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 00:06:33 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 0.309 0.766 0.537- 6 1.56 5 1.58 4 1.59 3 1.80 2 0.326 0.371 0.521- 8 1.57 7 1.58 10 1.60 11 1.65 3 0.389 0.606 0.523- 9 1.39 1 1.80 4 0.317 0.849 0.401- 1 1.59 5 0.384 0.848 0.649- 1 1.58 6 0.161 0.737 0.577- 1 1.56 7 0.210 0.443 0.600- 2 1.58 8 0.348 0.256 0.624- 2 1.57 9 0.517 0.645 0.487- 3 1.39 10 0.247 0.311 0.395- 2 1.60 11 0.445 0.422 0.419- 2 1.65 12 0.568 0.320 0.514- 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) 0.309204690 0.766202360 0.536686030 0.326286580 0.371424470 0.520513530 0.389363410 0.605653940 0.523445430 0.317489970 0.848864530 0.401098560 0.384414770 0.847759240 0.649210500 0.161021020 0.737171940 0.577480160 0.209922250 0.442900350 0.600260860 0.348326020 0.255611120 0.623740940 0.517310470 0.645108810 0.486828870 0.247331590 0.310714590 0.395030200 0.445471770 0.421664110 0.418869090 0.568261200 0.319676310 0.514106590 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) 0.30920469 0.76620236 0.53668603 0.32628658 0.37142447 0.52051353 0.38936341 0.60565394 0.52344543 0.31748997 0.84886453 0.40109856 0.38441477 0.84775924 0.64921050 0.16102102 0.73717194 0.57748016 0.20992225 0.44290035 0.60026086 0.34832602 0.25561112 0.62374094 0.51731047 0.64510881 0.48682887 0.24733159 0.31071459 0.39503020 0.44547177 0.42166411 0.41886909 0.56826120 0.31967631 0.51410659 position of ions in cartesian coordinates (Angst): 3.09204690 7.66202360 5.36686030 3.26286580 3.71424470 5.20513530 3.89363410 6.05653940 5.23445430 3.17489970 8.48864530 4.01098560 3.84414770 8.47759240 6.49210500 1.61021020 7.37171940 5.77480160 2.09922250 4.42900350 6.00260860 3.48326020 2.55611120 6.23740940 5.17310470 6.45108810 4.86828870 2.47331590 3.10714590 3.95030200 4.45471770 4.21664110 4.18869090 5.68261200 3.19676310 5.14106590 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2276 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7954797E+03 (-0.2592955E+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 = 1848.71160794 -Hartree energ DENC = -7347.28709148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28617535 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00513572 eigenvalues EBANDS = -454.04999087 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.47970532 eV energy without entropy = 795.47456960 energy(sigma->0) = 795.47799341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6906725E+03 (-0.6739291E+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 = 1848.71160794 -Hartree energ DENC = -7347.28709148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28617535 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00114043 eigenvalues EBANDS = -1144.71845324 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.80724765 eV energy without entropy = 104.80610722 energy(sigma->0) = 104.80686751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1643834E+03 (-0.1634665E+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 = 1848.71160794 -Hartree energ DENC = -7347.28709148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28617535 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01111026 eigenvalues EBANDS = -1309.11187157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.57620085 eV energy without entropy = -59.58731111 energy(sigma->0) = -59.57990427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4886909E+01 (-0.4861161E+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 = 1848.71160794 -Hartree energ DENC = -7347.28709148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28617535 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164601 eigenvalues EBANDS = -1313.99931677 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.46311029 eV energy without entropy = -64.47475630 energy(sigma->0) = -64.46699229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.8087569E-01 (-0.8075233E-01) number of electron 76.0000056 magnetization augmentation part 12.1198178 magnetization Broyden mixing: rms(total) = 0.20966E+01 rms(broyden)= 0.20925E+01 rms(prec ) = 0.25902E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7347.28709148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28617535 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1314.08014277 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.54398599 eV energy without entropy = -64.55558230 energy(sigma->0) = -64.54785143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.2759175E+00 (-0.1136223E+02) number of electron 76.0000020 magnetization augmentation part 10.9655890 magnetization Broyden mixing: rms(total) = 0.20700E+01 rms(broyden)= 0.20627E+01 rms(prec ) = 0.26411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5107 0.5107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7453.65249143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33007856 PAW double counting = 6541.80268826 -6556.88824659 entropy T*S EENTRO = 0.02579152 eigenvalues EBANDS = -1211.33000059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.26806853 eV energy without entropy = -64.29386005 energy(sigma->0) = -64.27666570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.5644552E+01 (-0.2221778E+01) number of electron 76.0000046 magnetization augmentation part 11.2745723 magnetization Broyden mixing: rms(total) = 0.88774E+00 rms(broyden)= 0.88042E+00 rms(prec ) = 0.10965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 1.2987 0.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7448.61985992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06187199 PAW double counting = 7045.32757209 -7059.31499601 entropy T*S EENTRO = 0.01397942 eigenvalues EBANDS = -1211.53619611 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.62351681 eV energy without entropy = -58.63749623 energy(sigma->0) = -58.62817662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.3570812E+00 (-0.1029072E+01) number of electron 76.0000029 magnetization augmentation part 11.0138652 magnetization Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11646E+01 rms(prec ) = 0.15912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 1.6042 1.0757 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7458.15460538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73487471 PAW double counting = 8079.99072545 -8093.21320670 entropy T*S EENTRO = 0.03144023 eigenvalues EBANDS = -1203.81393808 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.98059805 eV energy without entropy = -59.01203827 energy(sigma->0) = -58.99107812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.8406418E+00 (-0.3703941E+01) number of electron 76.0000047 magnetization augmentation part 11.3411023 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10293E+01 rms(prec ) = 0.14834E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 1.8335 0.8582 0.4748 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7458.35991833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82283171 PAW double counting = 8661.54286678 -8674.05013215 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1205.23259599 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.82123981 eV energy without entropy = -59.83283626 energy(sigma->0) = -59.82510529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 990 total energy-change (2. order) : 0.9383164E+00 (-0.5968101E-01) number of electron 76.0000047 magnetization augmentation part 11.3060062 magnetization Broyden mixing: rms(total) = 0.87284E+00 rms(broyden)= 0.87250E+00 rms(prec ) = 0.12662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 2.0155 0.9899 0.7549 0.7549 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7461.80560503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02493882 PAW double counting = 8820.08816132 -8832.55744396 entropy T*S EENTRO = 0.01209008 eigenvalues EBANDS = -1201.08917641 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.88292345 eV energy without entropy = -58.89501353 energy(sigma->0) = -58.88695347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2292176E+00 (-0.1240580E+01) number of electron 76.0000035 magnetization augmentation part 11.0163582 magnetization Broyden mixing: rms(total) = 0.87194E+00 rms(broyden)= 0.85970E+00 rms(prec ) = 0.12182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 2.2207 1.0936 0.8493 0.3026 0.4818 0.4818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7465.87213922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30888830 PAW double counting = 8998.04081732 -9010.38290291 entropy T*S EENTRO = 0.03732077 eigenvalues EBANDS = -1197.22980181 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.65370582 eV energy without entropy = -58.69102659 energy(sigma->0) = -58.66614608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) : 0.2199524E+00 (-0.3919447E-01) number of electron 76.0000042 magnetization augmentation part 11.0550034 magnetization Broyden mixing: rms(total) = 0.65753E+00 rms(broyden)= 0.65724E+00 rms(prec ) = 0.91978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8665 2.2693 1.0791 0.9973 0.4662 0.4662 0.2972 0.4904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7465.75591686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29795704 PAW double counting = 9064.65333014 -9076.88289291 entropy T*S EENTRO = 0.04375330 eigenvalues EBANDS = -1197.23409591 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.43375347 eV energy without entropy = -58.47750677 energy(sigma->0) = -58.44833790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1662255E+00 (-0.6852913E-01) number of electron 76.0000046 magnetization augmentation part 11.1288028 magnetization Broyden mixing: rms(total) = 0.20713E+00 rms(broyden)= 0.20270E+00 rms(prec ) = 0.26807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 2.2414 1.1293 0.9530 0.5156 0.5156 0.2983 0.4630 0.4630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7465.44808436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29322721 PAW double counting = 9061.94414377 -9074.14991598 entropy T*S EENTRO = 0.04585956 eigenvalues EBANDS = -1197.39686990 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.26752796 eV energy without entropy = -58.31338753 energy(sigma->0) = -58.28281449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.7944090E-01 (-0.6508077E-01) number of electron 76.0000047 magnetization augmentation part 11.2103333 magnetization Broyden mixing: rms(total) = 0.35323E+00 rms(broyden)= 0.34887E+00 rms(prec ) = 0.50970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.2431 1.5405 0.5321 0.5321 0.2986 0.7392 0.7392 0.7962 0.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.75444790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21511610 PAW double counting = 9041.92597126 -9054.11435951 entropy T*S EENTRO = 0.04618800 eigenvalues EBANDS = -1198.10954854 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34696886 eV energy without entropy = -58.39315686 energy(sigma->0) = -58.36236486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) : 0.2377807E-01 (-0.1714432E-01) number of electron 76.0000046 magnetization augmentation part 11.1721295 magnetization Broyden mixing: rms(total) = 0.92080E-01 rms(broyden)= 0.90922E-01 rms(prec ) = 0.13261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 2.4557 1.9196 1.0263 0.8356 0.8356 0.5262 0.5262 0.2988 0.5214 0.5214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.33659570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20143761 PAW double counting = 9028.04438670 -9040.17158519 entropy T*S EENTRO = 0.03443098 eigenvalues EBANDS = -1198.53937693 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.32319080 eV energy without entropy = -58.35762178 energy(sigma->0) = -58.33466779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.1270832E-01 (-0.3041964E-02) number of electron 76.0000044 magnetization augmentation part 11.1540754 magnetization Broyden mixing: rms(total) = 0.49989E-01 rms(broyden)= 0.48065E-01 rms(prec ) = 0.62359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 2.4116 1.6774 1.1323 1.1323 0.5224 0.5224 0.9460 0.8037 0.2987 0.6053 0.6053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.41566147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20337967 PAW double counting = 9019.51956246 -9031.62161039 entropy T*S EENTRO = 0.03279753 eigenvalues EBANDS = -1198.49847864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33589912 eV energy without entropy = -58.36869664 energy(sigma->0) = -58.34683162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1700060E-01 (-0.1442943E-01) number of electron 76.0000046 magnetization augmentation part 11.1905558 magnetization Broyden mixing: rms(total) = 0.22327E+00 rms(broyden)= 0.22228E+00 rms(prec ) = 0.32315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 2.5358 2.1968 0.9421 0.9421 1.0564 1.0564 0.5213 0.5213 0.2987 0.6737 0.5660 0.5660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.55950732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20435915 PAW double counting = 9015.98603369 -9028.10140926 entropy T*S EENTRO = 0.03857071 eigenvalues EBANDS = -1198.36505841 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.35289972 eV energy without entropy = -58.39147043 energy(sigma->0) = -58.36575662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) : 0.2026402E-01 (-0.1990503E-01) number of electron 76.0000044 magnetization augmentation part 11.1428399 magnetization Broyden mixing: rms(total) = 0.86436E-01 rms(broyden)= 0.82852E-01 rms(prec ) = 0.11747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 2.6321 2.2463 0.9888 0.9888 1.0902 1.0902 0.5212 0.5212 0.8918 0.2987 0.5456 0.5456 0.5296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.58311011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21663832 PAW double counting = 9006.93773336 -9019.04536278 entropy T*S EENTRO = 0.03500474 eigenvalues EBANDS = -1198.33765096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33263570 eV energy without entropy = -58.36764044 energy(sigma->0) = -58.34430394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1231869E-01 (-0.5009186E-02) number of electron 76.0000045 magnetization augmentation part 11.1664056 magnetization Broyden mixing: rms(total) = 0.71403E-01 rms(broyden)= 0.70767E-01 rms(prec ) = 0.10372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 2.7773 2.7773 1.6991 1.0005 1.0005 1.0514 0.9616 0.9616 0.5209 0.5209 0.2987 0.5595 0.5595 0.5253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.49320931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20295321 PAW double counting = 9004.32810381 -9016.43898012 entropy T*S EENTRO = 0.03470310 eigenvalues EBANDS = -1198.42263682 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34495439 eV energy without entropy = -58.37965749 energy(sigma->0) = -58.35652209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) : 0.6425165E-04 (-0.1878446E-03) number of electron 76.0000045 magnetization augmentation part 11.1625981 magnetization Broyden mixing: rms(total) = 0.47569E-01 rms(broyden)= 0.47565E-01 rms(prec ) = 0.69067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 3.2763 2.3721 2.0345 1.2640 0.9707 0.9707 0.5210 0.5210 0.9124 0.9124 0.2987 0.7530 0.5516 0.5516 0.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.44344287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20005250 PAW double counting = 9000.45091742 -9012.56452159 entropy T*S EENTRO = 0.03438027 eigenvalues EBANDS = -1198.46638760 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34489014 eV energy without entropy = -58.37927041 energy(sigma->0) = -58.35635023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.9293839E-03 (-0.1143760E-03) number of electron 76.0000045 magnetization augmentation part 11.1595051 magnetization Broyden mixing: rms(total) = 0.28170E-01 rms(broyden)= 0.28094E-01 rms(prec ) = 0.40481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 3.0958 2.3154 2.3154 1.0383 1.0383 1.1291 1.1291 1.0078 1.0078 0.5209 0.5209 0.8647 0.2987 0.5566 0.5566 0.5357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45177908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19966084 PAW double counting = 9002.55754661 -9014.67272681 entropy T*S EENTRO = 0.03490512 eigenvalues EBANDS = -1198.45753794 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34581952 eV energy without entropy = -58.38072464 energy(sigma->0) = -58.35745456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.1493926E-02 (-0.3978846E-04) number of electron 76.0000045 magnetization augmentation part 11.1612595 magnetization Broyden mixing: rms(total) = 0.39313E-01 rms(broyden)= 0.39304E-01 rms(prec ) = 0.56387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 3.2865 3.2865 2.8234 1.7024 1.7024 1.0095 1.0095 0.5209 0.5209 1.0032 1.0032 0.8841 0.8841 0.2987 0.5554 0.5554 0.5400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45249645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19847450 PAW double counting = 9005.00693775 -9017.12302638 entropy T*S EENTRO = 0.03555325 eigenvalues EBANDS = -1198.45686784 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34731345 eV energy without entropy = -58.38286670 energy(sigma->0) = -58.35916453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.1045241E-03 (-0.9400897E-03) number of electron 76.0000045 magnetization augmentation part 11.1509705 magnetization Broyden mixing: rms(total) = 0.27688E-01 rms(broyden)= 0.26996E-01 rms(prec ) = 0.39183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 5.8476 2.6514 2.3565 1.9166 1.6985 1.0057 1.0057 0.5209 0.5209 1.1520 0.9824 0.9824 0.2987 0.8605 0.8605 0.5553 0.5553 0.5417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.46095290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19907803 PAW double counting = 9006.90855942 -9019.02478340 entropy T*S EENTRO = 0.03575625 eigenvalues EBANDS = -1198.44918710 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34741797 eV energy without entropy = -58.38317422 energy(sigma->0) = -58.35933672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.8130184E-03 (-0.5598327E-04) number of electron 76.0000045 magnetization augmentation part 11.1532861 magnetization Broyden mixing: rms(total) = 0.12181E-01 rms(broyden)= 0.12179E-01 rms(prec ) = 0.17681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 6.3917 2.5173 2.5173 1.9130 1.4677 1.2363 1.2363 1.0062 1.0062 0.5209 0.5209 0.2987 0.9378 0.9378 0.8386 0.8386 0.5552 0.5552 0.5405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45463625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19790707 PAW double counting = 9006.25685280 -9018.37335026 entropy T*S EENTRO = 0.03565492 eigenvalues EBANDS = -1198.45477100 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34823099 eV energy without entropy = -58.38388591 energy(sigma->0) = -58.36011596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.6424119E-04 (-0.9874335E-06) number of electron 76.0000045 magnetization augmentation part 11.1531133 magnetization Broyden mixing: rms(total) = 0.13207E-01 rms(broyden)= 0.13207E-01 rms(prec ) = 0.19193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 6.8164 2.7071 2.5268 2.0079 2.0079 1.5393 1.0027 1.0027 0.5209 0.5209 1.0876 0.9652 0.9652 0.2987 0.9460 0.8354 0.8354 0.5553 0.5553 0.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45512814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19786821 PAW double counting = 9005.98134145 -9018.09751569 entropy T*S EENTRO = 0.03553111 eigenvalues EBANDS = -1198.45450390 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34829523 eV energy without entropy = -58.38382634 energy(sigma->0) = -58.36013893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.3809368E-05 (-0.1877353E-04) number of electron 76.0000045 magnetization augmentation part 11.1545298 magnetization Broyden mixing: rms(total) = 0.42207E-02 rms(broyden)= 0.41298E-02 rms(prec ) = 0.60189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 7.1122 2.6995 2.4215 2.4215 2.0101 2.0101 1.0051 1.0051 0.5209 0.5209 0.2987 1.0472 1.0472 1.0237 1.0237 0.5553 0.5553 0.9869 0.8301 0.8301 0.5411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45748690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19775121 PAW double counting = 9005.99288399 -9018.10910685 entropy T*S EENTRO = 0.03539586 eigenvalues EBANDS = -1198.45184809 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34829904 eV energy without entropy = -58.38369490 energy(sigma->0) = -58.36009766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.1222269E-03 (-0.1968716E-05) number of electron 76.0000045 magnetization augmentation part 11.1549525 magnetization Broyden mixing: rms(total) = 0.15332E-02 rms(broyden)= 0.14708E-02 rms(prec ) = 0.21540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 7.2390 2.7568 2.4385 2.4385 2.2924 2.2924 0.5209 0.5209 1.0035 1.0035 1.3269 1.1553 1.1553 0.2987 0.9790 0.9790 0.5553 0.5553 0.5411 0.8421 0.8421 0.7492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45706128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19758286 PAW double counting = 9005.89190668 -9018.00805374 entropy T*S EENTRO = 0.03533803 eigenvalues EBANDS = -1198.45224554 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34842127 eV energy without entropy = -58.38375929 energy(sigma->0) = -58.36020061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.3804583E-04 (-0.1052710E-05) number of electron 76.0000045 magnetization augmentation part 11.1552860 magnetization Broyden mixing: rms(total) = 0.69528E-03 rms(broyden)= 0.63399E-03 rms(prec ) = 0.90140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 7.5231 3.4870 2.5297 2.5297 2.5705 1.8548 1.4889 1.4889 1.0040 1.0040 0.5209 0.5209 0.2987 0.9862 0.9862 1.1096 0.5553 0.5553 0.9743 0.9743 0.7937 0.7937 0.5411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45683440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19749196 PAW double counting = 9005.86744989 -9017.98362715 entropy T*S EENTRO = 0.03533278 eigenvalues EBANDS = -1198.45238413 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34845931 eV energy without entropy = -58.38379209 energy(sigma->0) = -58.36023690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1405791E-04 (-0.8422366E-07) number of electron 76.0000045 magnetization augmentation part 11.1553301 magnetization Broyden mixing: rms(total) = 0.86859E-03 rms(broyden)= 0.86470E-03 rms(prec ) = 0.12529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 7.6414 3.7373 2.6316 2.4817 2.4817 1.8640 1.8640 1.4816 0.5209 0.5209 1.0037 1.0037 0.2987 1.0668 1.0668 0.9547 0.9547 0.5553 0.5553 0.9924 0.8958 0.7992 0.7992 0.5411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45781639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19751468 PAW double counting = 9005.84773050 -9017.96390562 entropy T*S EENTRO = 0.03532107 eigenvalues EBANDS = -1198.45142935 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34847337 eV energy without entropy = -58.38379444 energy(sigma->0) = -58.36024706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9368523E-06 (-0.5451158E-07) number of electron 76.0000045 magnetization augmentation part 11.1553301 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1848.71160794 -Hartree energ DENC = -7464.45829816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19754195 PAW double counting = 9005.84867621 -9017.96483775 entropy T*S EENTRO = 0.03532241 eigenvalues EBANDS = -1198.45099069 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34847431 eV energy without entropy = -58.38379671 energy(sigma->0) = -58.36024844 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 354.03503 2863.84651 -1369.17478 -60.71621 -38.02319 -319.99369 Hartree 2135.26837 4645.26341 683.92875 -83.76056 9.15312 -213.56132 E(xc) -407.41857 -407.94040 -408.50976 0.21109 -0.03850 -0.33838 Local -3552.64904 -8622.98402 -404.06842 151.03128 17.56299 527.67885 n-local -303.02476 -309.66429 -301.79689 -1.73676 -2.28682 0.12385 augment 147.96096 154.28188 150.25617 -0.02443 2.30339 -0.09182 Kinetic 1599.36734 1649.17779 1619.01843 -7.15467 11.64035 6.69991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.3820275 -7.9404879 -10.2678657 -2.1502559 0.3113431 0.5174070 in kB -10.2251398 -12.7220697 -16.4509416 -3.4450912 0.4988269 0.8289778 external PRESSURE = -13.1327171 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 ----------------------------------------------------------------------------------------------- 0.271E+02 -.337E+02 -.167E+01 -.275E+02 0.332E+02 0.195E+01 0.391E+00 0.124E+01 -.746E+00 0.197E-02 -.331E-02 -.200E-03 0.906E+01 0.147E+02 -.255E+02 -.180E+02 -.225E+02 0.253E+02 0.797E+01 0.682E+01 -.798E+00 -.276E-02 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0.362E+03 0.201E+03 0.169E+02 -.390E+03 -.292E+02 -.132E+02 0.270E+02 -.803E-02 0.125E-01 -.225E-02 -.406E+03 0.188E+03 -.627E+02 0.415E+03 -.192E+03 0.644E+02 -.813E+01 0.331E+01 -.127E+01 0.102E-02 0.411E-03 0.199E-02 ----------------------------------------------------------------------------------------------- -.182E+02 -.625E+01 0.175E+01 -.568E-13 0.284E-13 -.711E-13 0.182E+02 0.624E+01 -.175E+01 -.174E-01 0.125E-01 0.557E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.09205 7.66202 5.36686 -0.024321 0.705626 -0.472103 3.26287 3.71424 5.20514 -0.978475 -0.989083 -1.039895 3.89363 6.05654 5.23445 0.333329 0.462968 0.460698 3.17490 8.48865 4.01099 -0.015434 -0.313240 0.221723 3.84415 8.47759 6.49211 0.035671 -0.113183 0.079138 1.61021 7.37172 5.77480 -0.477329 -0.055218 0.098218 2.09922 4.42900 6.00261 -0.330119 1.239252 0.173666 3.48326 2.55611 6.23741 0.816711 -0.567304 0.402841 5.17310 6.45109 4.86829 -0.021816 -0.152378 0.104588 2.47332 3.10715 3.95030 -0.429627 -0.210211 0.070290 4.45472 4.21664 4.18869 0.255681 0.628985 -0.483306 5.68261 3.19676 5.14107 0.835729 -0.636216 0.384143 ----------------------------------------------------------------------------------- total drift: 0.014072 -0.007106 0.007877 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.3484743061 eV energy without entropy= -58.3837967127 energy(sigma->0) = -58.36024844 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.954 0.501 2.090 2 0.603 0.913 0.524 2.040 3 1.072 1.845 0.025 2.941 4 1.477 3.740 0.006 5.223 5 1.477 3.743 0.006 5.226 6 1.476 3.750 0.007 5.233 7 1.476 3.756 0.006 5.238 8 1.476 3.757 0.007 5.239 9 1.497 3.626 0.013 5.137 10 1.473 3.755 0.006 5.235 11 1.498 3.674 0.007 5.179 12 1.500 3.571 0.001 5.073 -------------------------------------------------- tot 15.66 37.09 1.11 53.85 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 203.339 User time (sec): 202.343 System time (sec): 0.996 Elapsed time (sec): 203.499 Maximum memory used (kb): 921368. Average memory used (kb): N/A Minor page faults: 217692 Major page faults: 0 Voluntary context switches: 3335