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 04:36:40 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 0.307 0.770 0.544- 6 1.56 5 1.58 4 1.59 3 1.86 2 0.327 0.351 0.504- 8 1.59 10 1.59 11 1.62 7 1.63 3 0.423 0.625 0.565- 9 1.36 1 1.86 4 0.323 0.829 0.398- 1 1.59 5 0.366 0.869 0.653- 1 1.58 6 0.160 0.731 0.578- 1 1.56 7 0.224 0.460 0.566- 2 1.63 8 0.357 0.265 0.634- 2 1.59 9 0.536 0.665 0.503- 3 1.36 10 0.241 0.262 0.405- 2 1.59 11 0.406 0.452 0.405- 2 1.62 12 0.554 0.294 0.493- 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) 0.307479510 0.769783200 0.544308290 0.327238780 0.351090670 0.504014250 0.422668010 0.624936760 0.565426010 0.323024650 0.828502670 0.397510870 0.366239450 0.869223160 0.652643020 0.160026270 0.731015800 0.578120590 0.223657760 0.459991350 0.565919410 0.356707720 0.265331320 0.634264610 0.535992600 0.664540860 0.502529070 0.241212250 0.261627480 0.404665760 0.406369380 0.452472300 0.405263620 0.553787320 0.294236250 0.492605260 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) 0.30747951 0.76978320 0.54430829 0.32723878 0.35109067 0.50401425 0.42266801 0.62493676 0.56542601 0.32302465 0.82850267 0.39751087 0.36623945 0.86922316 0.65264302 0.16002627 0.73101580 0.57812059 0.22365776 0.45999135 0.56591941 0.35670772 0.26533132 0.63426461 0.53599260 0.66454086 0.50252907 0.24121225 0.26162748 0.40466576 0.40636938 0.45247230 0.40526362 0.55378732 0.29423625 0.49260526 position of ions in cartesian coordinates (Angst): 3.07479510 7.69783200 5.44308290 3.27238780 3.51090670 5.04014250 4.22668010 6.24936760 5.65426010 3.23024650 8.28502670 3.97510870 3.66239450 8.69223160 6.52643020 1.60026270 7.31015800 5.78120590 2.23657760 4.59991350 5.65919410 3.56707720 2.65331320 6.34264610 5.35992600 6.64540860 5.02529070 2.41212250 2.61627480 4.04665760 4.06369380 4.52472300 4.05263620 5.53787320 2.94236250 4.92605260 -------------------------------------------------------------------------------------------------------- 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 2268 Maximum index for augmentation-charges 4063 (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) : 0.7887939E+03 (-0.2594156E+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 = 1703.86495856 -Hartree energ DENC = -7206.62446242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75153810 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01623667 eigenvalues EBANDS = -455.99581601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 788.79385022 eV energy without entropy = 788.81008689 energy(sigma->0) = 788.79926245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6883588E+03 (-0.6719526E+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 = 1703.86495856 -Hartree energ DENC = -7206.62446242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75153810 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00390131 eigenvalues EBANDS = -1144.37474649 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.43505772 eV energy without entropy = 100.43115641 energy(sigma->0) = 100.43375729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1626820E+03 (-0.1622397E+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 = 1703.86495856 -Hartree energ DENC = -7206.62446242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75153810 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01186291 eigenvalues EBANDS = -1307.06467122 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.24690541 eV energy without entropy = -62.25876832 energy(sigma->0) = -62.25085972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4277535E+01 (-0.4250775E+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 = 1703.86495856 -Hartree energ DENC = -7206.62446242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75153810 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161062 eigenvalues EBANDS = -1311.34195386 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.52444034 eV energy without entropy = -66.53605096 energy(sigma->0) = -66.52831055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.8351298E-01 (-0.8342042E-01) number of electron 75.9999775 magnetization augmentation part 12.0761653 magnetization Broyden mixing: rms(total) = 0.20217E+01 rms(broyden)= 0.20182E+01 rms(prec ) = 0.24579E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7206.62446242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75153810 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1311.42545249 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.60795332 eV energy without entropy = -66.61954959 energy(sigma->0) = -66.61181875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) : 0.3571700E+01 (-0.6510612E+01) number of electron 75.9999791 magnetization augmentation part 10.9782996 magnetization Broyden mixing: rms(total) = 0.21438E+01 rms(broyden)= 0.21365E+01 rms(prec ) = 0.28374E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4765 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7307.84605226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57740932 PAW double counting = 6497.09106579 -6512.00269979 entropy T*S EENTRO = -0.02639083 eigenvalues EBANDS = -1210.42704763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.03625305 eV energy without entropy = -63.00986222 energy(sigma->0) = -63.02745611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1266678E+01 (-0.7523510E+01) number of electron 75.9999780 magnetization augmentation part 11.2955660 magnetization Broyden mixing: rms(total) = 0.10449E+01 rms(broyden)= 0.10350E+01 rms(prec ) = 0.13590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8227 1.3263 0.3191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7306.17897926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40523744 PAW double counting = 6916.30692558 -6930.29323722 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1211.61858028 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.76957488 eV energy without entropy = -61.78117138 energy(sigma->0) = -61.77344038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) : 0.1271568E+01 (-0.1066633E+00) number of electron 75.9999782 magnetization augmentation part 11.2143576 magnetization Broyden mixing: rms(total) = 0.65770E+00 rms(broyden)= 0.65704E+00 rms(prec ) = 0.94492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 0.3412 1.0131 2.0253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7317.17673301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14350634 PAW double counting = 7945.83796694 -7959.03604127 entropy T*S EENTRO = 0.01159829 eigenvalues EBANDS = -1200.87576646 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.49800683 eV energy without entropy = -60.50960511 energy(sigma->0) = -60.50187292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4992524E+00 (-0.1810960E+01) number of electron 75.9999794 magnetization augmentation part 11.0019537 magnetization Broyden mixing: rms(total) = 0.15809E+01 rms(broyden)= 0.15732E+01 rms(prec ) = 0.23047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 1.9965 1.0185 0.3370 0.0674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7321.04080615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57730575 PAW double counting = 8822.17567707 -8834.42210656 entropy T*S EENTRO = -0.08481613 eigenvalues EBANDS = -1198.79997560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.99725928 eV energy without entropy = -60.91244314 energy(sigma->0) = -60.96898723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) : 0.1127869E+01 (-0.4354989E-01) number of electron 75.9999793 magnetization augmentation part 11.0100472 magnetization Broyden mixing: rms(total) = 0.13463E+01 rms(broyden)= 0.13455E+01 rms(prec ) = 0.19979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8000 1.9339 1.0971 0.3211 0.3239 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7321.13836751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62512359 PAW double counting = 8789.41351615 -8801.67688290 entropy T*S EENTRO = -0.09748305 eigenvalues EBANDS = -1197.59275899 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.86939035 eV energy without entropy = -59.77190730 energy(sigma->0) = -59.83689600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1901839E+00 (-0.1397594E+01) number of electron 75.9999782 magnetization augmentation part 11.2326039 magnetization Broyden mixing: rms(total) = 0.54854E+00 rms(broyden)= 0.53216E+00 rms(prec ) = 0.82726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 2.1689 1.1435 1.1435 0.3147 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7321.15872587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56181488 PAW double counting = 8785.48997114 -8797.70778277 entropy T*S EENTRO = 0.01809229 eigenvalues EBANDS = -1197.86040626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.05957423 eV energy without entropy = -60.07766652 energy(sigma->0) = -60.06560499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.1932899E-01 (-0.7574313E-02) number of electron 75.9999782 magnetization augmentation part 11.2313247 magnetization Broyden mixing: rms(total) = 0.60353E+00 rms(broyden)= 0.60285E+00 rms(prec ) = 0.93490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8333 2.1211 1.3060 1.0931 0.2932 0.2932 0.3189 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.59505999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63474841 PAW double counting = 8872.26075113 -8884.41659460 entropy T*S EENTRO = 0.04403113 eigenvalues EBANDS = -1195.60424165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.07890322 eV energy without entropy = -60.12293435 energy(sigma->0) = -60.09358026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1328743E+00 (-0.2630219E-01) number of electron 75.9999782 magnetization augmentation part 11.1985549 magnetization Broyden mixing: rms(total) = 0.44156E+00 rms(broyden)= 0.44123E+00 rms(prec ) = 0.66974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7838 2.1294 1.4753 0.9873 0.5129 0.3028 0.3028 0.3098 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.73825147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65995618 PAW double counting = 8861.62742601 -8873.77113637 entropy T*S EENTRO = 0.05145202 eigenvalues EBANDS = -1195.37293758 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.94602887 eV energy without entropy = -59.99748088 energy(sigma->0) = -59.96317954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.4684261E-01 (-0.4432183E-03) number of electron 75.9999782 magnetization augmentation part 11.2029580 magnetization Broyden mixing: rms(total) = 0.44583E+00 rms(broyden)= 0.44582E+00 rms(prec ) = 0.68288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9328 2.1620 2.1620 0.9872 0.9154 0.9154 0.2945 0.2945 0.3319 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.71997490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66101530 PAW double counting = 8865.69726939 -8877.80783245 entropy T*S EENTRO = 0.04778826 eigenvalues EBANDS = -1195.37491421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.89918625 eV energy without entropy = -59.94697452 energy(sigma->0) = -59.91511567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1969862E+00 (-0.4832793E-01) number of electron 75.9999786 magnetization augmentation part 11.1170014 magnetization Broyden mixing: rms(total) = 0.29386E+00 rms(broyden)= 0.28930E+00 rms(prec ) = 0.40981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 2.2701 2.2701 1.0121 0.9604 0.9604 0.2948 0.2948 0.3705 0.3414 0.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.78435565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68734755 PAW double counting = 8846.12535831 -8858.19134893 entropy T*S EENTRO = -0.06321367 eigenvalues EBANDS = -1195.07345001 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70220005 eV energy without entropy = -59.63898637 energy(sigma->0) = -59.68112882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.8970169E-02 (-0.5532107E-02) number of electron 75.9999785 magnetization augmentation part 11.1522764 magnetization Broyden mixing: rms(total) = 0.72872E-01 rms(broyden)= 0.71418E-01 rms(prec ) = 0.85513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 2.4702 2.2054 1.0283 1.0283 1.0369 0.6378 0.2943 0.2943 0.3266 0.3958 0.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.47476601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65584883 PAW double counting = 8834.40024069 -8846.45756092 entropy T*S EENTRO = -0.02942399 eigenvalues EBANDS = -1195.40297118 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71117022 eV energy without entropy = -59.68174623 energy(sigma->0) = -59.70136222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7686608E-02 (-0.2848643E-03) number of electron 75.9999785 magnetization augmentation part 11.1442423 magnetization Broyden mixing: rms(total) = 0.74498E-01 rms(broyden)= 0.74344E-01 rms(prec ) = 0.99737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 2.7545 2.1150 1.2715 1.2715 0.9495 0.9495 0.7398 0.2944 0.2944 0.3285 0.3403 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.42731843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65194053 PAW double counting = 8839.36208506 -8851.40980447 entropy T*S EENTRO = -0.04542005 eigenvalues EBANDS = -1195.44780181 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71885682 eV energy without entropy = -59.67343677 energy(sigma->0) = -59.70371681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.6354182E-02 (-0.4603207E-03) number of electron 75.9999786 magnetization augmentation part 11.1332498 magnetization Broyden mixing: rms(total) = 0.15816E+00 rms(broyden)= 0.15784E+00 rms(prec ) = 0.23684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 2.7947 2.0977 1.4787 1.4787 1.0273 1.0273 0.7072 0.2944 0.2944 0.3309 0.3443 0.3550 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.34137274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64844420 PAW double counting = 8842.07704645 -8854.12141756 entropy T*S EENTRO = -0.06416054 eigenvalues EBANDS = -1195.52121315 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72521101 eV energy without entropy = -59.66105047 energy(sigma->0) = -59.70382416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.6703355E-03 (-0.4319563E-02) number of electron 75.9999784 magnetization augmentation part 11.1683629 magnetization Broyden mixing: rms(total) = 0.14315E+00 rms(broyden)= 0.14149E+00 rms(prec ) = 0.21547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9433 2.7920 2.1037 1.5972 1.5972 1.0208 1.0208 0.7284 0.2944 0.2944 0.4911 0.3214 0.3400 0.3400 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.27044449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64224776 PAW double counting = 8842.61260587 -8854.66166089 entropy T*S EENTRO = -0.01750554 eigenvalues EBANDS = -1195.62724573 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72454067 eV energy without entropy = -59.70703513 energy(sigma->0) = -59.71870549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) :-0.5559208E-02 (-0.2545159E-03) number of electron 75.9999784 magnetization augmentation part 11.1723515 magnetization Broyden mixing: rms(total) = 0.17354E+00 rms(broyden)= 0.17340E+00 rms(prec ) = 0.26286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0227 2.9386 2.2547 1.8895 1.8895 0.9569 0.9569 0.9965 0.7616 0.7616 0.2944 0.2944 0.3328 0.3328 0.3399 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.15714452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63441127 PAW double counting = 8842.37585813 -8854.42795169 entropy T*S EENTRO = -0.01445410 eigenvalues EBANDS = -1195.73828132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73009988 eV energy without entropy = -59.71564578 energy(sigma->0) = -59.72528185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) :-0.2065629E-02 (-0.6141187E-02) number of electron 75.9999787 magnetization augmentation part 11.1228901 magnetization Broyden mixing: rms(total) = 0.25400E+00 rms(broyden)= 0.25193E+00 rms(prec ) = 0.38176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 2.6981 2.6981 2.0272 2.0272 1.1238 1.1238 1.0906 0.7018 0.6444 0.6444 0.2944 0.2944 0.3331 0.3331 0.3494 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03101603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63398079 PAW double counting = 8840.57022224 -8852.62248636 entropy T*S EENTRO = -0.08426005 eigenvalues EBANDS = -1195.79606844 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73216551 eV energy without entropy = -59.64790545 energy(sigma->0) = -59.70407882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.9317688E-02 (-0.2928165E-02) number of electron 75.9999785 magnetization augmentation part 11.1558016 magnetization Broyden mixing: rms(total) = 0.35225E-01 rms(broyden)= 0.31441E-01 rms(prec ) = 0.47727E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 4.1223 2.5740 1.8508 1.4914 1.4914 1.0211 0.9332 0.9332 0.6362 0.6362 0.6446 0.2944 0.2944 0.3335 0.3335 0.3495 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03339049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63150983 PAW double counting = 8841.48669537 -8853.54116278 entropy T*S EENTRO = -0.04240855 eigenvalues EBANDS = -1195.82155354 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72284782 eV energy without entropy = -59.68043927 energy(sigma->0) = -59.70871164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.9710113E-02 (-0.7456411E-03) number of electron 75.9999786 magnetization augmentation part 11.1394116 magnetization Broyden mixing: rms(total) = 0.11182E+00 rms(broyden)= 0.11152E+00 rms(prec ) = 0.16898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 4.2006 2.5354 1.9161 1.6370 1.6370 0.8709 0.8709 0.9042 0.8444 0.7868 0.7868 0.2944 0.2944 0.4523 0.3340 0.3340 0.3523 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7322.98123816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62594073 PAW double counting = 8841.26071312 -8853.31447970 entropy T*S EENTRO = -0.06531260 eigenvalues EBANDS = -1195.85564368 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73255793 eV energy without entropy = -59.66724534 energy(sigma->0) = -59.71078707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.4066247E-02 (-0.2415873E-03) number of electron 75.9999785 magnetization augmentation part 11.1492216 magnetization Broyden mixing: rms(total) = 0.26594E-01 rms(broyden)= 0.26073E-01 rms(prec ) = 0.39037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 5.4453 2.6447 2.1251 1.8443 1.8443 1.0740 1.0740 0.9922 0.8503 0.8503 0.6427 0.6427 0.6471 0.2944 0.2944 0.3338 0.3338 0.3514 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.01017927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62773679 PAW double counting = 8841.73287318 -8853.78813011 entropy T*S EENTRO = -0.05131942 eigenvalues EBANDS = -1195.83693520 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72849169 eV energy without entropy = -59.67717227 energy(sigma->0) = -59.71138521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.2377437E-02 (-0.7486407E-05) number of electron 75.9999785 magnetization augmentation part 11.1490001 magnetization Broyden mixing: rms(total) = 0.25894E-01 rms(broyden)= 0.25872E-01 rms(prec ) = 0.39096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2516 5.9909 2.6412 2.4343 2.0290 2.0290 1.1119 1.1119 1.1078 0.9802 0.9802 0.7800 0.6684 0.6684 0.2944 0.2944 0.5394 0.3338 0.3338 0.3515 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.02071845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62698047 PAW double counting = 8842.33965647 -8854.39561758 entropy T*S EENTRO = -0.05095082 eigenvalues EBANDS = -1195.82768155 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73086912 eV energy without entropy = -59.67991830 energy(sigma->0) = -59.71388551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) :-0.7321718E-03 (-0.7916897E-05) number of electron 75.9999785 magnetization augmentation part 11.1505382 magnetization Broyden mixing: rms(total) = 0.11563E-01 rms(broyden)= 0.11478E-01 rms(prec ) = 0.17333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 6.7786 3.2868 2.4612 1.9761 1.6893 1.6893 1.0583 1.0583 0.9981 0.9102 0.8582 0.8582 0.6763 0.6763 0.2944 0.2944 0.5602 0.3338 0.3338 0.3515 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03285149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62696582 PAW double counting = 8843.12710768 -8855.18323794 entropy T*S EENTRO = -0.04777616 eigenvalues EBANDS = -1195.81927155 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73160129 eV energy without entropy = -59.68382513 energy(sigma->0) = -59.71567591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3285969E-03 (-0.2207755E-04) number of electron 75.9999785 magnetization augmentation part 11.1534639 magnetization Broyden mixing: rms(total) = 0.13865E-01 rms(broyden)= 0.13683E-01 rms(prec ) = 0.20828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 7.0485 3.4391 2.5715 2.1743 1.7248 1.7248 1.0709 1.0709 1.0580 1.0580 0.8127 0.8127 0.8472 0.2944 0.2944 0.6676 0.6676 0.5739 0.3515 0.3515 0.3338 0.3338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03886139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62660863 PAW double counting = 8842.81035487 -8854.86662365 entropy T*S EENTRO = -0.04341373 eigenvalues EBANDS = -1195.81745698 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73192989 eV energy without entropy = -59.68851616 energy(sigma->0) = -59.71745865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.4952468E-04 (-0.5885701E-05) number of electron 75.9999785 magnetization augmentation part 11.1520624 magnetization Broyden mixing: rms(total) = 0.19701E-02 rms(broyden)= 0.19074E-02 rms(prec ) = 0.28243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 7.4254 3.6206 2.9565 2.0844 1.7598 1.7598 1.7804 1.0672 1.0672 1.0232 0.9370 0.9370 0.2944 0.2944 0.7550 0.7550 0.6759 0.6759 0.5726 0.3515 0.3515 0.3338 0.3338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03754456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62658752 PAW double counting = 8842.62178297 -8854.67787466 entropy T*S EENTRO = -0.04551946 eigenvalues EBANDS = -1195.81687358 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73197942 eV energy without entropy = -59.68645995 energy(sigma->0) = -59.71680626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.4515594E-04 (-0.2436353E-06) number of electron 75.9999785 magnetization augmentation part 11.1522091 magnetization Broyden mixing: rms(total) = 0.29475E-02 rms(broyden)= 0.29473E-02 rms(prec ) = 0.44836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 7.6265 4.0107 2.7170 2.1867 1.8974 1.8974 1.3489 1.3489 1.0148 1.0148 1.1304 0.9046 0.9046 0.2944 0.2944 0.7753 0.6790 0.6790 0.6233 0.5880 0.3338 0.3338 0.3515 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03813359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62655012 PAW double counting = 8842.52871758 -8854.58476003 entropy T*S EENTRO = -0.04534833 eigenvalues EBANDS = -1195.81651268 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73202457 eV energy without entropy = -59.68667625 energy(sigma->0) = -59.71690846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.1550818E-04 (-0.2540721E-06) number of electron 75.9999785 magnetization augmentation part 11.1523885 magnetization Broyden mixing: rms(total) = 0.43232E-02 rms(broyden)= 0.43218E-02 rms(prec ) = 0.66020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 7.7661 4.1268 3.0483 2.2666 1.9025 1.9025 1.5205 1.3431 1.3431 1.0410 1.0410 0.2944 0.2944 0.9018 0.9018 0.8362 0.7765 0.7765 0.6782 0.6782 0.5726 0.3515 0.3515 0.3338 0.3338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03767015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62648492 PAW double counting = 8842.46663724 -8854.52268726 entropy T*S EENTRO = -0.04518980 eigenvalues EBANDS = -1195.81707737 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73204008 eV energy without entropy = -59.68685028 energy(sigma->0) = -59.71697681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) :-0.4041431E-07 (-0.9898581E-06) number of electron 75.9999785 magnetization augmentation part 11.1523885 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1703.86495856 -Hartree energ DENC = -7323.03616135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62649349 PAW double counting = 8842.47557177 -8854.53163215 entropy T*S EENTRO = -0.04615496 eigenvalues EBANDS = -1195.81761927 atomic energy EATOM = 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149.71751 -2.49738 0.41853 1.67800 Kinetic 1609.70284 1636.30264 1610.08476 -20.40073 -0.16915 14.10884 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.4146920 -10.5627494 -11.3258629 1.1581928 -0.0733325 -0.2017133 in kB -19.8905380 -16.9233977 -18.1460408 1.8556302 -0.1174917 -0.3231805 external PRESSURE = -18.3199922 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 ----------------------------------------------------------------------------------------------- 0.270E+02 -.288E+02 -.141E+02 -.266E+02 0.290E+02 0.143E+02 0.102E+00 -.234E-01 -.749E+00 -.645E-02 0.799E-02 -.176E-02 -.135E+01 0.675E+02 0.562E+01 -.533E+01 -.681E+02 -.513E+01 0.683E+01 0.517E+00 -.428E+00 0.741E-02 -.779E-02 -.651E-03 0.488E+01 0.408E+02 -.197E+03 -.175E+02 -.669E+02 0.219E+03 0.128E+02 0.263E+02 -.222E+02 0.180E-02 -.807E-02 0.422E-02 0.299E+02 -.173E+03 0.355E+03 -.250E+02 0.192E+03 -.402E+03 -.496E+01 -.192E+02 0.471E+02 -.282E-02 0.947E-02 -.636E-02 -.891E+02 -.216E+03 -.297E+03 0.108E+03 0.249E+03 0.332E+03 -.188E+02 -.324E+02 -.348E+02 -.219E-02 0.146E-01 0.275E-02 0.390E+03 -.416E+02 -.104E+03 -.441E+03 0.278E+02 0.115E+03 0.502E+02 0.137E+02 -.115E+02 -.879E-02 0.309E-02 0.159E-03 0.343E+03 -.432E+02 -.169E+03 -.373E+03 0.707E+02 0.186E+03 0.299E+02 -.276E+02 -.175E+02 -.485E-02 -.122E-01 0.750E-04 -.194E+02 0.211E+03 -.358E+03 0.292E+02 -.237E+03 0.398E+03 -.979E+01 0.267E+02 -.400E+02 0.131E-01 -.215E-02 -.838E-02 -.466E+03 -.121E+03 0.102E+03 0.512E+03 0.132E+03 -.126E+03 -.459E+02 -.108E+02 0.237E+02 0.283E-01 0.270E-02 -.142E-01 0.248E+03 0.224E+03 0.275E+03 -.275E+03 -.251E+03 -.306E+03 0.272E+02 0.270E+02 0.306E+02 0.622E-02 -.198E-02 0.108E-02 -.125E+03 -.525E+02 0.367E+03 0.148E+03 0.773E+02 -.395E+03 -.235E+02 -.244E+02 0.282E+02 0.111E-01 -.280E-01 -.447E-02 -.356E+03 0.152E+03 0.307E+02 0.366E+03 -.154E+03 -.308E+02 -.113E+02 0.233E+01 0.429E-01 0.221E-02 -.569E-02 -.688E-03 ----------------------------------------------------------------------------------------------- -.128E+02 0.180E+02 -.255E+01 0.114E-12 0.853E-13 -.142E-12 0.127E+02 -.180E+02 0.259E+01 0.450E-01 -.280E-01 -.282E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.07480 7.69783 5.44308 0.521250 0.239873 -0.471896 3.27239 3.51091 5.04014 0.160182 -0.131272 0.059117 4.22668 6.24937 5.65426 0.124483 0.153708 0.016280 3.23025 8.28503 3.97511 -0.117807 -0.170402 0.391482 3.66239 8.69223 6.52643 -0.060239 0.002335 -0.038498 1.60026 7.31016 5.78121 -0.278753 -0.087317 0.063677 2.23658 4.59991 5.65919 0.089754 -0.159318 -0.090729 3.56708 2.65331 6.34265 0.059667 -0.027483 0.148120 5.35993 6.64541 5.02529 0.028517 0.060212 0.081919 2.41212 2.61627 4.04666 0.275782 -0.214817 0.000663 4.06369 4.52472 4.05264 0.004721 0.370853 -0.061947 5.53787 2.94236 4.92605 -0.807557 -0.036371 -0.098187 ----------------------------------------------------------------------------------- total drift: -0.023133 -0.005507 0.012149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.7320401201 eV energy without entropy= -59.6858851557 energy(sigma->0) = -59.71665513 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.938 0.486 2.059 2 0.597 0.899 0.507 2.004 3 1.099 1.773 0.028 2.900 4 1.477 3.737 0.006 5.221 5 1.478 3.738 0.006 5.222 6 1.478 3.746 0.007 5.231 7 1.473 3.750 0.005 5.228 8 1.477 3.745 0.006 5.228 9 1.498 3.625 0.015 5.139 10 1.474 3.751 0.006 5.231 11 1.481 3.724 0.005 5.211 12 1.490 3.594 0.001 5.084 -------------------------------------------------- tot 15.66 37.02 1.08 53.76 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): 200.248 User time (sec): 199.148 System time (sec): 1.100 Elapsed time (sec): 200.338 Maximum memory used (kb): 920764. Average memory used (kb): N/A Minor page faults: 225951 Major page faults: 0 Voluntary context switches: 2650