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 01:41:15 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 0.304 0.770 0.538- 4 1.57 5 1.58 6 1.58 3 1.81 2 0.311 0.366 0.509- 8 1.56 10 1.57 7 1.59 11 1.61 3 0.397 0.614 0.541- 9 1.36 1 1.81 4 0.315 0.842 0.399- 1 1.57 5 0.381 0.847 0.652- 1 1.58 6 0.154 0.742 0.577- 1 1.58 7 0.210 0.461 0.587- 2 1.59 8 0.365 0.267 0.616- 2 1.56 9 0.521 0.644 0.494- 3 1.36 10 0.222 0.301 0.397- 2 1.57 11 0.433 0.418 0.419- 2 1.61 12 0.610 0.300 0.519- 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) 0.304406000 0.769857370 0.538049880 0.311197670 0.365904720 0.508949650 0.396826610 0.613696280 0.541420190 0.315029070 0.842498330 0.398904450 0.381387610 0.846701160 0.652131620 0.154006690 0.742434230 0.576993920 0.209663340 0.460613060 0.586727220 0.365470390 0.267062480 0.616045070 0.520649170 0.644442950 0.493509510 0.221923160 0.301433040 0.397056240 0.433445510 0.418176770 0.418960580 0.610398510 0.299931410 0.518522420 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) 0.30440600 0.76985737 0.53804988 0.31119767 0.36590472 0.50894965 0.39682661 0.61369628 0.54142019 0.31502907 0.84249833 0.39890445 0.38138761 0.84670116 0.65213162 0.15400669 0.74243423 0.57699392 0.20966334 0.46061306 0.58672722 0.36547039 0.26706248 0.61604507 0.52064917 0.64444295 0.49350951 0.22192316 0.30143304 0.39705624 0.43344551 0.41817677 0.41896058 0.61039851 0.29993141 0.51852242 position of ions in cartesian coordinates (Angst): 3.04406000 7.69857370 5.38049880 3.11197670 3.65904720 5.08949650 3.96826610 6.13696280 5.41420190 3.15029070 8.42498330 3.98904450 3.81387610 8.46701160 6.52131620 1.54006690 7.42434230 5.76993920 2.09663340 4.60613060 5.86727220 3.65470390 2.67062480 6.16045070 5.20649170 6.44442950 4.93509510 2.21923160 3.01433040 3.97056240 4.33445510 4.18176770 4.18960580 6.10398510 2.99931410 5.18522420 -------------------------------------------------------------------------------------------------------- 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 2274 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8019369E+03 (-0.2584051E+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 = 1624.63006547 -Hartree energ DENC = -7121.96574367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88983429 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01672730 eigenvalues EBANDS = -448.44780864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.93694340 eV energy without entropy = 801.92021610 energy(sigma->0) = 801.93136763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6985664E+03 (-0.6825716E+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 = 1624.63006547 -Hartree energ DENC = -7121.96574367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88983429 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00932805 eigenvalues EBANDS = -1146.98816453 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.37053215 eV energy without entropy = 103.37986021 energy(sigma->0) = 103.37364150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1649337E+03 (-0.1641096E+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 = 1624.63006547 -Hartree energ DENC = -7121.96574367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88983429 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00890906 eigenvalues EBANDS = -1311.94014572 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.56321193 eV energy without entropy = -61.57212099 energy(sigma->0) = -61.56618161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4475671E+01 (-0.4458960E+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 = 1624.63006547 -Hartree energ DENC = -7121.96574367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88983429 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165436 eigenvalues EBANDS = -1316.41856209 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.03888299 eV energy without entropy = -66.05053735 energy(sigma->0) = -66.04276778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.8081446E-01 (-0.8069069E-01) number of electron 76.0000100 magnetization augmentation part 12.0931253 magnetization Broyden mixing: rms(total) = 0.21043E+01 rms(broyden)= 0.21003E+01 rms(prec ) = 0.25818E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7121.96574367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.88983429 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1316.49931852 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.11969745 eV energy without entropy = -66.13129378 energy(sigma->0) = -66.12356289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.1805921E+01 (-0.9536446E+01) number of electron 76.0000011 magnetization augmentation part 11.0032095 magnetization Broyden mixing: rms(total) = 0.20592E+01 rms(broyden)= 0.20544E+01 rms(prec ) = 0.27077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5182 0.5182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7223.68508169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87516124 PAW double counting = 6588.27439461 -6603.26959284 entropy T*S EENTRO = -0.09871421 eigenvalues EBANDS = -1216.77251251 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.31377615 eV energy without entropy = -64.21506194 energy(sigma->0) = -64.28087141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3575970E+01 (-0.4456379E+01) number of electron 76.0000101 magnetization augmentation part 11.3138465 magnetization Broyden mixing: rms(total) = 0.10774E+01 rms(broyden)= 0.10716E+01 rms(prec ) = 0.14471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8524 1.3639 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7223.21500189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62088461 PAW double counting = 7100.41116693 -7114.42012082 entropy T*S EENTRO = 0.01159687 eigenvalues EBANDS = -1214.50890071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.73780576 eV energy without entropy = -60.74940263 energy(sigma->0) = -60.74167138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.1485563E+01 (-0.3066695E+00) number of electron 76.0000039 magnetization augmentation part 11.0608041 magnetization Broyden mixing: rms(total) = 0.97118E+00 rms(broyden)= 0.96797E+00 rms(prec ) = 0.13750E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 1.4096 0.7771 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7234.05010329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46342301 PAW double counting = 8252.38747886 -8265.65722749 entropy T*S EENTRO = -0.12314733 eigenvalues EBANDS = -1203.63523549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25224248 eV energy without entropy = -59.12909515 energy(sigma->0) = -59.21119337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.9209815E+00 (-0.1467796E+01) number of electron 76.0000101 magnetization augmentation part 11.2683059 magnetization Broyden mixing: rms(total) = 0.77331E+00 rms(broyden)= 0.76935E+00 rms(prec ) = 0.11788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 2.0648 0.9178 0.6365 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7235.94420081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47335474 PAW double counting = 8605.29490363 -8618.15403516 entropy T*S EENTRO = 0.01178590 eigenvalues EBANDS = -1203.21760157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.17322402 eV energy without entropy = -60.18500992 energy(sigma->0) = -60.17715266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.9331760E+00 (-0.8739782E-01) number of electron 76.0000089 magnetization augmentation part 11.2091629 magnetization Broyden mixing: rms(total) = 0.45766E+00 rms(broyden)= 0.45627E+00 rms(prec ) = 0.68545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 2.0659 1.0735 0.2600 0.5370 0.5370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.40385949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84778460 PAW double counting = 9209.36099101 -9221.74624005 entropy T*S EENTRO = 0.03389168 eigenvalues EBANDS = -1198.69518502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24004801 eV energy without entropy = -59.27393969 energy(sigma->0) = -59.25134524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) : 0.6416191E-01 (-0.6307040E-02) number of electron 76.0000088 magnetization augmentation part 11.2158689 magnetization Broyden mixing: rms(total) = 0.42836E+00 rms(broyden)= 0.42829E+00 rms(prec ) = 0.65832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 1.9949 1.2121 0.8510 0.8510 0.2569 0.5556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7239.90913243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84903356 PAW double counting = 9243.58771434 -9255.88656214 entropy T*S EENTRO = 0.02876556 eigenvalues EBANDS = -1199.20827424 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17588610 eV energy without entropy = -59.20465166 energy(sigma->0) = -59.18547462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.2330050E-01 (-0.4431396E-01) number of electron 76.0000057 magnetization augmentation part 11.1205003 magnetization Broyden mixing: rms(total) = 0.44399E+00 rms(broyden)= 0.43982E+00 rms(prec ) = 0.64957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 2.0364 1.2249 0.7409 0.7409 0.5262 0.2552 0.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7239.71116737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87175251 PAW double counting = 9249.18288118 -9261.43110083 entropy T*S EENTRO = -0.10939214 eigenvalues EBANDS = -1199.31812819 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.15258560 eV energy without entropy = -59.04319345 energy(sigma->0) = -59.11612155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) : 0.6539008E-02 (-0.1841748E-01) number of electron 76.0000081 magnetization augmentation part 11.1936328 magnetization Broyden mixing: rms(total) = 0.22805E+00 rms(broyden)= 0.22559E+00 rms(prec ) = 0.36045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 2.2288 1.8401 0.9988 0.6003 0.6003 0.6177 0.2551 0.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.20442102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87711937 PAW double counting = 9256.30988283 -9268.55028201 entropy T*S EENTRO = -0.02179900 eigenvalues EBANDS = -1198.91911600 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14604659 eV energy without entropy = -59.12424759 energy(sigma->0) = -59.13878025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1832169E+00 (-0.1558896E+00) number of electron 76.0000031 magnetization augmentation part 11.0455348 magnetization Broyden mixing: rms(total) = 0.10436E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.16050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 2.2203 1.8392 1.0209 0.6631 0.6631 0.5612 0.2557 0.3488 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.53069697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92439456 PAW double counting = 9274.00019499 -9286.18450618 entropy T*S EENTRO = -0.12570363 eigenvalues EBANDS = -1198.77551549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.32926347 eV energy without entropy = -59.20355984 energy(sigma->0) = -59.28736226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) : 0.2014132E+00 (-0.1358561E+00) number of electron 76.0000088 magnetization augmentation part 11.2142123 magnetization Broyden mixing: rms(total) = 0.41798E+00 rms(broyden)= 0.41145E+00 rms(prec ) = 0.64293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 2.3346 1.8960 1.0100 0.7221 0.7221 0.6362 0.6362 0.2589 0.3025 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7241.14875157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95078551 PAW double counting = 9262.92785269 -9275.12929651 entropy T*S EENTRO = 0.02092087 eigenvalues EBANDS = -1198.11193050 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12785026 eV energy without entropy = -59.14877113 energy(sigma->0) = -59.13482389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.3703621E-01 (-0.3417201E-02) number of electron 76.0000080 magnetization augmentation part 11.1874559 magnetization Broyden mixing: rms(total) = 0.22204E+00 rms(broyden)= 0.22186E+00 rms(prec ) = 0.34070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 2.2468 2.1967 0.9874 0.7147 0.7147 0.6590 0.6590 0.2562 0.3782 0.3782 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7241.48286207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93926066 PAW double counting = 9261.04910445 -9273.24654252 entropy T*S EENTRO = -0.01946349 eigenvalues EBANDS = -1197.76695275 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.16488647 eV energy without entropy = -59.14542298 energy(sigma->0) = -59.15839864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1088765E-01 (-0.2403148E-02) number of electron 76.0000087 magnetization augmentation part 11.2083414 magnetization Broyden mixing: rms(total) = 0.36301E+00 rms(broyden)= 0.36284E+00 rms(prec ) = 0.56521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8838 2.5698 2.1154 1.0186 0.8307 0.8307 0.7588 0.7588 0.5105 0.4330 0.2566 0.3403 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7241.34801623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93020752 PAW double counting = 9247.27211656 -9259.46711376 entropy T*S EENTRO = 0.00706061 eigenvalues EBANDS = -1197.93259807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17577412 eV energy without entropy = -59.18283473 energy(sigma->0) = -59.17812766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2544217E-01 (-0.7605741E-02) number of electron 76.0000072 magnetization augmentation part 11.1626370 magnetization Broyden mixing: rms(total) = 0.24767E-01 rms(broyden)= 0.14347E-01 rms(prec ) = 0.20110E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 2.7540 2.2446 1.0664 1.0664 1.0504 0.7128 0.7128 0.5839 0.5839 0.2560 0.3119 0.3119 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7241.30370897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93873554 PAW double counting = 9246.32868764 -9258.51855198 entropy T*S EENTRO = -0.06110500 eigenvalues EBANDS = -1197.89695843 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.15033196 eV energy without entropy = -59.08922696 energy(sigma->0) = -59.12996362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1960422E-01 (-0.2129818E-02) number of electron 76.0000079 magnetization augmentation part 11.1846725 magnetization Broyden mixing: rms(total) = 0.16496E+00 rms(broyden)= 0.16481E+00 rms(prec ) = 0.25619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9932 2.9981 2.1345 2.1345 1.0355 0.9665 0.9665 0.7397 0.7397 0.5579 0.5579 0.2561 0.3193 0.3193 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7241.16328626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91707259 PAW double counting = 9239.13554090 -9251.32719119 entropy T*S EENTRO = -0.03539549 eigenvalues EBANDS = -1198.05924599 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.16993618 eV energy without entropy = -59.13454069 energy(sigma->0) = -59.15813768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.1931314E-02 (-0.4063253E-03) number of electron 76.0000078 magnetization augmentation part 11.1798248 magnetization Broyden mixing: rms(total) = 0.13626E+00 rms(broyden)= 0.13620E+00 rms(prec ) = 0.21033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0517 3.7826 2.4917 1.8876 1.1354 1.1354 1.0462 0.7283 0.7283 0.5890 0.5890 0.5935 0.2561 0.3167 0.3167 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7241.17403496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91820336 PAW double counting = 9244.56487558 -9256.75818856 entropy T*S EENTRO = -0.03822866 eigenvalues EBANDS = -1198.04320089 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.16800486 eV energy without entropy = -59.12977621 energy(sigma->0) = -59.15526198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.1017657E-02 (-0.1102168E-02) number of electron 76.0000072 magnetization augmentation part 11.1635166 magnetization Broyden mixing: rms(total) = 0.16619E-01 rms(broyden)= 0.13809E-01 rms(prec ) = 0.16160E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 4.6220 2.6673 2.1742 1.1665 1.1665 0.9466 0.9466 0.7299 0.7299 0.5602 0.5602 0.5056 0.2561 0.3169 0.3169 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.99941461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91256959 PAW double counting = 9242.44068845 -9254.63392543 entropy T*S EENTRO = -0.06281262 eigenvalues EBANDS = -1198.18666184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.16698721 eV energy without entropy = -59.10417459 energy(sigma->0) = -59.14604967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3934973E-02 (-0.9444230E-04) number of electron 76.0000073 magnetization augmentation part 11.1676383 magnetization Broyden mixing: rms(total) = 0.31578E-01 rms(broyden)= 0.31552E-01 rms(prec ) = 0.48864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1241 4.7589 2.7637 2.3201 1.3455 1.1018 0.9842 0.9842 0.7255 0.7255 0.5930 0.5930 0.6147 0.5300 0.2561 0.3169 0.3169 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.99598030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90904886 PAW double counting = 9247.19528367 -9259.38806621 entropy T*S EENTRO = -0.05653893 eigenvalues EBANDS = -1198.19723852 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17092218 eV energy without entropy = -59.11438325 energy(sigma->0) = -59.15207587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1515328E-03 (-0.4599461E-04) number of electron 76.0000072 magnetization augmentation part 11.1641165 magnetization Broyden mixing: rms(total) = 0.44205E-02 rms(broyden)= 0.40941E-02 rms(prec ) = 0.54899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 5.6611 2.7848 2.3331 1.7219 1.0324 1.0324 1.0146 0.9523 0.7263 0.7263 0.5802 0.5802 0.5427 0.2561 0.3169 0.3169 0.4085 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.97827068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90864872 PAW double counting = 9248.13305500 -9260.32591900 entropy T*S EENTRO = -0.06091848 eigenvalues EBANDS = -1198.21023852 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17107371 eV energy without entropy = -59.11015524 energy(sigma->0) = -59.15076756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.4142492E-03 (-0.3197615E-05) number of electron 76.0000072 magnetization augmentation part 11.1635584 magnetization Broyden mixing: rms(total) = 0.28278E-02 rms(broyden)= 0.27390E-02 rms(prec ) = 0.41562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 6.3979 2.8823 2.3923 2.1183 1.0084 1.0084 1.0488 1.0488 0.9649 0.7256 0.7256 0.5798 0.5798 0.5456 0.1794 0.2561 0.3169 0.3169 0.3815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.96322500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90776043 PAW double counting = 9247.80654533 -9259.99956777 entropy T*S EENTRO = -0.06182214 eigenvalues EBANDS = -1198.22374807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17148796 eV energy without entropy = -59.10966582 energy(sigma->0) = -59.15088058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.1880710E-03 (-0.2827684E-05) number of electron 76.0000072 magnetization augmentation part 11.1629169 magnetization Broyden mixing: rms(total) = 0.79747E-02 rms(broyden)= 0.79622E-02 rms(prec ) = 0.12304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 6.8865 3.1050 2.4877 2.0117 1.4835 1.0144 1.0144 1.1269 1.1269 0.7255 0.7255 0.8204 0.5812 0.5812 0.5349 0.2561 0.3169 0.3169 0.1794 0.3801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.95303506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90727123 PAW double counting = 9247.67338037 -9259.86621148 entropy T*S EENTRO = -0.06257294 eigenvalues EBANDS = -1198.23307741 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17167603 eV energy without entropy = -59.10910309 energy(sigma->0) = -59.15081839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.6674910E-04 (-0.8719181E-05) number of electron 76.0000072 magnetization augmentation part 11.1642328 magnetization Broyden mixing: rms(total) = 0.24665E-02 rms(broyden)= 0.23989E-02 rms(prec ) = 0.36437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 7.2441 3.4554 2.5624 2.3168 1.7803 1.0220 1.0220 1.0552 1.0552 0.7256 0.7256 0.9048 0.5845 0.5845 0.6154 0.5260 0.1794 0.2561 0.3169 0.3169 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.94737005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90685392 PAW double counting = 9247.32670601 -9259.51940627 entropy T*S EENTRO = -0.06121519 eigenvalues EBANDS = -1198.23988044 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17174278 eV energy without entropy = -59.11052759 energy(sigma->0) = -59.15133772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4512497E-04 (-0.1017195E-05) number of electron 76.0000072 magnetization augmentation part 11.1638167 magnetization Broyden mixing: rms(total) = 0.10013E-02 rms(broyden)= 0.99634E-03 rms(prec ) = 0.14986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 7.5610 3.6924 2.6563 2.2378 1.4809 1.3065 1.3065 1.1361 1.0111 1.0111 0.7256 0.7256 0.9030 0.7232 0.5836 0.5836 0.5308 0.2561 0.3169 0.3169 0.1794 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.95016636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90711750 PAW double counting = 9247.20061146 -9259.39343000 entropy T*S EENTRO = -0.06164406 eigenvalues EBANDS = -1198.23684570 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17178791 eV energy without entropy = -59.11014385 energy(sigma->0) = -59.15123989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.1332441E-04 (-0.1765388E-06) number of electron 76.0000072 magnetization augmentation part 11.1636524 magnetization Broyden mixing: rms(total) = 0.22222E-02 rms(broyden)= 0.22201E-02 rms(prec ) = 0.33958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 7.6604 4.3351 2.7764 2.3679 2.0098 1.2564 1.2564 1.0056 1.0056 1.0535 0.9572 0.9572 0.7257 0.7257 0.6900 0.5839 0.5839 0.5299 0.1794 0.2561 0.3169 0.3169 0.3803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = -7240.95238500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90728661 PAW double counting = 9247.18583937 -9259.37865864 entropy T*S EENTRO = -0.06183302 eigenvalues EBANDS = -1198.23461980 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17180123 eV energy without entropy = -59.10996821 energy(sigma->0) = -59.15119023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) :-0.7139554E-05 (-0.4393763E-06) number of electron 76.0000072 magnetization augmentation part 11.1636524 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1624.63006547 -Hartree energ DENC = 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-407.44221 -408.01499 -408.38969 0.20070 -0.03468 -0.36304 Local -3888.65449 -8156.41715 -88.38159 145.91501 -148.80091 316.27552 n-local -301.26610 -309.72255 -300.46088 -0.61653 0.47142 0.40892 augment 148.14279 154.54139 150.18430 -0.98387 0.34083 1.04868 Kinetic 1596.46537 1652.25714 1615.75462 -8.39072 0.82616 10.11726 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3022704 -6.7958263 -9.5181485 0.7848454 0.4418406 0.8773195 in kB -14.9038867 -10.8881188 -15.2497618 1.2574614 0.7079069 1.4056214 external PRESSURE = -13.6805891 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 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-.997E+01 -.701E+00 -.635E+00 -.245E-01 0.158E-01 0.313E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.04406 7.69857 5.38050 -0.061604 -0.101345 0.091814 3.11198 3.65905 5.08950 0.198837 0.238967 -0.505717 3.96827 6.13696 5.41420 0.319869 0.112999 0.199219 3.15029 8.42498 3.98904 -0.006980 0.114155 -0.147717 3.81388 8.46701 6.52132 -0.046185 0.431437 0.188301 1.54007 7.42434 5.76994 0.128696 0.033863 -0.050366 2.09663 4.60613 5.86727 -0.116688 0.185904 -0.049894 3.65470 2.67062 6.16045 0.106610 -0.640253 0.557144 5.20649 6.44443 4.93510 0.069246 0.247161 0.008085 2.21923 3.01433 3.97056 -0.541829 -0.637091 -0.297935 4.33446 4.18177 4.18961 -0.345098 0.160858 -0.023271 6.10399 2.99931 5.18522 0.295127 -0.146656 0.030337 ----------------------------------------------------------------------------------- total drift: -0.006367 0.016327 0.030311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1718083723 eV energy without entropy= -59.1104130298 energy(sigma->0) = -59.15134326 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.954 0.500 2.093 2 0.613 0.960 0.563 2.136 3 1.083 1.827 0.028 2.938 4 1.477 3.745 0.006 5.228 5 1.477 3.743 0.006 5.227 6 1.477 3.743 0.006 5.226 7 1.475 3.752 0.006 5.234 8 1.476 3.758 0.007 5.240 9 1.497 3.628 0.015 5.140 10 1.474 3.761 0.006 5.241 11 1.482 3.728 0.006 5.216 12 1.495 3.557 0.000 5.053 -------------------------------------------------- tot 15.67 37.16 1.15 53.97 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): 201.105 User time (sec): 199.493 System time (sec): 1.612 Elapsed time (sec): 201.308 Maximum memory used (kb): 918568. Average memory used (kb): N/A Minor page faults: 206631 Major page faults: 0 Voluntary context switches: 4088