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38448446 PAW double counting = 5725.68214790 -5664.23120265 entropy T*S EENTRO = 0.01587429 eigenvalues EBANDS = -563.73145996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42783371 eV energy without entropy = -90.44370799 energy(sigma->0) = -90.43312513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1881722E-05 (-0.3063533E-06) number of electron 49.9999927 magnetization augmentation part 2.0425532 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.57355872 -Hartree energ DENC = -2828.75257070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38420018 PAW double counting = 5725.73048171 -5664.27945247 entropy T*S EENTRO = 0.01587066 eigenvalues EBANDS = -563.73507487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42783559 eV energy without entropy = -90.44370624 energy(sigma->0) = -90.43312581 -------------------------------------------------------------------------------------------------------- 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 -79.6634 2 -79.7298 3 -79.6769 4 -79.6155 5 -93.1146 6 -93.1129 7 -92.9847 8 -92.8648 9 -39.6545 10 -39.6476 11 -39.6566 12 -39.6324 13 -39.6285 14 -39.6009 15 -39.7630 16 -39.7941 17 -39.9032 18 -43.9124 E-fermi : -5.7956 XC(G=0): -2.6546 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2052 2.00000 2 -24.0069 2.00000 3 -23.6814 2.00000 4 -23.3422 2.00000 5 -14.0971 2.00000 6 -13.4457 2.00000 7 -12.6272 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0.187E+02 0.119E+02 0.255E+02 -.188E-02 0.111E-02 0.136E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67020 2.46111 4.74706 -0.046443 -0.010150 0.002662 5.54091 4.75942 3.61965 0.005803 -0.015378 -0.024153 3.29553 3.79080 6.63008 -0.021571 0.051141 0.047152 2.67858 6.43800 6.24349 -0.029749 -0.030472 0.025254 3.27801 2.50056 5.61947 0.036665 -0.019526 -0.029015 5.98573 3.33064 4.29154 -0.000534 0.011005 -0.005371 2.60874 5.14323 7.26983 0.009565 0.044161 -0.022680 5.33209 6.38814 3.69730 -0.011160 0.012445 -0.014740 3.21675 1.25718 6.43243 0.003508 -0.010266 -0.005508 2.12469 2.59807 4.68208 -0.003603 0.001448 -0.004469 6.69847 2.53631 3.25821 -0.005443 0.011567 0.023317 6.83311 3.60169 5.48796 0.014611 -0.001746 -0.008082 1.15631 4.91640 7.48753 0.014140 -0.007896 -0.000734 3.35241 5.42178 8.52887 -0.007515 0.002743 0.015710 3.92142 6.72804 3.35713 0.020725 -0.011334 -0.010265 6.26041 7.05191 2.74177 0.026924 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2.945 0.010 4.200 5 0.671 0.958 0.308 1.936 6 0.671 0.957 0.308 1.936 7 0.674 0.960 0.300 1.934 8 0.686 0.978 0.206 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.931 User time (sec): 161.027 System time (sec): 0.904 Elapsed time (sec): 162.114 Maximum memory used (kb): 894488. Average memory used (kb): N/A Minor page faults: 133134 Major page faults: 0 Voluntary context switches: 2636