vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:57:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.265 0.490- 6 1.63 5 1.65 2 0.598 0.503 0.523- 6 1.65 8 1.67 3 0.253 0.366 0.622- 5 1.64 7 1.64 4 0.170 0.602 0.525- 18 0.97 7 1.65 5 0.324 0.233 0.558- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.611 0.346 0.473- 12 1.49 11 1.49 1 1.63 2 1.65 7 0.235 0.526 0.656- 13 1.47 14 1.50 3 1.64 4 1.65 8 0.577 0.656 0.461- 15 1.49 17 1.50 16 1.50 2 1.67 9 0.341 0.136 0.669- 5 1.49 10 0.241 0.179 0.447- 5 1.49 11 0.648 0.344 0.328- 6 1.49 12 0.716 0.283 0.558- 6 1.49 13 0.134 0.540 0.762- 7 1.47 14 0.366 0.582 0.702- 7 1.50 15 0.531 0.753 0.564- 8 1.49 16 0.475 0.649 0.351- 8 1.50 17 0.707 0.706 0.406- 8 1.50 18 0.213 0.605 0.438- 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) 0.470344450 0.264850320 0.489959060 0.598091930 0.502650520 0.523089680 0.253138170 0.366026900 0.621917570 0.169698470 0.601957090 0.524700110 0.323884550 0.233050700 0.557840320 0.611110580 0.346077230 0.473056470 0.234997050 0.525565630 0.655787850 0.577355390 0.655672160 0.460661340 0.340915060 0.135728070 0.668877330 0.241249690 0.179308470 0.446549190 0.647569380 0.343894650 0.328433250 0.715730170 0.282827320 0.557736500 0.133911520 0.539981650 0.761556290 0.365812770 0.582453610 0.702394270 0.531191030 0.752986060 0.563642410 0.475129840 0.648873020 0.351354600 0.707309940 0.705697230 0.405744500 0.212646060 0.604917490 0.437757460 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) 0.47034445 0.26485032 0.48995906 0.59809193 0.50265052 0.52308968 0.25313817 0.36602690 0.62191757 0.16969847 0.60195709 0.52470011 0.32388455 0.23305070 0.55784032 0.61111058 0.34607723 0.47305647 0.23499705 0.52556563 0.65578785 0.57735539 0.65567216 0.46066134 0.34091506 0.13572807 0.66887733 0.24124969 0.17930847 0.44654919 0.64756938 0.34389465 0.32843325 0.71573017 0.28282732 0.55773650 0.13391152 0.53998165 0.76155629 0.36581277 0.58245361 0.70239427 0.53119103 0.75298606 0.56364241 0.47512984 0.64887302 0.35135460 0.70730994 0.70569723 0.40574450 0.21264606 0.60491749 0.43775746 position of ions in cartesian coordinates (Angst): 4.70344450 2.64850320 4.89959060 5.98091930 5.02650520 5.23089680 2.53138170 3.66026900 6.21917570 1.69698470 6.01957090 5.24700110 3.23884550 2.33050700 5.57840320 6.11110580 3.46077230 4.73056470 2.34997050 5.25565630 6.55787850 5.77355390 6.55672160 4.60661340 3.40915060 1.35728070 6.68877330 2.41249690 1.79308470 4.46549190 6.47569380 3.43894650 3.28433250 7.15730170 2.82827320 5.57736500 1.33911520 5.39981650 7.61556290 3.65812770 5.82453610 7.02394270 5.31191030 7.52986060 5.63642410 4.75129840 6.48873020 3.51354600 7.07309940 7.05697230 4.05744500 2.12646060 6.04917490 4.37757460 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1342 Maximum index for augmentation-charges 4065 (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) : 0.3672340E+03 (-0.1430385E+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 = 891.54390353 -Hartree energ DENC = -2686.81579110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83097398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00207626 eigenvalues EBANDS = -270.04784124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.23398691 eV energy without entropy = 367.23606316 energy(sigma->0) = 367.23467899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3627635E+03 (-0.3491403E+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 = 891.54390353 -Hartree energ DENC = -2686.81579110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83097398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145302 eigenvalues EBANDS = -632.81486093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.47049649 eV energy without entropy = 4.46904348 energy(sigma->0) = 4.47001215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9982509E+02 (-0.9947448E+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 = 891.54390353 -Hartree energ DENC = -2686.81579110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83097398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01800146 eigenvalues EBANDS = -732.65649480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.35458894 eV energy without entropy = -95.37259040 energy(sigma->0) = -95.36058943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4797746E+01 (-0.4786470E+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 = 891.54390353 -Hartree energ DENC = -2686.81579110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83097398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02233079 eigenvalues EBANDS = -737.45856968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15233448 eV energy without entropy = -100.17466527 energy(sigma->0) = -100.15977808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9375820E-01 (-0.9371214E-01) number of electron 49.9999990 magnetization augmentation part 2.6749335 magnetization Broyden mixing: rms(total) = 0.22175E+01 rms(broyden)= 0.22163E+01 rms(prec ) = 0.27293E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2686.81579110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83097398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02198137 eigenvalues EBANDS = -737.55197845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24609268 eV energy without entropy = -100.26807404 energy(sigma->0) = -100.25341980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8642693E+01 (-0.3113774E+01) number of electron 49.9999990 magnetization augmentation part 2.1088489 magnetization Broyden mixing: rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01 rms(prec ) = 0.13009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2789.60378998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59713078 PAW double counting = 3096.93076880 -3035.34539520 entropy T*S EENTRO = 0.02500787 eigenvalues EBANDS = -631.38617680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60339980 eV energy without entropy = -91.62840767 energy(sigma->0) = -91.61173576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8222030E+00 (-0.1760845E+00) number of electron 49.9999989 magnetization augmentation part 2.0247906 magnetization Broyden mixing: rms(total) = 0.48258E+00 rms(broyden)= 0.48251E+00 rms(prec ) = 0.58887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 1.1332 1.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2815.31064005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66327668 PAW double counting = 4700.17681817 -4638.69392847 entropy T*S EENTRO = 0.02379756 eigenvalues EBANDS = -606.81957541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78119677 eV energy without entropy = -90.80499434 energy(sigma->0) = -90.78912930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3780651E+00 (-0.5498466E-01) number of electron 49.9999990 magnetization augmentation part 2.0462733 magnetization Broyden mixing: rms(total) = 0.16692E+00 rms(broyden)= 0.16691E+00 rms(prec ) = 0.22885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.1914 1.1017 1.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2830.49237658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90998589 PAW double counting = 5417.91411719 -5356.43923820 entropy T*S EENTRO = 0.02451731 eigenvalues EBANDS = -592.49919198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40313165 eV energy without entropy = -90.42764896 energy(sigma->0) = -90.41130409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8826303E-01 (-0.1274325E-01) number of electron 49.9999990 magnetization augmentation part 2.0492508 magnetization Broyden mixing: rms(total) = 0.43482E-01 rms(broyden)= 0.43457E-01 rms(prec ) = 0.88778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 2.3905 1.1054 1.1054 1.4677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2846.27545202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91878229 PAW double counting = 5715.03776559 -5653.62049549 entropy T*S EENTRO = 0.02629667 eigenvalues EBANDS = -577.58082039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31486863 eV energy without entropy = -90.34116530 energy(sigma->0) = -90.32363418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8648982E-02 (-0.4247238E-02) number of electron 49.9999990 magnetization augmentation part 2.0396353 magnetization Broyden mixing: rms(total) = 0.32279E-01 rms(broyden)= 0.32261E-01 rms(prec ) = 0.57361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.1481 2.1481 1.0955 1.0955 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2854.73550606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27814988 PAW double counting = 5753.43415421 -5692.03165487 entropy T*S EENTRO = 0.02492340 eigenvalues EBANDS = -569.45534092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30621964 eV energy without entropy = -90.33114304 energy(sigma->0) = -90.31452744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2470614E-02 (-0.4797676E-03) number of electron 49.9999990 magnetization augmentation part 2.0405987 magnetization Broyden mixing: rms(total) = 0.15705E-01 rms(broyden)= 0.15701E-01 rms(prec ) = 0.38572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 2.3439 2.3439 1.1658 1.1658 0.9397 0.9397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2855.63224558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24215958 PAW double counting = 5713.21924285 -5651.79237837 entropy T*S EENTRO = 0.02553264 eigenvalues EBANDS = -568.55005610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30869026 eV energy without entropy = -90.33422289 energy(sigma->0) = -90.31720114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3510133E-02 (-0.9171276E-03) number of electron 49.9999990 magnetization augmentation part 2.0472467 magnetization Broyden mixing: rms(total) = 0.16139E-01 rms(broyden)= 0.16127E-01 rms(prec ) = 0.28753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 2.6298 2.4133 1.0926 1.0926 1.0279 1.0279 0.7050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2857.88562368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27323493 PAW double counting = 5691.60254565 -5630.15306159 entropy T*S EENTRO = 0.02502958 eigenvalues EBANDS = -566.35338000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31220039 eV energy without entropy = -90.33722997 energy(sigma->0) = -90.32054358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1653294E-02 (-0.1634951E-03) number of electron 49.9999990 magnetization augmentation part 2.0448134 magnetization Broyden mixing: rms(total) = 0.93245E-02 rms(broyden)= 0.93235E-02 rms(prec ) = 0.19138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 3.2475 2.5583 1.5955 1.0667 1.0667 1.0235 1.0235 0.7580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2859.43304331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31831576 PAW double counting = 5694.58915359 -5633.14281393 entropy T*S EENTRO = 0.02515451 eigenvalues EBANDS = -564.84967503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31385369 eV energy without entropy = -90.33900820 energy(sigma->0) = -90.32223852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4748131E-02 (-0.3039019E-03) number of electron 49.9999990 magnetization augmentation part 2.0420202 magnetization Broyden mixing: rms(total) = 0.77347E-02 rms(broyden)= 0.77272E-02 rms(prec ) = 0.12181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6025 4.0142 2.5913 2.0862 1.1083 1.1083 0.8788 0.8788 0.9255 0.8314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.23045974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34556048 PAW double counting = 5696.98604957 -5635.53716185 entropy T*S EENTRO = 0.02533612 eigenvalues EBANDS = -563.08698112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31860182 eV energy without entropy = -90.34393793 energy(sigma->0) = -90.32704719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.2242435E-02 (-0.3761826E-04) number of electron 49.9999990 magnetization augmentation part 2.0418948 magnetization Broyden mixing: rms(total) = 0.63774E-02 rms(broyden)= 0.63766E-02 rms(prec ) = 0.92278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6864 4.7617 2.4820 2.4820 1.0380 1.0380 1.1830 1.1830 1.0662 0.8148 0.8148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.74410735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35328391 PAW double counting = 5697.39199743 -5635.94429686 entropy T*S EENTRO = 0.02517400 eigenvalues EBANDS = -562.58195012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32084425 eV energy without entropy = -90.34601825 energy(sigma->0) = -90.32923558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2389063E-02 (-0.1113812E-03) number of electron 49.9999990 magnetization augmentation part 2.0432613 magnetization Broyden mixing: rms(total) = 0.31139E-02 rms(broyden)= 0.31075E-02 rms(prec ) = 0.47468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7905 5.9971 2.7935 2.3278 1.7409 1.0316 1.0316 1.1015 1.1015 0.8954 0.8374 0.8374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.92787443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34788503 PAW double counting = 5693.88600657 -5632.43778996 entropy T*S EENTRO = 0.02509938 eigenvalues EBANDS = -562.39561463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32323331 eV energy without entropy = -90.34833270 energy(sigma->0) = -90.33159978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.8436751E-03 (-0.1552669E-04) number of electron 49.9999990 magnetization augmentation part 2.0435919 magnetization Broyden mixing: rms(total) = 0.28212E-02 rms(broyden)= 0.28209E-02 rms(prec ) = 0.38104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8068 6.2671 2.8698 2.5669 1.7510 1.0771 1.0771 1.1446 1.1446 1.1695 0.9306 0.8417 0.8417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.82837150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33626563 PAW double counting = 5690.75797897 -5629.30861406 entropy T*S EENTRO = 0.02511253 eigenvalues EBANDS = -562.48550328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32407699 eV energy without entropy = -90.34918952 energy(sigma->0) = -90.33244783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.5809374E-03 (-0.1093102E-04) number of electron 49.9999990 magnetization augmentation part 2.0437566 magnetization Broyden mixing: rms(total) = 0.16594E-02 rms(broyden)= 0.16586E-02 rms(prec ) = 0.22156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8710 6.9817 3.3387 2.5291 2.1781 1.4576 1.0861 1.0861 1.0845 1.0845 0.9076 0.9076 0.8404 0.8404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.86178262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33598332 PAW double counting = 5693.24804328 -5631.79819306 entropy T*S EENTRO = 0.02513961 eigenvalues EBANDS = -562.45290319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32465793 eV energy without entropy = -90.34979754 energy(sigma->0) = -90.33303780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2461052E-03 (-0.5701988E-05) number of electron 49.9999990 magnetization augmentation part 2.0433461 magnetization Broyden mixing: rms(total) = 0.80858E-03 rms(broyden)= 0.80749E-03 rms(prec ) = 0.10852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8942 7.3851 3.7779 2.5518 2.3594 1.4584 1.0735 1.0735 1.0486 1.0486 1.0866 1.0866 0.8922 0.8385 0.8385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.86431230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33604794 PAW double counting = 5694.56048143 -5633.11117738 entropy T*S EENTRO = 0.02517706 eigenvalues EBANDS = -562.45017550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32490403 eV energy without entropy = -90.35008109 energy(sigma->0) = -90.33329639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) :-0.8636812E-04 (-0.8438556E-06) number of electron 49.9999990 magnetization augmentation part 2.0432763 magnetization Broyden mixing: rms(total) = 0.56223E-03 rms(broyden)= 0.56211E-03 rms(prec ) = 0.74663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9197 7.6046 4.1160 2.6176 2.2852 1.9192 1.1314 1.1314 1.0654 1.0654 1.1389 1.1389 0.9682 0.8745 0.8690 0.8690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.85719580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33586862 PAW double counting = 5694.82457203 -5633.37538130 entropy T*S EENTRO = 0.02516625 eigenvalues EBANDS = -562.45707493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32499040 eV energy without entropy = -90.35015665 energy(sigma->0) = -90.33337915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.4951952E-04 (-0.1372202E-05) number of electron 49.9999990 magnetization augmentation part 2.0431118 magnetization Broyden mixing: rms(total) = 0.47336E-03 rms(broyden)= 0.47299E-03 rms(prec ) = 0.60049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9078 7.6186 4.2380 2.5939 2.5939 1.7723 1.1736 1.1736 1.2129 1.2129 1.1855 1.1855 1.1326 0.8466 0.8466 0.9254 0.8133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.87360948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33742833 PAW double counting = 5695.07312394 -5633.62432770 entropy T*S EENTRO = 0.02516841 eigenvalues EBANDS = -562.44187815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32503992 eV energy without entropy = -90.35020833 energy(sigma->0) = -90.33342939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1025245E-04 (-0.4385935E-06) number of electron 49.9999990 magnetization augmentation part 2.0431778 magnetization Broyden mixing: rms(total) = 0.25626E-03 rms(broyden)= 0.25610E-03 rms(prec ) = 0.32615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9357 7.9505 4.6351 2.7142 2.7142 1.8644 1.8644 1.1672 1.1672 1.1658 1.1658 1.1219 1.1219 0.8616 0.8616 0.8221 0.8221 0.8861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.85980776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33653011 PAW double counting = 5694.43147049 -5632.98241936 entropy T*S EENTRO = 0.02516619 eigenvalues EBANDS = -562.45504457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32505017 eV energy without entropy = -90.35021637 energy(sigma->0) = -90.33343890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2843928E-05 (-0.2066462E-06) number of electron 49.9999990 magnetization augmentation part 2.0431778 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.54390353 -Hartree energ DENC = -2861.85668545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33635435 PAW double counting = 5694.20902777 -5632.75990718 entropy T*S EENTRO = 0.02516282 eigenvalues EBANDS = -562.45806005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32505302 eV energy without entropy = -90.35021583 energy(sigma->0) = -90.33344062 -------------------------------------------------------------------------------------------------------- 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 -79.8353 2 -79.7066 3 -79.6135 4 -79.4438 5 -93.1796 6 -93.1948 7 -92.8241 8 -92.8815 9 -39.7351 10 -39.7258 11 -39.7472 12 -39.7271 13 -39.4236 14 -39.3291 15 -39.8423 16 -39.8695 17 -39.7145 18 -43.8316 E-fermi : -5.7944 XC(G=0): -2.6423 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1909 2.00000 2 -23.9341 2.00000 3 -23.6064 2.00000 4 -23.3368 2.00000 5 -14.1406 2.00000 6 -13.4164 2.00000 7 -12.6053 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0.349E+02 -.537E+00 -.216E+02 -.632E-03 -.102E-03 0.596E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70344 2.64850 4.89959 -0.082101 0.047796 0.098848 5.98092 5.02651 5.23090 -0.114903 0.261413 -0.082937 2.53138 3.66027 6.21918 0.224570 -0.371798 -0.072740 1.69698 6.01957 5.24700 -0.046410 0.170951 0.009289 3.23885 2.33051 5.57840 -0.000049 0.181283 0.045306 6.11111 3.46077 4.73056 0.204710 0.198955 0.058362 2.34997 5.25566 6.55788 0.044034 0.155967 -0.137427 5.77355 6.55672 4.60661 0.205467 -0.157030 -0.074113 3.40915 1.35728 6.68877 0.035936 -0.081763 -0.021937 2.41250 1.79308 4.46549 -0.105862 -0.006975 0.057269 6.47569 3.43895 3.28433 -0.023450 -0.034135 0.007574 7.15730 2.82827 5.57736 -0.033263 -0.047136 -0.004607 1.33912 5.39982 7.61556 -0.195743 0.009226 0.123919 3.65813 5.82454 7.02394 -0.122772 -0.097712 -0.230772 5.31191 7.52986 5.63642 -0.018331 -0.179558 0.092992 4.75130 6.48873 3.51355 0.002093 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2.952 0.010 4.204 5 0.670 0.953 0.309 1.933 6 0.671 0.957 0.308 1.936 7 0.673 0.962 0.303 1.938 8 0.687 0.970 0.195 1.852 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 0.152 12 0.152 0.001 0.000 0.152 13 0.155 0.001 0.000 0.156 14 0.151 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.73 1.14 26.03 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.077 User time (sec): 158.209 System time (sec): 0.868 Elapsed time (sec): 159.234 Maximum memory used (kb): 882444. Average memory used (kb): N/A Minor page faults: 146633 Major page faults: 0 Voluntary context switches: 4030