vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 02:59:10 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 0.306 0.770 0.539- 4 1.56 5 1.58 6 1.58 3 1.87 2 0.332 0.349 0.508- 8 1.59 10 1.59 7 1.63 11 1.64 3 0.419 0.622 0.554- 9 1.35 1 1.87 4 0.316 0.836 0.397- 1 1.56 5 0.374 0.855 0.654- 1 1.58 6 0.155 0.739 0.575- 1 1.58 7 0.230 0.457 0.576- 2 1.63 8 0.355 0.253 0.631- 2 1.59 9 0.534 0.663 0.495- 3 1.35 10 0.239 0.274 0.402- 2 1.59 11 0.411 0.454 0.411- 2 1.64 12 0.552 0.301 0.507- 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) 0.306402180 0.770138440 0.538649890 0.331686330 0.348895920 0.507542260 0.419363270 0.622077020 0.554144960 0.315949910 0.836072820 0.397442280 0.374188700 0.854833570 0.653922070 0.155310230 0.739026910 0.575012000 0.230389930 0.456814820 0.575624480 0.354941300 0.252522520 0.631258140 0.533525710 0.663098090 0.494583240 0.239378340 0.273551330 0.401936060 0.411285240 0.454327170 0.410507270 0.551982580 0.301393190 0.506648090 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) 0.30640218 0.77013844 0.53864989 0.33168633 0.34889592 0.50754226 0.41936327 0.62207702 0.55414496 0.31594991 0.83607282 0.39744228 0.37418870 0.85483357 0.65392207 0.15531023 0.73902691 0.57501200 0.23038993 0.45681482 0.57562448 0.35494130 0.25252252 0.63125814 0.53352571 0.66309809 0.49458324 0.23937834 0.27355133 0.40193606 0.41128524 0.45432717 0.41050727 0.55198258 0.30139319 0.50664809 position of ions in cartesian coordinates (Angst): 3.06402180 7.70138440 5.38649890 3.31686330 3.48895920 5.07542260 4.19363270 6.22077020 5.54144960 3.15949910 8.36072820 3.97442280 3.74188700 8.54833570 6.53922070 1.55310230 7.39026910 5.75012000 2.30389930 4.56814820 5.75624480 3.54941300 2.52522520 6.31258140 5.33525710 6.63098090 4.94583240 2.39378340 2.73551330 4.01936060 4.11285240 4.54327170 4.10507270 5.51982580 3.01393190 5.06648090 -------------------------------------------------------------------------------------------------------- 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 2271 Maximum index for augmentation-charges 4056 (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) : 0.7900939E+03 (-0.2593224E+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 = 1747.34339436 -Hartree energ DENC = -7249.78938288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88408516 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00309320 eigenvalues EBANDS = -455.15496722 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.09390487 eV energy without entropy = 790.09699807 energy(sigma->0) = 790.09493594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6882970E+03 (-0.6709954E+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 = 1747.34339436 -Hartree energ DENC = -7249.78938288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88408516 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00267431 eigenvalues EBANDS = -1143.45771955 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.79692005 eV energy without entropy = 101.79424575 energy(sigma->0) = 101.79602862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1636417E+03 (-0.1630901E+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 = 1747.34339436 -Hartree energ DENC = -7249.78938288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88408516 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00760726 eigenvalues EBANDS = -1307.10437614 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.84480359 eV energy without entropy = -61.85241085 energy(sigma->0) = -61.84733934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.4542049E+01 (-0.4513375E+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 = 1747.34339436 -Hartree energ DENC = -7249.78938288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88408516 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163244 eigenvalues EBANDS = -1311.65045027 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.38685254 eV energy without entropy = -66.39848498 energy(sigma->0) = -66.39073002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.8527439E-01 (-0.8514489E-01) number of electron 75.9999704 magnetization augmentation part 12.0798661 magnetization Broyden mixing: rms(total) = 0.20112E+01 rms(broyden)= 0.20077E+01 rms(prec ) = 0.24367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7249.78938288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88408516 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1311.73568855 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.47212693 eV energy without entropy = -66.48372326 energy(sigma->0) = -66.47599237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.4161178E+01 (-0.5592290E+01) number of electron 75.9999705 magnetization augmentation part 10.9824761 magnetization Broyden mixing: rms(total) = 0.21714E+01 rms(broyden)= 0.21635E+01 rms(prec ) = 0.28612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4668 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7351.30144359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70699445 PAW double counting = 6489.29467648 -6504.20897458 entropy T*S EENTRO = 0.01015462 eigenvalues EBANDS = -1209.88825414 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.31094860 eV energy without entropy = -62.32110322 energy(sigma->0) = -62.31433348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6054448E+00 (-0.8203814E+01) number of electron 75.9999717 magnetization augmentation part 11.2937400 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10275E+01 rms(prec ) = 0.13313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8154 1.3147 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7349.83146875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55700410 PAW double counting = 6897.64849154 -6911.66225617 entropy T*S EENTRO = 0.01159666 eigenvalues EBANDS = -1211.50476934 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.70550381 eV energy without entropy = -61.71710047 energy(sigma->0) = -61.70936936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 934 total energy-change (2. order) : 0.1137527E+01 (-0.1067326E+00) number of electron 75.9999719 magnetization augmentation part 11.2138255 magnetization Broyden mixing: rms(total) = 0.65066E+00 rms(broyden)= 0.64991E+00 rms(prec ) = 0.91908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 0.3380 1.0110 1.9999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7360.54809790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26481945 PAW double counting = 7918.03816358 -7931.25368748 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1201.15666926 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56797688 eV energy without entropy = -60.57957347 energy(sigma->0) = -60.57184241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.5426082E+00 (-0.5911512E+00) number of electron 75.9999699 magnetization augmentation part 11.0100106 magnetization Broyden mixing: rms(total) = 0.14633E+01 rms(broyden)= 0.14567E+01 rms(prec ) = 0.21431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8505 1.9662 1.0173 0.3327 0.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7364.66172649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70267328 PAW double counting = 8780.48055220 -8792.74193363 entropy T*S EENTRO = -0.09203344 eigenvalues EBANDS = -1197.78879870 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.02536863 eV energy without entropy = -59.93333519 energy(sigma->0) = -59.99469082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.3933441E+00 (-0.5034311E+00) number of electron 75.9999720 magnetization augmentation part 11.1906000 magnetization Broyden mixing: rms(total) = 0.37353E+00 rms(broyden)= 0.35423E+00 rms(prec ) = 0.56015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8828 2.0004 1.0995 0.8387 0.3221 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7364.76010384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72594610 PAW double counting = 8746.47611022 -8758.75102116 entropy T*S EENTRO = 0.06269500 eigenvalues EBANDS = -1197.46154898 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63202452 eV energy without entropy = -59.69471952 energy(sigma->0) = -59.65292285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.4302113E-01 (-0.3464370E-01) number of electron 75.9999716 magnetization augmentation part 11.1112480 magnetization Broyden mixing: rms(total) = 0.39910E+00 rms(broyden)= 0.39642E+00 rms(prec ) = 0.54075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 1.8900 1.2460 0.7726 0.7726 0.3187 0.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.13630681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71426341 PAW double counting = 8805.94454630 -8818.09393455 entropy T*S EENTRO = -0.06608930 eigenvalues EBANDS = -1197.11342286 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67504565 eV energy without entropy = -59.60895636 energy(sigma->0) = -59.65301589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2310525E+00 (-0.1789851E+00) number of electron 75.9999719 magnetization augmentation part 11.2118886 magnetization Broyden mixing: rms(total) = 0.42445E+00 rms(broyden)= 0.42127E+00 rms(prec ) = 0.64923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 2.1804 1.3915 1.1505 0.6250 0.6250 0.3192 0.1427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.17798530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68638502 PAW double counting = 8788.42073653 -8800.53775212 entropy T*S EENTRO = 0.03956275 eigenvalues EBANDS = -1197.41294320 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.90609819 eV energy without entropy = -59.94566093 energy(sigma->0) = -59.91928577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1018088E+00 (-0.1619890E-01) number of electron 75.9999719 magnetization augmentation part 11.1966018 magnetization Broyden mixing: rms(total) = 0.38995E+00 rms(broyden)= 0.38984E+00 rms(prec ) = 0.59228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 2.3265 1.7272 1.0366 0.6337 0.6337 0.6301 0.3193 0.1427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7366.66599891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78972712 PAW double counting = 8828.11001437 -8840.19550380 entropy T*S EENTRO = 0.03476856 eigenvalues EBANDS = -1195.95319484 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.80428935 eV energy without entropy = -59.83905791 energy(sigma->0) = -59.81587887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1114060E+00 (-0.4043275E-02) number of electron 75.9999720 magnetization augmentation part 11.1939638 magnetization Broyden mixing: rms(total) = 0.39594E+00 rms(broyden)= 0.39584E+00 rms(prec ) = 0.59933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9095 2.3442 1.9118 1.0540 0.5791 0.5791 0.6278 0.6278 0.3190 0.1427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7366.87726017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82126127 PAW double counting = 8829.59501478 -8841.65119090 entropy T*S EENTRO = 0.05998831 eigenvalues EBANDS = -1195.71659477 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69288334 eV energy without entropy = -59.75287165 energy(sigma->0) = -59.71287945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.3903943E-01 (-0.1186610E-02) number of electron 75.9999720 magnetization augmentation part 11.1841559 magnetization Broyden mixing: rms(total) = 0.30194E+00 rms(broyden)= 0.30185E+00 rms(prec ) = 0.45999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 2.3549 2.2628 0.7116 0.7116 1.0742 0.9013 0.7201 0.7201 0.3190 0.1427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7366.72860918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82010224 PAW double counting = 8818.15950536 -8830.20689329 entropy T*S EENTRO = 0.03560839 eigenvalues EBANDS = -1195.80945558 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65384391 eV energy without entropy = -59.68945230 energy(sigma->0) = -59.66571338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) : 0.1434538E-01 (-0.6891890E-02) number of electron 75.9999716 magnetization augmentation part 11.1393675 magnetization Broyden mixing: rms(total) = 0.12221E+00 rms(broyden)= 0.11701E+00 rms(prec ) = 0.15754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 2.4924 2.2366 1.0493 0.9371 0.9371 0.7086 0.7086 0.1427 0.3191 0.5567 0.5567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7366.39547460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80602957 PAW double counting = 8793.39491374 -8805.44086403 entropy T*S EENTRO = -0.05158439 eigenvalues EBANDS = -1196.02841697 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63949853 eV energy without entropy = -59.58791414 energy(sigma->0) = -59.62230374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.1731929E-01 (-0.4699270E-03) number of electron 75.9999717 magnetization augmentation part 11.1490238 magnetization Broyden mixing: rms(total) = 0.49596E-01 rms(broyden)= 0.49540E-01 rms(prec ) = 0.58039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 2.6176 2.1445 1.1297 0.9416 0.9416 0.7281 0.7281 0.1427 0.3191 0.5681 0.5681 0.6115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7366.29662729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78863972 PAW double counting = 8792.44815875 -8804.49014112 entropy T*S EENTRO = -0.03914629 eigenvalues EBANDS = -1196.14359974 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65681782 eV energy without entropy = -59.61767153 energy(sigma->0) = -59.64376905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2300338E-02 (-0.3026602E-03) number of electron 75.9999717 magnetization augmentation part 11.1576932 magnetization Broyden mixing: rms(total) = 0.60037E-01 rms(broyden)= 0.59654E-01 rms(prec ) = 0.89806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 2.7915 2.4872 1.9535 0.9697 0.9429 0.9429 0.6926 0.6926 0.1427 0.3191 0.6107 0.6107 0.4694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7366.23107828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78476233 PAW double counting = 8796.54723427 -8808.58829789 entropy T*S EENTRO = -0.02581236 eigenvalues EBANDS = -1196.22182437 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65911815 eV energy without entropy = -59.63330580 energy(sigma->0) = -59.65051403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.7416108E-02 (-0.6861013E-03) number of electron 75.9999718 magnetization augmentation part 11.1695634 magnetization Broyden mixing: rms(total) = 0.15367E+00 rms(broyden)= 0.15333E+00 rms(prec ) = 0.22999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 3.9689 2.3846 2.0346 1.0973 1.0973 0.7114 0.7114 0.9064 0.1427 0.3191 0.6395 0.6395 0.5674 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.93556262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76908473 PAW double counting = 8799.04238002 -8811.08506133 entropy T*S EENTRO = -0.00800753 eigenvalues EBANDS = -1196.52526568 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66653426 eV energy without entropy = -59.65852673 energy(sigma->0) = -59.66386509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1043 total energy-change (2. order) : 0.3381169E-03 (-0.5140525E-02) number of electron 75.9999714 magnetization augmentation part 11.1303206 magnetization Broyden mixing: rms(total) = 0.19996E+00 rms(broyden)= 0.19822E+00 rms(prec ) = 0.29859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 4.3256 2.3899 2.1045 1.1988 1.1313 0.7074 0.7074 0.9503 0.1427 0.3191 0.6121 0.6121 0.5419 0.5419 0.2231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.73942779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76786268 PAW double counting = 8800.88321475 -8812.92127065 entropy T*S EENTRO = -0.07435385 eigenvalues EBANDS = -1196.65811943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66619615 eV energy without entropy = -59.59184229 energy(sigma->0) = -59.64141153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.2869496E-02 (-0.3061365E-03) number of electron 75.9999714 magnetization augmentation part 11.1250724 magnetization Broyden mixing: rms(total) = 0.24721E+00 rms(broyden)= 0.24702E+00 rms(prec ) = 0.37171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 4.2467 2.4645 2.2405 1.1771 1.1771 1.0612 0.6946 0.6946 0.6310 0.6310 0.1427 0.7379 0.6329 0.6329 0.3191 0.4796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.66494576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76611484 PAW double counting = 8805.02592959 -8817.06125357 entropy T*S EENTRO = -0.07944037 eigenvalues EBANDS = -1196.73136851 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66906564 eV energy without entropy = -59.58962527 energy(sigma->0) = -59.64258552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1526055E-01 (-0.2400721E-02) number of electron 75.9999717 magnetization augmentation part 11.1510249 magnetization Broyden mixing: rms(total) = 0.21778E-01 rms(broyden)= 0.13161E-01 rms(prec ) = 0.17507E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1363 4.6667 2.6465 2.1300 1.1296 1.1296 1.0157 1.0157 0.6638 0.6638 0.6830 0.6830 0.1427 0.3191 0.6234 0.6234 0.7080 0.4728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.73461038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77034824 PAW double counting = 8808.07289321 -8820.10989108 entropy T*S EENTRO = -0.03902359 eigenvalues EBANDS = -1196.68941963 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65380509 eV energy without entropy = -59.61478150 energy(sigma->0) = -59.64079723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 823 total energy-change (2. order) :-0.1175803E-01 (-0.2218626E-03) number of electron 75.9999717 magnetization augmentation part 11.1571649 magnetization Broyden mixing: rms(total) = 0.46348E-01 rms(broyden)= 0.45670E-01 rms(prec ) = 0.68457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 5.3678 2.7929 1.9251 1.9251 0.9986 0.9986 0.9802 0.9802 0.6579 0.6579 0.7140 0.7140 0.1427 0.3191 0.7762 0.6382 0.6382 0.4730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.73901922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76236378 PAW double counting = 8805.80285732 -8817.84148966 entropy T*S EENTRO = -0.02905646 eigenvalues EBANDS = -1196.69711703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66556313 eV energy without entropy = -59.63650667 energy(sigma->0) = -59.65587764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.9937236E-03 (-0.1263445E-03) number of electron 75.9999717 magnetization augmentation part 11.1514552 magnetization Broyden mixing: rms(total) = 0.83082E-02 rms(broyden)= 0.78808E-02 rms(prec ) = 0.10680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 5.6740 2.8806 2.1689 1.8360 1.8360 0.9774 0.9774 0.9846 0.9846 0.6610 0.6610 0.6963 0.6963 0.1427 0.3191 0.6333 0.6333 0.6731 0.4752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.70158954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76051243 PAW double counting = 8804.92419681 -8816.96213099 entropy T*S EENTRO = -0.03912269 eigenvalues EBANDS = -1196.72432102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66655685 eV energy without entropy = -59.62743416 energy(sigma->0) = -59.65351595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.6270179E-03 (-0.2454995E-04) number of electron 75.9999717 magnetization augmentation part 11.1535347 magnetization Broyden mixing: rms(total) = 0.12710E-01 rms(broyden)= 0.12657E-01 rms(prec ) = 0.18917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 6.1110 3.3090 2.4366 1.8016 1.3056 1.3056 0.9908 0.9908 1.0628 0.6614 0.6614 0.6920 0.6920 0.1427 0.3191 0.6307 0.6307 0.6898 0.6898 0.4736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.71078524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76050857 PAW double counting = 8804.54261064 -8816.58142600 entropy T*S EENTRO = -0.03576833 eigenvalues EBANDS = -1196.71822165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66718387 eV energy without entropy = -59.63141554 energy(sigma->0) = -59.65526109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6608922E-04 (-0.1546209E-05) number of electron 75.9999717 magnetization augmentation part 11.1536882 magnetization Broyden mixing: rms(total) = 0.14228E-01 rms(broyden)= 0.14220E-01 rms(prec ) = 0.21235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 7.0850 3.3404 2.4862 1.8817 1.5043 1.5043 0.1427 0.6594 0.6594 0.6964 0.6964 1.1794 1.0378 1.0378 0.3191 0.8735 0.8735 0.6321 0.6321 0.7219 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.72070938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76128691 PAW double counting = 8804.68215589 -8816.72123631 entropy T*S EENTRO = -0.03563060 eigenvalues EBANDS = -1196.70901460 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66724996 eV energy without entropy = -59.63161935 energy(sigma->0) = -59.65537309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.2947396E-04 (-0.5370536E-05) number of electron 75.9999717 magnetization augmentation part 11.1522858 magnetization Broyden mixing: rms(total) = 0.27023E-02 rms(broyden)= 0.25318E-02 rms(prec ) = 0.32622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 7.3784 2.9174 2.9174 2.1954 1.6911 1.6911 1.0897 1.0897 0.1427 0.6594 0.6594 0.6963 0.6963 1.0051 1.0051 1.0159 0.3191 0.6315 0.6315 0.7486 0.7284 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.71191250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76161338 PAW double counting = 8804.64393267 -8816.68364403 entropy T*S EENTRO = -0.03830742 eigenvalues EBANDS = -1196.71485967 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66727943 eV energy without entropy = -59.62897201 energy(sigma->0) = -59.65451029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1124715E-03 (-0.4138589E-05) number of electron 75.9999717 magnetization augmentation part 11.1512975 magnetization Broyden mixing: rms(total) = 0.71380E-02 rms(broyden)= 0.70728E-02 rms(prec ) = 0.10640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 7.5889 3.1917 2.9384 2.2768 1.6714 1.6714 1.4256 1.4256 0.1427 0.6593 0.6593 0.6969 0.6969 0.9312 0.9312 1.0468 0.3191 0.6314 0.6314 0.8876 0.7483 0.7483 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1747.34339436 -Hartree energ DENC = -7365.70357611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76139716 PAW double counting = 8804.62258696 -8816.66201837 entropy T*S EENTRO = -0.03989573 eigenvalues EBANDS = -1196.72178396 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66739190 eV energy without entropy = -59.62749617 energy(sigma->0) = -59.65409332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1498223E-04 (-0.3651707E-06) number of electron 75.9999717 magnetization augmentation part 11.1514941 magnetization Broyden mixing: rms(total) = 0.53703E-02 rms(broyden)= 0.53695E-02 rms(prec ) = 0.80375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average 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because EDIFF is reached ---------------------------------------- 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 107.76235 2963.51348 -1323.93723 54.38327 8.83472 -234.17441 Hartree 1955.72064 4720.26462 689.75440 -16.16646 53.42854 -153.73173 E(xc) -406.99151 -407.68403 -407.95052 0.13811 -0.11919 -0.40927 Local -3141.23990 -8788.92656 -449.30721 -18.03256 -64.67465 374.51591 n-local -306.70184 -307.48779 -300.79966 2.39877 0.30208 0.40211 augment 150.22111 152.92925 149.97027 -2.32892 0.63003 1.36545 Kinetic 1606.93470 1637.65451 1612.43022 -18.57131 0.85022 11.54760 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.2158183 -9.6578856 -9.7610916 1.8209017 -0.7482491 -0.4843448 in kB -22.7762618 -15.4736454 -15.6389997 2.9174075 -1.1988277 -0.7760063 external PRESSURE = -17.9629690 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 ----------------------------------------------------------------------------------------------- 0.343E+02 -.241E+02 -.837E+01 -.338E+02 0.247E+02 0.830E+01 -.925E+00 -.110E+01 0.632E+00 -.111E-01 0.140E-01 -.210E-02 -.744E+01 0.713E+02 0.414E+01 -.269E-01 -.724E+02 -.329E+01 0.789E+01 0.107E+01 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-.126E+03 -.376E+02 0.369E+03 0.149E+03 0.610E+02 -.395E+03 -.232E+02 -.229E+02 0.262E+02 0.220E-01 -.531E-01 -.694E-02 -.371E+03 0.152E+03 0.846E+01 0.383E+03 -.155E+03 -.805E+01 -.136E+02 0.272E+01 -.615E+00 0.413E-02 -.114E-01 -.118E-03 ----------------------------------------------------------------------------------------------- -.116E+02 0.205E+02 0.137E+01 0.114E-12 -.284E-13 -.256E-12 0.115E+02 -.204E+02 -.132E+01 0.832E-01 -.519E-01 -.325E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.06402 7.70138 5.38650 -0.469532 -0.452747 0.562293 3.31686 3.48896 5.07542 0.440841 0.010462 0.169373 4.19363 6.22077 5.54145 0.075213 0.167739 0.133471 3.15950 8.36073 3.97442 0.129833 0.228099 -0.451384 3.74189 8.54834 6.53922 -0.044315 0.162000 -0.055060 1.55310 7.39027 5.75012 0.516598 -0.038710 -0.103104 2.30390 4.56815 5.75624 0.218858 -0.122097 -0.057357 3.54941 2.52523 6.31258 -0.176350 -0.275632 0.279255 5.33526 6.63098 4.94583 0.187014 0.187029 -0.020519 2.39378 2.73551 4.01936 0.370544 -0.383375 -0.050014 4.11285 4.54327 4.10507 -0.181057 0.494130 -0.199158 5.51983 3.01393 5.06648 -1.067646 0.023104 -0.207795 ----------------------------------------------------------------------------------- total drift: -0.000039 -0.024153 0.021674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6674141383 eV energy without entropy= -59.6285522883 energy(sigma->0) = -59.65446019 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.487 2.060 2 0.594 0.889 0.499 1.982 3 1.103 1.767 0.029 2.899 4 1.477 3.748 0.007 5.232 5 1.478 3.737 0.006 5.222 6 1.478 3.737 0.006 5.221 7 1.473 3.750 0.005 5.228 8 1.477 3.747 0.006 5.229 9 1.498 3.630 0.015 5.143 10 1.474 3.751 0.006 5.231 11 1.484 3.713 0.005 5.203 12 1.489 3.605 0.001 5.095 -------------------------------------------------- tot 15.66 37.01 1.07 53.74 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): 206.476 User time (sec): 205.332 System time (sec): 1.144 Elapsed time (sec): 206.997 Maximum memory used (kb): 917300. Average memory used (kb): N/A Minor page faults: 193044 Major page faults: 0 Voluntary context switches: 4984