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 00:03:06 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 0.308 0.768 0.533- 6 1.55 5 1.58 4 1.60 3 1.84 2 0.341 0.356 0.522- 8 1.57 10 1.61 7 1.62 11 1.68 12 1.98 3 0.402 0.611 0.525- 9 1.36 1 1.84 4 0.317 0.852 0.398- 1 1.60 5 0.384 0.845 0.648- 1 1.58 6 0.162 0.736 0.576- 1 1.55 7 0.223 0.440 0.597- 2 1.62 8 0.341 0.242 0.629- 2 1.57 9 0.526 0.654 0.486- 3 1.36 10 0.253 0.304 0.396- 2 1.61 11 0.432 0.447 0.415- 2 1.68 12 0.535 0.318 0.523- 2 1.98 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) 0.308189920 0.768099940 0.533181520 0.340506560 0.355949190 0.521893700 0.402041520 0.610562780 0.524615940 0.316660630 0.852306430 0.397782330 0.384439510 0.845425820 0.647634050 0.162371360 0.735697690 0.576310730 0.223373190 0.439946830 0.596759600 0.340825440 0.242098740 0.629311670 0.525559800 0.653686520 0.486351960 0.253318890 0.304487900 0.396272340 0.432184120 0.446594740 0.414566560 0.534932800 0.317895210 0.522590340 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) 0.30818992 0.76809994 0.53318152 0.34050656 0.35594919 0.52189370 0.40204152 0.61056278 0.52461594 0.31666063 0.85230643 0.39778233 0.38443951 0.84542582 0.64763405 0.16237136 0.73569769 0.57631073 0.22337319 0.43994683 0.59675960 0.34082544 0.24209874 0.62931167 0.52555980 0.65368652 0.48635196 0.25331889 0.30448790 0.39627234 0.43218412 0.44659474 0.41456656 0.53493280 0.31789521 0.52259034 position of ions in cartesian coordinates (Angst): 3.08189920 7.68099940 5.33181520 3.40506560 3.55949190 5.21893700 4.02041520 6.10562780 5.24615940 3.16660630 8.52306430 3.97782330 3.84439510 8.45425820 6.47634050 1.62371360 7.35697690 5.76310730 2.23373190 4.39946830 5.96759600 3.40825440 2.42098740 6.29311670 5.25559800 6.53686520 4.86351960 2.53318890 3.04487900 3.96272340 4.32184120 4.46594740 4.14566560 5.34932800 3.17895210 5.22590340 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2268 Maximum index for augmentation-charges 4062 (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 : 920 total energy-change (2. order) : 0.7918036E+03 (-0.2598221E+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 = 1937.96749481 -Hartree energ DENC = -7436.05285754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48950013 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01495494 eigenvalues EBANDS = -458.42935325 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.80360774 eV energy without entropy = 791.78865280 energy(sigma->0) = 791.79862276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6854487E+03 (-0.6672820E+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 = 1937.96749481 -Hartree energ DENC = -7436.05285754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48950013 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01092842 eigenvalues EBANDS = -1143.85214773 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.35492989 eV energy without entropy = 106.36585831 energy(sigma->0) = 106.35857270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1669825E+03 (-0.1661466E+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 = 1937.96749481 -Hartree energ DENC = -7436.05285754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48950013 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01014321 eigenvalues EBANDS = -1310.85569049 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.62754124 eV energy without entropy = -60.63768445 energy(sigma->0) = -60.63092231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.4738421E+01 (-0.4712346E+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 = 1937.96749481 -Hartree energ DENC = -7436.05285754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48950013 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165136 eigenvalues EBANDS = -1315.59562007 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.36596267 eV energy without entropy = -65.37761403 energy(sigma->0) = -65.36984645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.8837098E-01 (-0.8826741E-01) number of electron 75.9999687 magnetization augmentation part 12.1015680 magnetization Broyden mixing: rms(total) = 0.20183E+01 rms(broyden)= 0.20145E+01 rms(prec ) = 0.24347E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7436.05285754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48950013 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1315.68393608 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.45433365 eV energy without entropy = -65.46593003 energy(sigma->0) = -65.45819911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 807 total energy-change (2. order) : 0.4102604E+01 (-0.5402779E+01) number of electron 75.9999685 magnetization augmentation part 10.9704863 magnetization Broyden mixing: rms(total) = 0.19248E+01 rms(broyden)= 0.19174E+01 rms(prec ) = 0.24767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5332 0.5332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7540.41274714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34887342 PAW double counting = 6501.24057557 -6516.21625708 entropy T*S EENTRO = 0.01161938 eigenvalues EBANDS = -1211.02379203 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.35172928 eV energy without entropy = -61.36334866 energy(sigma->0) = -61.35560241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 979 total energy-change (2. order) : 0.7960573E+00 (-0.6088668E+01) number of electron 75.9999699 magnetization augmentation part 11.3264728 magnetization Broyden mixing: rms(total) = 0.98002E+00 rms(broyden)= 0.97067E+00 rms(prec ) = 0.12418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 1.3447 0.3558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7536.52742798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15329655 PAW double counting = 6977.92270159 -6991.82636748 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1214.98946982 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.55567197 eV energy without entropy = -60.56726854 energy(sigma->0) = -60.55953750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) : 0.1044925E+01 (-0.1287276E+00) number of electron 75.9999702 magnetization augmentation part 11.2281314 magnetization Broyden mixing: rms(total) = 0.56575E+00 rms(broyden)= 0.56519E+00 rms(prec ) = 0.77116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 0.3807 1.0508 1.9536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7548.88652724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95045546 PAW double counting = 8002.82567759 -8016.01190438 entropy T*S EENTRO = 0.01168716 eigenvalues EBANDS = -1203.10013390 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51074671 eV energy without entropy = -59.52243387 energy(sigma->0) = -59.51464243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.7660573E-01 (-0.7087327E+00) number of electron 75.9999684 magnetization augmentation part 11.0221648 magnetization Broyden mixing: rms(total) = 0.11155E+01 rms(broyden)= 0.11077E+01 rms(prec ) = 0.15439E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 1.8983 1.0893 0.4426 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7553.64436730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35707971 PAW double counting = 8824.59215321 -8836.89360591 entropy T*S EENTRO = 0.05035715 eigenvalues EBANDS = -1199.59575644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43414098 eV energy without entropy = -59.48449813 energy(sigma->0) = -59.45092669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.2827083E+00 (-0.1289884E+01) number of electron 75.9999703 magnetization augmentation part 11.2223327 magnetization Broyden mixing: rms(total) = 0.35920E+00 rms(broyden)= 0.34343E+00 rms(prec ) = 0.51078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 2.0910 1.1736 1.1736 0.3866 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7553.62957930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37305294 PAW double counting = 8809.80790735 -8822.06792046 entropy T*S EENTRO = 0.01339356 eigenvalues EBANDS = -1199.34828540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.15143271 eV energy without entropy = -59.16482626 energy(sigma->0) = -59.15589723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 833 total energy-change (2. order) :-0.3059139E-01 (-0.1142154E-01) number of electron 75.9999702 magnetization augmentation part 11.2073750 magnetization Broyden mixing: rms(total) = 0.32225E+00 rms(broyden)= 0.32174E+00 rms(prec ) = 0.46741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 1.9629 1.9629 0.9899 0.4115 0.4115 0.5904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.59483667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43323167 PAW double counting = 8880.68542497 -8892.85062753 entropy T*S EENTRO = 0.01734323 eigenvalues EBANDS = -1197.57255836 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.18202410 eV energy without entropy = -59.19936732 energy(sigma->0) = -59.18780517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.8256550E-01 (-0.4728348E-02) number of electron 75.9999702 magnetization augmentation part 11.2068878 magnetization Broyden mixing: rms(total) = 0.29878E+00 rms(broyden)= 0.29874E+00 rms(prec ) = 0.43976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 2.0698 2.0698 1.0053 0.3956 0.3956 0.6239 0.6239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.74331354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45767121 PAW double counting = 8865.29355996 -8877.40142859 entropy T*S EENTRO = 0.02716495 eigenvalues EBANDS = -1197.43311118 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09945860 eV energy without entropy = -59.12662355 energy(sigma->0) = -59.10851359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.4772562E-01 (-0.2266680E-01) number of electron 75.9999700 magnetization augmentation part 11.1724963 magnetization Broyden mixing: rms(total) = 0.11802E+00 rms(broyden)= 0.11682E+00 rms(prec ) = 0.16317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 2.5540 2.2881 0.8835 0.8509 0.8509 0.4050 0.4050 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.86226143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46546868 PAW double counting = 8847.92222408 -8860.01472211 entropy T*S EENTRO = 0.03004272 eigenvalues EBANDS = -1197.29248353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05173298 eV energy without entropy = -59.08177570 energy(sigma->0) = -59.06174722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1019 total energy-change (2. order) :-0.8018558E-02 (-0.2743353E-01) number of electron 75.9999698 magnetization augmentation part 11.1474462 magnetization Broyden mixing: rms(total) = 0.11998E+00 rms(broyden)= 0.11719E+00 rms(prec ) = 0.15685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 2.4111 2.4111 0.8635 0.8635 0.8561 0.4041 0.4041 0.2834 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.81099817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46157989 PAW double counting = 8839.64186403 -8851.68128483 entropy T*S EENTRO = 0.04917483 eigenvalues EBANDS = -1197.42008589 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05975154 eV energy without entropy = -59.10892637 energy(sigma->0) = -59.07614315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.3015512E-02 (-0.4384646E-03) number of electron 75.9999698 magnetization augmentation part 11.1491372 magnetization Broyden mixing: rms(total) = 0.11210E+00 rms(broyden)= 0.11201E+00 rms(prec ) = 0.14918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 2.5093 2.3056 0.8926 0.8926 0.7400 0.4038 0.4038 0.3223 0.3223 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.81078117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45975684 PAW double counting = 8840.08186850 -8852.12058342 entropy T*S EENTRO = 0.04918599 eigenvalues EBANDS = -1197.42221239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06276705 eV energy without entropy = -59.11195305 energy(sigma->0) = -59.07916238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) : 0.4496149E-02 (-0.3074985E-03) number of electron 75.9999698 magnetization augmentation part 11.1518987 magnetization Broyden mixing: rms(total) = 0.83086E-01 rms(broyden)= 0.83064E-01 rms(prec ) = 0.10922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 2.5085 2.0132 1.9847 1.4641 1.0123 1.0123 0.8192 0.4013 0.4013 0.3055 0.3055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.92288386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46964090 PAW double counting = 8844.66163977 -8856.70363517 entropy T*S EENTRO = 0.05031609 eigenvalues EBANDS = -1197.31334724 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05827090 eV energy without entropy = -59.10858699 energy(sigma->0) = -59.07504293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.8203780E-02 (-0.1807908E-02) number of electron 75.9999697 magnetization augmentation part 11.1434345 magnetization Broyden mixing: rms(total) = 0.10210E+00 rms(broyden)= 0.10200E+00 rms(prec ) = 0.14228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0530 2.4959 2.0179 2.0179 1.4345 0.8617 0.8617 0.9012 0.6134 0.3998 0.3998 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.99897243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49275158 PAW double counting = 8876.27988432 -8888.33123065 entropy T*S EENTRO = 0.04391909 eigenvalues EBANDS = -1197.25282519 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06647468 eV energy without entropy = -59.11039377 energy(sigma->0) = -59.08111438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3430980E-02 (-0.5409362E-02) number of electron 75.9999699 magnetization augmentation part 11.1614232 magnetization Broyden mixing: rms(total) = 0.53588E-01 rms(broyden)= 0.52293E-01 rms(prec ) = 0.65285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 2.6324 1.9724 1.9724 1.6617 1.0798 0.8161 0.8161 0.7163 0.5457 0.4002 0.4002 0.3074 0.3074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.90105824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48297006 PAW double counting = 8872.90100699 -8884.95672729 entropy T*S EENTRO = 0.05257141 eigenvalues EBANDS = -1197.34180522 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06304370 eV energy without entropy = -59.11561511 energy(sigma->0) = -59.08056750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.5652408E-02 (-0.1067264E-03) number of electron 75.9999699 magnetization augmentation part 11.1614328 magnetization Broyden mixing: rms(total) = 0.41701E-01 rms(broyden)= 0.41664E-01 rms(prec ) = 0.52224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 2.8133 1.8752 1.8752 1.7991 0.9601 0.9601 1.0331 0.8142 0.8142 0.5586 0.3999 0.3999 0.3106 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.74840138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46761406 PAW double counting = 8864.71719769 -8876.77288728 entropy T*S EENTRO = 0.05159408 eigenvalues EBANDS = -1197.48381188 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06869611 eV energy without entropy = -59.12029019 energy(sigma->0) = -59.08589414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1347579E-02 (-0.1207550E-02) number of electron 75.9999698 magnetization augmentation part 11.1566604 magnetization Broyden mixing: rms(total) = 0.30407E-01 rms(broyden)= 0.29994E-01 rms(prec ) = 0.42947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 3.2840 2.3888 2.3888 1.5443 1.5443 0.9270 0.9270 1.0117 1.0117 0.6704 0.6704 0.3999 0.3999 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.43251620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44353330 PAW double counting = 8848.31633460 -8860.36725368 entropy T*S EENTRO = 0.04646721 eigenvalues EBANDS = -1197.77660751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07004369 eV energy without entropy = -59.11651090 energy(sigma->0) = -59.08553276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1538907E-02 (-0.2239675E-03) number of electron 75.9999699 magnetization augmentation part 11.1602857 magnetization Broyden mixing: rms(total) = 0.16134E-01 rms(broyden)= 0.16104E-01 rms(prec ) = 0.21075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 2.9534 2.6819 2.6819 1.7567 1.7567 0.9380 0.9380 1.0796 1.0796 0.8034 0.8034 0.6176 0.3999 0.3999 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.26731976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42813308 PAW double counting = 8838.90228465 -8850.95519761 entropy T*S EENTRO = 0.04747442 eigenvalues EBANDS = -1197.92695598 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07158260 eV energy without entropy = -59.11905702 energy(sigma->0) = -59.08740740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.9580960E-03 (-0.2335537E-03) number of electron 75.9999699 magnetization augmentation part 11.1644000 magnetization Broyden mixing: rms(total) = 0.17983E-01 rms(broyden)= 0.17756E-01 rms(prec ) = 0.24276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 4.5656 3.2156 2.4692 1.7248 1.7248 1.2978 1.2978 0.9457 0.9457 0.8340 0.8340 0.8214 0.6014 0.3999 0.3999 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.23694926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42276715 PAW double counting = 8838.45639373 -8850.50809311 entropy T*S EENTRO = 0.04985296 eigenvalues EBANDS = -1197.95651074 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07254069 eV energy without entropy = -59.12239365 energy(sigma->0) = -59.08915834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.3995724E-03 (-0.4077018E-04) number of electron 75.9999699 magnetization augmentation part 11.1624943 magnetization Broyden mixing: rms(total) = 0.94698E-02 rms(broyden)= 0.94612E-02 rms(prec ) = 0.12203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 5.3882 2.4418 2.4418 2.0146 2.0146 1.2400 1.2400 0.9409 0.9409 0.8575 0.8575 0.9268 0.7587 0.6110 0.3999 0.3999 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.30376175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42660599 PAW double counting = 8841.89835065 -8853.95167955 entropy T*S EENTRO = 0.04933038 eigenvalues EBANDS = -1197.89178459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07294026 eV energy without entropy = -59.12227065 energy(sigma->0) = -59.08938372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.9605518E-04 (-0.4540686E-04) number of electron 75.9999699 magnetization augmentation part 11.1607176 magnetization Broyden mixing: rms(total) = 0.75718E-02 rms(broyden)= 0.74783E-02 rms(prec ) = 0.93543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 5.5548 2.9092 2.3768 2.0292 2.0292 1.5474 0.9340 0.9340 1.1390 0.9732 0.9732 0.9359 0.9359 0.7728 0.6116 0.3999 0.3999 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.32227463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42924956 PAW double counting = 8844.23783186 -8856.29035958 entropy T*S EENTRO = 0.04842773 eigenvalues EBANDS = -1197.87590987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07303632 eV energy without entropy = -59.12146405 energy(sigma->0) = -59.08917890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.2159119E-03 (-0.3312939E-04) number of electron 75.9999699 magnetization augmentation part 11.1621616 magnetization Broyden mixing: rms(total) = 0.55237E-02 rms(broyden)= 0.54740E-02 rms(prec ) = 0.76916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 6.0229 2.8365 2.2559 2.2559 1.8961 1.8961 1.6893 0.9470 0.9470 0.9400 0.9400 0.9168 0.8945 0.8945 0.6303 0.6303 0.3999 0.3999 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.32842690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42905037 PAW double counting = 8845.41221237 -8857.46505095 entropy T*S EENTRO = 0.04940851 eigenvalues EBANDS = -1197.87044423 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07325223 eV energy without entropy = -59.12266074 energy(sigma->0) = -59.08972173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5199445E-04 (-0.2058735E-04) number of electron 75.9999699 magnetization augmentation part 11.1607937 magnetization Broyden mixing: rms(total) = 0.27835E-02 rms(broyden)= 0.27251E-02 rms(prec ) = 0.35008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 6.0892 3.3593 2.5480 2.5480 2.0481 2.0481 1.2533 0.9472 0.9472 1.0575 1.0575 0.8461 0.8461 0.8486 0.8486 0.7810 0.6144 0.3999 0.3999 0.3102 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.36174529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43174132 PAW double counting = 8846.65999906 -8858.71379691 entropy T*S EENTRO = 0.04892967 eigenvalues EBANDS = -1197.83843068 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07330423 eV energy without entropy = -59.12223390 energy(sigma->0) = -59.08961412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4404952E-04 (-0.7332845E-05) number of electron 75.9999699 magnetization augmentation part 11.1614427 magnetization Broyden mixing: rms(total) = 0.24735E-02 rms(broyden)= 0.24496E-02 rms(prec ) = 0.36344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 7.1913 3.0552 2.6266 2.6266 2.1275 2.1275 1.2553 1.2553 1.3119 0.9397 0.9397 0.8935 0.8935 0.3999 0.3999 0.3102 0.3102 1.0227 0.8389 0.8389 0.6287 0.6287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.36473490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43182822 PAW double counting = 8846.39512294 -8858.44927842 entropy T*S EENTRO = 0.04928487 eigenvalues EBANDS = -1197.83556959 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07334828 eV energy without entropy = -59.12263315 energy(sigma->0) = -59.08977657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.7384552E-05 (-0.1034331E-05) number of electron 75.9999699 magnetization augmentation part 11.1614427 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1937.96749481 -Hartree energ DENC = -7555.36739792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43219617 PAW double counting = 8846.54582118 -8858.60003354 entropy T*S EENTRO = 0.04912794 eigenvalues EBANDS = -1197.83306810 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07335566 eV energy without entropy = 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.7336859 -4.5289419 -9.7215341 1.1533841 -1.7923259 0.6100210 in kB -18.7994455 -7.2561680 -15.5756216 1.8479259 -2.8716239 0.9773618 external PRESSURE = -13.8770784 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.946 0.494 2.076 2 0.590 0.884 0.503 1.978 3 1.093 1.794 0.028 2.915 4 1.477 3.735 0.006 5.218 5 1.478 3.739 0.006 5.224 6 1.477 3.750 0.007 5.234 7 1.475 3.746 0.005 5.226 8 1.474 3.768 0.006 5.249 9 1.498 3.631 0.015 5.143 10 1.473 3.755 0.006 5.233 11 1.499 3.671 0.006 5.176 12 1.490 3.633 0.002 5.125 -------------------------------------------------- tot 15.66 37.05 1.09 53.80 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 199.023 User time (sec): 197.979 System time (sec): 1.044 Elapsed time (sec): 199.203 Maximum memory used (kb): 916884. Average memory used (kb): N/A Minor page faults: 177514 Major page faults: 0 Voluntary context switches: 2962