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 2024.09.20 02:10:23 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 08Apr2002 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 F 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.302 0.757 0.539- 6 1.57 5 1.58 4 1.58 3 1.83 2 0.319 0.394 0.514- 8 1.58 10 1.60 7 1.61 11 1.67 3 2.10 3 0.382 0.593 0.527- 9 1.38 1 1.83 2 2.10 4 0.316 0.830 0.400- 1 1.58 5 0.383 0.832 0.652- 1 1.58 6 0.150 0.743 0.578- 1 1.57 7 0.199 0.464 0.595- 2 1.61 8 0.367 0.288 0.620- 2 1.58 9 0.513 0.629 0.502- 3 1.38 10 0.228 0.330 0.399- 2 1.60 11 0.456 0.400 0.419- 2 1.67 12 0.610 0.312 0.503- 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) 0.301735150 0.757014550 0.539107180 0.318827290 0.393884760 0.513662360 0.382238140 0.593134250 0.527219130 0.316212200 0.829735880 0.399963300 0.382629780 0.832128870 0.651628610 0.150215510 0.743201660 0.578320970 0.198506540 0.464239270 0.594516220 0.366983210 0.287747650 0.620456820 0.513160480 0.628748550 0.501560350 0.227559290 0.330447800 0.398837660 0.456045950 0.400457040 0.418620330 0.610290210 0.312011530 0.503377820 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 ---------------------------------------------------------------------------------------- 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= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 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 = 2 1 9 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 = 627.1 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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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) 0.30173515 0.75701455 0.53910718 0.31882729 0.39388476 0.51366236 0.38223814 0.59313425 0.52721913 0.31621220 0.82973588 0.39996330 0.38262978 0.83212887 0.65162861 0.15021551 0.74320166 0.57832097 0.19850654 0.46423927 0.59451622 0.36698321 0.28774765 0.62045682 0.51316048 0.62874855 0.50156035 0.22755929 0.33044780 0.39883766 0.45604595 0.40045704 0.41862033 0.61029021 0.31201153 0.50337782 position of ions in cartesian coordinates (Angst): 3.01735150 7.57014550 5.39107180 3.18827290 3.93884760 5.13662360 3.82238140 5.93134250 5.27219130 3.16212200 8.29735880 3.99963300 3.82629780 8.32128870 6.51628610 1.50215510 7.43201660 5.78320970 1.98506540 4.64239270 5.94516220 3.66983210 2.87747650 6.20456820 5.13160480 6.28748550 5.01560350 2.27559290 3.30447800 3.98837660 4.56045950 4.00457040 4.18620330 6.10290210 3.12011530 5.03377820 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. 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 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2271 Maximum index for augmentation-charges 4053 (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 : 904 total energy-change (2. order) : 0.7975263E+03 (-0.2588500E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7290.87610732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19817136 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00362674 eigenvalues EBANDS = -449.65651686 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.52628524 eV energy without entropy = 797.52265850 energy(sigma->0) = 797.52507633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6934164E+03 (-0.6742358E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7290.87610732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19817136 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00854233 eigenvalues EBANDS = -1143.06075541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.10987763 eV energy without entropy = 104.11841995 energy(sigma->0) = 104.11272507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1647611E+03 (-0.1641156E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7290.87610732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19817136 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00193243 eigenvalues EBANDS = -1307.83231447 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65120667 eV energy without entropy = -60.65313910 energy(sigma->0) = -60.65185081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4698627E+01 (-0.4685761E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7290.87610732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19817136 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01186704 eigenvalues EBANDS = -1312.54087584 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.34983343 eV energy without entropy = -65.36170047 energy(sigma->0) = -65.35378911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 897 total energy-change (2. order) :-0.7314944E-01 (-0.7303142E-01) number of electron 76.0000316 magnetization augmentation part 12.1103686 magnetization Broyden mixing: rms(total) = 0.20882E+01 rms(broyden)= 0.20841E+01 rms(prec ) = 0.26398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7290.87610732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19817136 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01183480 eigenvalues EBANDS = -1312.61399305 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.42298288 eV energy without entropy = -65.43481768 energy(sigma->0) = -65.42692781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1825638E+00 (-0.1313805E+02) number of electron 76.0000261 magnetization augmentation part 10.9753309 magnetization Broyden mixing: rms(total) = 0.21121E+01 rms(broyden)= 0.21031E+01 rms(prec ) = 0.26795E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4967 0.4967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7392.92267372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19795167 PAW double counting = 6516.28595767 -6531.32680297 entropy T*S EENTRO = 0.02389119 eigenvalues EBANDS = -1214.63961698 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.60554668 eV energy without entropy = -65.62943787 energy(sigma->0) = -65.61351041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 963 total energy-change (2. order) : 0.6539388E+01 (-0.1609430E+01) number of electron 76.0000287 magnetization augmentation part 11.1290748 magnetization Broyden mixing: rms(total) = 0.93591E+00 rms(broyden)= 0.93390E+00 rms(prec ) = 0.10806E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7507 0.8707 0.6307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7389.08438416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88678337 PAW double counting = 7007.37457115 -7021.33466391 entropy T*S EENTRO = 0.04781564 eigenvalues EBANDS = -1212.73202695 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06615840 eV energy without entropy = -59.11397404 energy(sigma->0) = -59.08209695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.6035189E+00 (-0.1697271E+01) number of electron 76.0000295 magnetization augmentation part 11.3558545 magnetization Broyden mixing: rms(total) = 0.10183E+01 rms(broyden)= 0.10110E+01 rms(prec ) = 0.14924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8488 1.5934 0.4765 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7390.33939115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05177400 PAW double counting = 7687.89049406 -7701.09454044 entropy T*S EENTRO = 0.04057915 eigenvalues EBANDS = -1212.99433942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66967735 eV energy without entropy = -59.71025650 energy(sigma->0) = -59.68320373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1988513E+00 (-0.2473829E+01) number of electron 76.0000278 magnetization augmentation part 11.0442188 magnetization Broyden mixing: rms(total) = 0.10798E+01 rms(broyden)= 0.10740E+01 rms(prec ) = 0.15758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8070 1.6042 0.8662 0.3789 0.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7398.89823483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70584411 PAW double counting = 8389.71363134 -8402.58960158 entropy T*S EENTRO = -0.10649235 eigenvalues EBANDS = -1205.46942180 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.86852865 eV energy without entropy = -59.76203631 energy(sigma->0) = -59.83303120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1920960E+00 (-0.1631185E+01) number of electron 76.0000297 magnetization augmentation part 11.3232977 magnetization Broyden mixing: rms(total) = 0.97111E+00 rms(broyden)= 0.96396E+00 rms(prec ) = 0.14371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 2.0105 0.9117 0.9117 0.3631 0.3631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7399.22769314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58647419 PAW double counting = 8565.31315611 -8577.89372001 entropy T*S EENTRO = 0.01296401 eigenvalues EBANDS = -1205.24336021 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67643260 eV energy without entropy = -59.68939661 energy(sigma->0) = -59.68075394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.6630944E+00 (-0.5118238E+00) number of electron 76.0000286 magnetization augmentation part 11.0925258 magnetization Broyden mixing: rms(total) = 0.52703E+00 rms(broyden)= 0.51575E+00 rms(prec ) = 0.67570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 2.1883 1.0320 0.4289 0.4289 0.4730 0.4730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.76151395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94301204 PAW double counting = 8890.47518974 -8902.82085580 entropy T*S EENTRO = 0.04609974 eigenvalues EBANDS = -1199.67101644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.01333821 eV energy without entropy = -59.05943795 energy(sigma->0) = -59.02870479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.1204988E+00 (-0.4881137E-01) number of electron 76.0000287 magnetization augmentation part 11.1577665 magnetization Broyden mixing: rms(total) = 0.21372E+00 rms(broyden)= 0.21305E+00 rms(prec ) = 0.27014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8056 2.1630 1.0708 0.5278 0.5278 0.5821 0.3839 0.3839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.29193598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93675461 PAW double counting = 8965.55598353 -8977.80521516 entropy T*S EENTRO = 0.03772276 eigenvalues EBANDS = -1200.10189566 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89283945 eV energy without entropy = -58.93056221 energy(sigma->0) = -58.90541371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.2650391E-02 (-0.3725454E-02) number of electron 76.0000287 magnetization augmentation part 11.1679804 magnetization Broyden mixing: rms(total) = 0.20203E+00 rms(broyden)= 0.20181E+00 rms(prec ) = 0.28175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 2.0922 1.1330 0.7429 0.7429 0.5064 0.5064 0.3849 0.3849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.11545802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92101483 PAW double counting = 8957.33883560 -8969.57170046 entropy T*S EENTRO = 0.04287201 eigenvalues EBANDS = -1200.28680026 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89548984 eV energy without entropy = -58.93836186 energy(sigma->0) = -58.90978052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.1625851E-01 (-0.8640256E-03) number of electron 76.0000286 magnetization augmentation part 11.1710198 magnetization Broyden mixing: rms(total) = 0.19443E+00 rms(broyden)= 0.19432E+00 rms(prec ) = 0.27660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 2.1663 1.3815 1.3815 1.0651 0.6518 0.5611 0.5611 0.3867 0.3867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.64885644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89833591 PAW double counting = 8924.94377728 -8937.14796910 entropy T*S EENTRO = 0.05428844 eigenvalues EBANDS = -1200.75455388 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87923133 eV energy without entropy = -58.93351977 energy(sigma->0) = -58.89732748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.8358438E-02 (-0.5272500E-02) number of electron 76.0000289 magnetization augmentation part 11.1831655 magnetization Broyden mixing: rms(total) = 0.20607E+00 rms(broyden)= 0.20504E+00 rms(prec ) = 0.29690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9555 2.3300 1.8726 1.1407 0.8797 0.8797 0.3850 0.3850 0.5469 0.5469 0.5886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.47770136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90905566 PAW double counting = 8922.62658608 -8934.79954926 entropy T*S EENTRO = 0.02900574 eigenvalues EBANDS = -1200.93401622 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87087289 eV energy without entropy = -58.89987864 energy(sigma->0) = -58.88054147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1440229E+00 (-0.9477752E-01) number of electron 76.0000294 magnetization augmentation part 11.0869927 magnetization Broyden mixing: rms(total) = 0.83920E+00 rms(broyden)= 0.83557E+00 rms(prec ) = 0.12042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 2.3624 1.8518 1.0915 0.9022 0.9022 0.5370 0.5370 0.3819 0.3819 0.3798 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.22847687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93978570 PAW double counting = 8910.45983257 -8922.57653851 entropy T*S EENTRO = -0.12606526 eigenvalues EBANDS = -1201.25917991 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.01489583 eV energy without entropy = -58.88883057 energy(sigma->0) = -58.97287408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.1508641E+00 (-0.1569759E-02) number of electron 76.0000289 magnetization augmentation part 11.0918786 magnetization Broyden mixing: rms(total) = 0.65409E+00 rms(broyden)= 0.65385E+00 rms(prec ) = 0.97152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8016 2.3617 1.8577 1.0964 0.9057 0.9057 0.5365 0.5365 0.3851 0.3851 0.4094 0.1740 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.46943474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99218891 PAW double counting = 8914.65515544 -8926.77333973 entropy T*S EENTRO = -0.09697281 eigenvalues EBANDS = -1200.94737523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86403171 eV energy without entropy = -58.76705890 energy(sigma->0) = -58.83170744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.6611174E-01 (-0.3681397E-01) number of electron 76.0000287 magnetization augmentation part 11.1631698 magnetization Broyden mixing: rms(total) = 0.73238E-01 rms(broyden)= 0.53233E-01 rms(prec ) = 0.69061E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 2.4137 1.7642 1.0672 0.8927 0.8927 0.5306 0.5306 0.5337 0.3816 0.3816 0.3364 0.3364 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.97023049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97385193 PAW double counting = 8920.09815211 -8932.22068552 entropy T*S EENTRO = 0.00417777 eigenvalues EBANDS = -1200.45893222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79791997 eV energy without entropy = -58.80209774 energy(sigma->0) = -58.79931256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.7264828E-01 (-0.2976177E-02) number of electron 76.0000286 magnetization augmentation part 11.1764920 magnetization Broyden mixing: rms(total) = 0.15007E+00 rms(broyden)= 0.14853E+00 rms(prec ) = 0.22983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 2.4776 1.7747 1.0713 1.0713 0.9427 0.6790 0.6790 0.4350 0.4350 0.5304 0.5304 0.3777 0.3777 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.25906663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93893422 PAW double counting = 8927.33808050 -8939.45457660 entropy T*S EENTRO = 0.03398228 eigenvalues EBANDS = -1200.24366847 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87056825 eV energy without entropy = -58.90455053 energy(sigma->0) = -58.88189568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.1708427E-01 (-0.2646081E-02) number of electron 76.0000287 magnetization augmentation part 11.1948597 magnetization Broyden mixing: rms(total) = 0.27106E+00 rms(broyden)= 0.27080E+00 rms(prec ) = 0.41987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 2.4758 2.0099 1.3058 1.3058 0.8547 0.7875 0.6596 0.6596 0.4527 0.4527 0.5406 0.5406 0.3763 0.3763 0.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.35084509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93550028 PAW double counting = 8922.46574579 -8934.57767781 entropy T*S EENTRO = 0.04877538 eigenvalues EBANDS = -1200.18489751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.88765252 eV energy without entropy = -58.93642790 energy(sigma->0) = -58.90391098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) : 0.1591020E-01 (-0.1321115E-01) number of electron 76.0000285 magnetization augmentation part 11.1546768 magnetization Broyden mixing: rms(total) = 0.14753E+00 rms(broyden)= 0.14565E+00 rms(prec ) = 0.16806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 2.6223 2.3583 1.0919 1.0919 0.9586 0.8030 0.8030 0.4622 0.4622 0.6484 0.5768 0.5768 0.3790 0.3790 0.3981 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.49035219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94547318 PAW double counting = 8916.75993090 -8928.87102162 entropy T*S EENTRO = 0.04218332 eigenvalues EBANDS = -1200.03370237 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87174232 eV energy without entropy = -58.91392564 energy(sigma->0) = -58.88580343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.3363397E-02 (-0.2687429E-02) number of electron 76.0000286 magnetization augmentation part 11.1687348 magnetization Broyden mixing: rms(total) = 0.10038E+00 rms(broyden)= 0.99886E-01 rms(prec ) = 0.15044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8763 2.9401 2.3267 1.1944 0.9706 0.9706 0.8118 0.8118 0.7995 0.4465 0.4465 0.5965 0.5965 0.5062 0.5062 0.3772 0.3772 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.25056344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93599028 PAW double counting = 8904.61861733 -8916.72735008 entropy T*S EENTRO = 0.02925279 eigenvalues EBANDS = -1200.25007225 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86837892 eV energy without entropy = -58.89763171 energy(sigma->0) = -58.87812985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4531442E-02 (-0.1905816E-02) number of electron 76.0000286 magnetization augmentation part 11.1529053 magnetization Broyden mixing: rms(total) = 0.34235E-01 rms(broyden)= 0.33242E-01 rms(prec ) = 0.47083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 3.1554 2.2939 1.3738 0.9838 0.9838 0.9768 0.9768 0.9073 0.9073 0.4470 0.4470 0.5659 0.5659 0.6255 0.3783 0.3783 0.3998 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.15846599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93285265 PAW double counting = 8905.36812637 -8917.47720780 entropy T*S EENTRO = 0.01207573 eigenvalues EBANDS = -1200.32603777 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87291036 eV energy without entropy = -58.88498609 energy(sigma->0) = -58.87693561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.3850299E-02 (-0.7565512E-04) number of electron 76.0000286 magnetization augmentation part 11.1535294 magnetization Broyden mixing: rms(total) = 0.28089E-01 rms(broyden)= 0.27940E-01 rms(prec ) = 0.42905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 3.7164 2.3421 1.8830 1.0418 1.0418 1.1453 0.9908 0.9908 0.7867 0.7867 0.4476 0.4476 0.5729 0.5729 0.5770 0.3783 0.3783 0.4191 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.07254273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92696741 PAW double counting = 8907.72522882 -8919.83700022 entropy T*S EENTRO = 0.00812380 eigenvalues EBANDS = -1200.40328421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87676066 eV energy without entropy = -58.88488446 energy(sigma->0) = -58.87946860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.8344688E-03 (-0.7584921E-04) number of electron 76.0000286 magnetization augmentation part 11.1564261 magnetization Broyden mixing: rms(total) = 0.96743E-02 rms(broyden)= 0.95536E-02 rms(prec ) = 0.14751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 4.8478 2.6498 2.3094 1.0302 1.0302 1.1469 1.1469 1.0413 0.8699 0.8699 0.4475 0.4475 0.5737 0.5737 0.6194 0.6194 0.3783 0.3783 0.4122 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7404.00429246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92238820 PAW double counting = 8910.73005861 -8922.84449885 entropy T*S EENTRO = 0.00914007 eigenvalues EBANDS = -1200.46613715 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87759513 eV energy without entropy = -58.88673520 energy(sigma->0) = -58.88064182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.6066364E-03 (-0.6660974E-04) number of electron 76.0000287 magnetization augmentation part 11.1591606 magnetization Broyden mixing: rms(total) = 0.11686E-01 rms(broyden)= 0.11517E-01 rms(prec ) = 0.15695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1034 5.5669 2.6239 2.1652 1.0354 1.0354 1.2977 1.0073 1.0073 1.0436 0.4475 0.4475 0.8296 0.8296 0.5739 0.5739 0.6496 0.6496 0.3783 0.3783 0.4130 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.97529635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92076842 PAW double counting = 8912.30015504 -8924.41654746 entropy T*S EENTRO = 0.00958704 eigenvalues EBANDS = -1200.49261492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87820177 eV energy without entropy = -58.88778881 energy(sigma->0) = -58.88139745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.1097486E-03 (-0.3333548E-04) number of electron 76.0000286 magnetization augmentation part 11.1573184 magnetization Broyden mixing: rms(total) = 0.31693E-02 rms(broyden)= 0.30010E-02 rms(prec ) = 0.45010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1689 6.2040 2.6895 2.3381 2.0475 1.0320 1.0320 1.1141 1.1141 1.0523 0.4475 0.4475 0.8352 0.8352 0.5746 0.5746 0.6826 0.6826 0.6236 0.3783 0.3783 0.4127 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.97941911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92058869 PAW double counting = 8912.14541935 -8924.26136207 entropy T*S EENTRO = 0.00984763 eigenvalues EBANDS = -1200.48913246 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87831152 eV energy without entropy = -58.88815915 energy(sigma->0) = -58.88159406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.2058940E-03 (-0.4929867E-05) number of electron 76.0000286 magnetization augmentation part 11.1576060 magnetization Broyden mixing: rms(total) = 0.40983E-02 rms(broyden)= 0.40429E-02 rms(prec ) = 0.46524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 6.5934 2.9677 2.4673 1.7948 1.0321 1.0321 1.2740 1.2740 0.4475 0.4475 0.9288 0.9288 0.8509 0.8509 0.5747 0.5747 0.6869 0.6869 0.6126 0.3783 0.3783 0.4128 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.98871863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92056878 PAW double counting = 8912.74622341 -8924.86201368 entropy T*S EENTRO = 0.01111448 eigenvalues EBANDS = -1200.48143822 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87851741 eV energy without entropy = -58.88963189 energy(sigma->0) = -58.88222224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3193135E-04 (-0.1383506E-05) number of electron 76.0000286 magnetization augmentation part 11.1573881 magnetization Broyden mixing: rms(total) = 0.23639E-02 rms(broyden)= 0.23560E-02 rms(prec ) = 0.30165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 7.2910 3.2621 2.4329 2.2097 1.4933 1.0327 1.0327 1.1167 1.1167 0.9493 0.9493 0.8500 0.8500 0.4475 0.4475 0.6874 0.6874 0.5746 0.5746 0.6105 0.3783 0.3783 0.4127 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.98455852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92059142 PAW double counting = 8912.68704968 -8924.80288371 entropy T*S EENTRO = 0.01052308 eigenvalues EBANDS = -1200.48501775 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87854934 eV energy without entropy = -58.88907242 energy(sigma->0) = -58.88205703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.4399840E-04 (-0.2071567E-05) number of electron 76.0000287 magnetization augmentation part 11.1575655 magnetization Broyden mixing: rms(total) = 0.21516E-02 rms(broyden)= 0.20965E-02 rms(prec ) = 0.26922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 7.5608 3.5591 2.5049 2.5049 1.0328 1.0328 1.3018 1.3018 1.2898 1.0072 1.0072 0.4475 0.4475 0.8556 0.8556 0.5746 0.5746 0.7034 0.7034 0.7271 0.6207 0.3783 0.3783 0.4127 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.97839105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92049527 PAW double counting = 8912.22051277 -8924.33624456 entropy T*S EENTRO = 0.00983853 eigenvalues EBANDS = -1200.49055076 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87859334 eV energy without entropy = -58.88843187 energy(sigma->0) = -58.88187285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1422148E-04 (-0.1501265E-05) number of electron 76.0000287 magnetization augmentation part 11.1579751 magnetization Broyden mixing: rms(total) = 0.21282E-02 rms(broyden)= 0.21159E-02 rms(prec ) = 0.32143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 7.6974 3.9616 2.5214 2.5214 1.8598 1.0330 1.0330 1.1838 1.1838 1.0357 1.0357 0.8725 0.8725 0.4475 0.4475 0.8307 0.8307 0.5746 0.5746 0.6837 0.6837 0.6122 0.3783 0.3783 0.4127 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1790.04324267 -Hartree energ DENC = -7403.98087242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92044322 PAW double counting = 8912.15864671 -8924.27422281 entropy T*S EENTRO = 0.01041024 eigenvalues EBANDS = -1200.48875895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87860756 eV energy without entropy = -58.88901780 energy(sigma->0) = -58.88207764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.7993509E-05 (-0.3094038E-06) number of electron 76.0000287 magnetization augmentation part 11.1579751 magnetization Free energy of the ion-electron system (eV) 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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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.311E+02 -.426E+02 -.527E+01 -.316E+02 0.437E+02 0.557E+01 0.437E+00 -.120E+01 -.248E+00 0.768E-02 -.145E-01 -.105E-02 0.298E+02 0.182E+02 -.267E+00 -.343E+02 -.252E+02 0.169E+01 0.453E+01 0.706E+01 -.140E+01 -.414E-02 0.172E-01 0.555E-03 0.708E+02 -.101E+02 -.485E+02 -.882E+02 -.686E+01 0.557E+02 0.173E+02 0.169E+02 -.717E+01 -.693E-04 0.107E-01 0.742E-03 0.204E+02 -.215E+03 0.344E+03 -.159E+02 0.239E+03 -.390E+03 -.442E+01 -.244E+02 0.454E+02 0.394E-02 -.176E-01 0.759E-02 -.143E+03 -.224E+03 -.310E+03 0.169E+03 0.249E+03 0.347E+03 -.263E+02 -.250E+02 -.369E+02 -.870E-03 -.198E-01 -.813E-02 0.387E+03 -.976E+02 -.105E+03 -.438E+03 0.929E+02 0.119E+03 0.507E+02 0.468E+01 -.133E+02 0.152E-01 -.868E-02 -.291E-02 0.358E+03 0.624E+00 -.236E+03 -.394E+03 0.160E+02 0.259E+03 0.352E+02 -.162E+02 -.229E+02 0.149E-01 0.174E-01 -.506E-02 -.385E+02 0.286E+03 -.329E+03 0.541E+02 -.320E+03 0.363E+03 -.154E+02 0.339E+02 -.333E+02 -.196E-01 0.102E-01 0.594E-02 -.464E+03 -.155E+03 0.571E+02 0.513E+03 0.164E+03 -.665E+02 -.490E+02 -.888E+01 0.941E+01 -.478E-01 0.231E-02 0.906E-02 0.282E+03 0.198E+03 0.322E+03 -.309E+03 -.218E+03 -.356E+03 0.278E+02 0.194E+02 0.337E+02 -.577E-03 0.108E-01 0.161E-02 -.183E+03 0.652E+02 0.346E+03 0.214E+03 -.630E+02 -.371E+03 -.309E+02 -.213E+01 0.247E+02 -.389E-01 0.406E-01 -.817E-02 -.356E+03 0.169E+03 -.309E+02 0.360E+03 -.172E+03 0.322E+02 -.382E+01 0.220E+01 -.136E+01 -.700E-02 0.882E-02 -.634E-03 ----------------------------------------------------------------------------------------------- -.587E+01 -.633E+01 0.339E+01 0.114E-12 0.284E-13 0.149E-12 0.598E+01 0.625E+01 -.339E+01 -.773E-01 0.575E-01 -.463E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.01735 7.57015 5.39107 -0.080198 -0.098189 0.057765 3.18827 3.93885 5.13662 -0.018165 0.030450 0.022829 3.82238 5.93134 5.27219 -0.082148 -0.038263 0.008499 3.16212 8.29736 3.99963 0.068716 -0.042973 -0.043868 3.82630 8.32129 6.51629 0.012289 0.036217 0.030505 1.50216 7.43202 5.78321 -0.005254 -0.085617 -0.009705 1.98507 4.64239 5.94516 -0.385304 0.461306 0.318047 3.66983 2.87748 6.20457 0.114783 -0.071422 0.254810 5.13160 6.28749 5.01560 -0.039144 -0.115251 0.037143 2.27559 3.30448 3.98838 0.042803 -0.056428 -0.262690 4.56046 4.00457 4.18620 0.234414 0.050720 -0.333658 6.10290 3.12012 5.03378 0.137208 -0.070550 -0.079676 ----------------------------------------------------------------------------------- total drift: 0.026068 -0.021263 -0.005985 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.8786155547 eV energy without entropy= -58.8892170320 energy(sigma->0) = -58.88214938 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.629 0.945 0.499 2.073 2 0.596 0.907 0.517 2.019 3 1.050 1.883 0.025 2.958 4 1.477 3.744 0.006 5.227 5 1.477 3.744 0.006 5.227 6 1.477 3.744 0.007 5.228 7 1.475 3.752 0.006 5.233 8 1.475 3.754 0.006 5.235 9 1.498 3.625 0.014 5.136 10 1.474 3.752 0.006 5.232 11 1.490 3.678 0.006 5.174 12 1.502 3.535 0.001 5.038 -------------------------------------------------- tot 15.62 37.06 1.10 53.78 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 205.626 User time (sec): 204.459 System time (sec): 1.168 Elapsed time (sec): 206.213 Maximum memory used (kb): 929932. Average memory used (kb): N/A Minor page faults: 223642 Major page faults: 0 Voluntary context switches: 5154