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 01:16:33 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.304 0.769 0.538- 6 1.57 5 1.59 4 1.59 3 1.82 2 0.315 0.367 0.510- 10 1.59 8 1.59 11 1.60 7 1.61 3 0.394 0.612 0.537- 9 1.36 1 1.82 4 0.316 0.845 0.398- 1 1.59 5 0.384 0.846 0.651- 1 1.59 6 0.155 0.740 0.578- 1 1.57 7 0.211 0.460 0.591- 2 1.61 8 0.366 0.263 0.619- 2 1.59 9 0.519 0.643 0.493- 3 1.36 10 0.227 0.303 0.394- 2 1.59 11 0.437 0.420 0.420- 2 1.60 12 0.598 0.304 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) 0.303849890 0.769482250 0.537526100 0.314860680 0.367062180 0.509695830 0.393976000 0.611537030 0.536894970 0.316329830 0.844733300 0.398419670 0.383516740 0.845892120 0.651383510 0.154511720 0.740365550 0.577633870 0.211496700 0.460429340 0.590605330 0.365563720 0.262990530 0.619060900 0.518790990 0.643131930 0.492590570 0.226501080 0.303007850 0.394189730 0.436696070 0.420153520 0.420183650 0.598310310 0.303966190 0.519086630 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) 0.30384989 0.76948225 0.53752610 0.31486068 0.36706218 0.50969583 0.39397600 0.61153703 0.53689497 0.31632983 0.84473330 0.39841967 0.38351674 0.84589212 0.65138351 0.15451172 0.74036555 0.57763387 0.21149670 0.46042934 0.59060533 0.36556372 0.26299053 0.61906090 0.51879099 0.64313193 0.49259057 0.22650108 0.30300785 0.39418973 0.43669607 0.42015352 0.42018365 0.59831031 0.30396619 0.51908663 position of ions in cartesian coordinates (Angst): 3.03849890 7.69482250 5.37526100 3.14860680 3.67062180 5.09695830 3.93976000 6.11537030 5.36894970 3.16329830 8.44733300 3.98419670 3.83516740 8.45892120 6.51383510 1.54511720 7.40365550 5.77633870 2.11496700 4.60429340 5.90605330 3.65563720 2.62990530 6.19060900 5.18790990 6.43131930 4.92590570 2.26501080 3.03007850 3.94189730 4.36696070 4.20153520 4.20183650 5.98310310 3.03966190 5.19086630 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4064 (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) : 0.8011853E+03 (-0.2580646E+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 = 1660.81238230 -Hartree energ DENC = -7162.82452093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81117889 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00860244 eigenvalues EBANDS = -444.43617664 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.18533472 eV energy without entropy = 801.17673228 energy(sigma->0) = 801.18246724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6976831E+03 (-0.6816635E+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 = 1660.81238230 -Hartree energ DENC = -7162.82452093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81117889 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00300750 eigenvalues EBANDS = -1142.10762953 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.50227188 eV energy without entropy = 103.50527938 energy(sigma->0) = 103.50327438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1649428E+03 (-0.1641439E+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 = 1660.81238230 -Hartree energ DENC = -7162.82452093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81117889 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00338779 eigenvalues EBANDS = -1307.05687191 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.44057520 eV energy without entropy = -61.44396299 energy(sigma->0) = -61.44170446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4408315E+01 (-0.4394141E+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 = 1660.81238230 -Hartree energ DENC = -7162.82452093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81117889 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165887 eigenvalues EBANDS = -1311.47345764 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.84888985 eV energy without entropy = -65.86054873 energy(sigma->0) = -65.85277614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.8727070E-01 (-0.8712998E-01) number of electron 76.0000033 magnetization augmentation part 12.0878389 magnetization Broyden mixing: rms(total) = 0.20598E+01 rms(broyden)= 0.20556E+01 rms(prec ) = 0.25472E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7162.82452093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81117889 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1311.56066579 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.93616055 eV energy without entropy = -65.94775687 energy(sigma->0) = -65.94002599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) : 0.1727572E+01 (-0.9623860E+01) number of electron 76.0000022 magnetization augmentation part 10.9793005 magnetization Broyden mixing: rms(total) = 0.21038E+01 rms(broyden)= 0.20975E+01 rms(prec ) = 0.27386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4939 0.4939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7264.62821883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76789884 PAW double counting = 6520.41266709 -6535.37137870 entropy T*S EENTRO = -0.03455470 eigenvalues EBANDS = -1211.89988883 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.20858905 eV energy without entropy = -64.17403435 energy(sigma->0) = -64.19707082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.3860494E+01 (-0.4509811E+01) number of electron 76.0000032 magnetization augmentation part 11.2966523 magnetization Broyden mixing: rms(total) = 0.10524E+01 rms(broyden)= 0.10444E+01 rms(prec ) = 0.14116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 1.3336 0.3393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7262.97002198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52119025 PAW double counting = 6983.63349982 -6997.59343040 entropy T*S EENTRO = 0.01159819 eigenvalues EBANDS = -1210.49581739 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.34809545 eV energy without entropy = -60.35969363 energy(sigma->0) = -60.35196151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.1010748E+01 (-0.6422175E+00) number of electron 76.0000010 magnetization augmentation part 11.0181489 magnetization Broyden mixing: rms(total) = 0.12277E+01 rms(broyden)= 0.12237E+01 rms(prec ) = 0.17707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 1.3218 0.6035 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7273.00841488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27939148 PAW double counting = 8028.99518336 -8042.18172666 entropy T*S EENTRO = -0.13353378 eigenvalues EBANDS = -1200.83313321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33734760 eV energy without entropy = -59.20381382 energy(sigma->0) = -59.29283634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) :-0.4294813E+00 (-0.1566444E+01) number of electron 76.0000031 magnetization augmentation part 11.2481058 magnetization Broyden mixing: rms(total) = 0.75057E+00 rms(broyden)= 0.74477E+00 rms(prec ) = 0.11348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 2.0339 0.9382 0.5468 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7274.14707460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26973337 PAW double counting = 8231.12023291 -8244.01792183 entropy T*S EENTRO = 0.01200829 eigenvalues EBANDS = -1200.54869309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76682885 eV energy without entropy = -59.77883715 energy(sigma->0) = -59.77083162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) : 0.6592035E+00 (-0.2564965E+00) number of electron 76.0000033 magnetization augmentation part 11.1017723 magnetization Broyden mixing: rms(total) = 0.60831E+00 rms(broyden)= 0.60089E+00 rms(prec ) = 0.71930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 1.9869 1.0580 0.4193 0.4193 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7278.83175633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63854434 PAW double counting = 8900.57292968 -8912.85746211 entropy T*S EENTRO = 0.02140011 eigenvalues EBANDS = -1196.19616709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10762532 eV energy without entropy = -59.12902543 energy(sigma->0) = -59.11475869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2210951E+00 (-0.4976615E+00) number of electron 76.0000030 magnetization augmentation part 11.2576481 magnetization Broyden mixing: rms(total) = 0.70781E+00 rms(broyden)= 0.70345E+00 rms(prec ) = 0.11072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 2.1664 1.0338 0.9090 0.2182 0.4384 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7278.24214931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60893826 PAW double counting = 8897.43692994 -8909.66160091 entropy T*S EENTRO = 0.04387946 eigenvalues EBANDS = -1197.05960396 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.32872045 eV energy without entropy = -59.37259991 energy(sigma->0) = -59.34334693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.3162282E+00 (-0.1475279E+00) number of electron 76.0000031 magnetization augmentation part 11.1307697 magnetization Broyden mixing: rms(total) = 0.22389E+00 rms(broyden)= 0.21931E+00 rms(prec ) = 0.26465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8447 2.2153 1.2366 0.9972 0.4983 0.4983 0.2112 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.57496046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71519408 PAW double counting = 8975.90003975 -8988.06265894 entropy T*S EENTRO = -0.03001102 eigenvalues EBANDS = -1195.50498172 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.01249222 eV energy without entropy = -58.98248119 energy(sigma->0) = -59.00248854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.7536521E-02 (-0.4008824E-02) number of electron 76.0000027 magnetization augmentation part 11.1357979 magnetization Broyden mixing: rms(total) = 0.10724E+00 rms(broyden)= 0.10633E+00 rms(prec ) = 0.14065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 2.2523 1.5401 0.9734 0.5617 0.5617 0.2161 0.4053 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.70885337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72054890 PAW double counting = 8980.98138120 -8993.10710276 entropy T*S EENTRO = -0.03690201 eigenvalues EBANDS = -1195.41398678 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.02002874 eV energy without entropy = -58.98312673 energy(sigma->0) = -59.00772807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) :-0.8863512E-02 (-0.3535734E-02) number of electron 76.0000029 magnetization augmentation part 11.1560733 magnetization Broyden mixing: rms(total) = 0.64774E-01 rms(broyden)= 0.63288E-01 rms(prec ) = 0.99227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8726 2.3411 1.7324 0.9919 0.6821 0.6821 0.4539 0.4539 0.2156 0.3003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.57467032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71096708 PAW double counting = 8972.73870408 -8984.82355191 entropy T*S EENTRO = -0.02781346 eigenvalues EBANDS = -1195.59741379 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.02889225 eV energy without entropy = -59.00107879 energy(sigma->0) = -59.01962110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.6595286E-02 (-0.2419897E-02) number of electron 76.0000025 magnetization augmentation part 11.1346162 magnetization Broyden mixing: rms(total) = 0.12892E+00 rms(broyden)= 0.12840E+00 rms(prec ) = 0.19347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 2.3553 1.9299 1.0569 0.9093 0.9093 0.4835 0.4835 0.2159 0.3613 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.55054181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71378335 PAW double counting = 8966.40867158 -8978.47388566 entropy T*S EENTRO = -0.05560336 eigenvalues EBANDS = -1195.62279771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.03548753 eV energy without entropy = -58.97988418 energy(sigma->0) = -59.01695308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 879 total energy-change (2. order) :-0.1773033E-01 (-0.1396323E-01) number of electron 76.0000029 magnetization augmentation part 11.1910049 magnetization Broyden mixing: rms(total) = 0.32420E+00 rms(broyden)= 0.32315E+00 rms(prec ) = 0.50173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 2.4520 2.0484 1.2143 0.9078 0.7770 0.7770 0.2159 0.4308 0.4308 0.3218 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.63978204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70772579 PAW double counting = 8950.45627394 -8962.52183798 entropy T*S EENTRO = 0.02127961 eigenvalues EBANDS = -1195.62176327 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05321787 eV energy without entropy = -59.07449747 energy(sigma->0) = -59.06031107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2333982E-01 (-0.9971969E-02) number of electron 76.0000027 magnetization augmentation part 11.1431961 magnetization Broyden mixing: rms(total) = 0.53613E-01 rms(broyden)= 0.50448E-01 rms(prec ) = 0.76695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 2.6572 2.1003 1.1981 1.1981 1.1200 0.6829 0.6829 0.2159 0.4175 0.4175 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.55643644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71867215 PAW double counting = 8946.27450692 -8958.33537984 entropy T*S EENTRO = -0.04399848 eigenvalues EBANDS = -1195.63212844 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.02987804 eV energy without entropy = -58.98587956 energy(sigma->0) = -59.01521188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1093675E-01 (-0.6557847E-03) number of electron 76.0000027 magnetization augmentation part 11.1551251 magnetization Broyden mixing: rms(total) = 0.46900E-01 rms(broyden)= 0.46833E-01 rms(prec ) = 0.73526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 2.7464 2.1592 1.6093 1.1429 1.1429 0.9587 0.7083 0.7083 0.2159 0.4180 0.4180 0.3184 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.55487381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70951637 PAW double counting = 8943.36198752 -8955.42513909 entropy T*S EENTRO = -0.02947032 eigenvalues EBANDS = -1195.64772154 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04081479 eV energy without entropy = -59.01134447 energy(sigma->0) = -59.03099135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.2615503E-02 (-0.6063429E-03) number of electron 76.0000027 magnetization augmentation part 11.1439251 magnetization Broyden mixing: rms(total) = 0.47869E-01 rms(broyden)= 0.47557E-01 rms(prec ) = 0.72089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 3.1230 2.3440 2.0936 1.1411 1.1411 1.0325 0.7048 0.7048 0.2159 0.4804 0.4289 0.4289 0.3165 0.3165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.41936843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70410623 PAW double counting = 8942.76502660 -8954.83033110 entropy T*S EENTRO = -0.04406945 eigenvalues EBANDS = -1195.76368022 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04343029 eV energy without entropy = -58.99936084 energy(sigma->0) = -59.02874047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2405801E-02 (-0.2050162E-03) number of electron 76.0000026 magnetization augmentation part 11.1375706 magnetization Broyden mixing: rms(total) = 0.94449E-01 rms(broyden)= 0.94352E-01 rms(prec ) = 0.14513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 4.0712 2.5345 2.0296 1.2091 1.2091 1.0384 0.7400 0.7400 0.6350 0.2159 0.4146 0.4146 0.3181 0.3181 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.38335712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70280096 PAW double counting = 8944.05312309 -8956.12230126 entropy T*S EENTRO = -0.05034354 eigenvalues EBANDS = -1195.79064431 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04583609 eV energy without entropy = -58.99549255 energy(sigma->0) = -59.02905491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1995654E-02 (-0.9946677E-03) number of electron 76.0000027 magnetization augmentation part 11.1525511 magnetization Broyden mixing: rms(total) = 0.29313E-01 rms(broyden)= 0.28521E-01 rms(prec ) = 0.44040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 4.3634 2.5852 2.3490 1.5827 1.0865 0.9316 0.9316 0.7487 0.7487 0.7398 0.2159 0.4177 0.4177 0.3181 0.3181 0.3974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.38817064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70073292 PAW double counting = 8944.89970713 -8956.97159505 entropy T*S EENTRO = -0.03228527 eigenvalues EBANDS = -1195.79711560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04384044 eV energy without entropy = -59.01155517 energy(sigma->0) = -59.03307868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.2132431E-02 (-0.1009701E-03) number of electron 76.0000027 magnetization augmentation part 11.1482144 magnetization Broyden mixing: rms(total) = 0.65840E-02 rms(broyden)= 0.65190E-02 rms(prec ) = 0.96748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 5.2965 2.7739 2.2695 1.7945 1.0710 1.0710 1.0030 0.9331 0.7387 0.7387 0.6623 0.2159 0.4165 0.4165 0.3182 0.3182 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.36648536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69963802 PAW double counting = 8947.65859021 -8959.72963535 entropy T*S EENTRO = -0.03717468 eigenvalues EBANDS = -1195.81579180 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04597287 eV energy without entropy = -59.00879819 energy(sigma->0) = -59.03358131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.3469256E-03 (-0.7122849E-05) number of electron 76.0000027 magnetization augmentation part 11.1478217 magnetization Broyden mixing: rms(total) = 0.76670E-02 rms(broyden)= 0.76371E-02 rms(prec ) = 0.11725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 5.8186 3.0587 2.2974 2.0344 1.1415 1.1415 1.0228 0.8252 0.8252 0.7241 0.7241 0.6716 0.2159 0.4168 0.4168 0.3182 0.3182 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.37249668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69952556 PAW double counting = 8948.52612695 -8960.59797108 entropy T*S EENTRO = -0.03693558 eigenvalues EBANDS = -1195.80945506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04631980 eV energy without entropy = -59.00938421 energy(sigma->0) = -59.03400793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2218346E-03 (-0.8138799E-04) number of electron 76.0000027 magnetization augmentation part 11.1520967 magnetization Broyden mixing: rms(total) = 0.26338E-01 rms(broyden)= 0.26257E-01 rms(prec ) = 0.40585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 6.4573 2.9344 2.6138 2.2071 1.1950 1.1950 1.0779 1.0779 0.9626 0.7356 0.7356 0.6368 0.2159 0.3182 0.3182 0.4159 0.4159 0.4642 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.37603606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69884791 PAW double counting = 8948.02675927 -8960.09866551 entropy T*S EENTRO = -0.03185057 eigenvalues EBANDS = -1195.81048274 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04654163 eV energy without entropy = -59.01469106 energy(sigma->0) = -59.03592477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) : 0.1346943E-03 (-0.4456649E-04) number of electron 76.0000027 magnetization augmentation part 11.1488587 magnetization Broyden mixing: rms(total) = 0.15425E-02 rms(broyden)= 0.97474E-03 rms(prec ) = 0.12404E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 7.1189 3.4440 2.5079 2.1978 1.7005 1.0814 1.0814 1.1199 1.1199 0.7330 0.7330 0.2159 0.6935 0.5952 0.5952 0.3182 0.3182 0.4161 0.4161 0.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.37047693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69929709 PAW double counting = 8947.75190893 -8959.82330308 entropy T*S EENTRO = -0.03590495 eigenvalues EBANDS = -1195.81281409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04640694 eV energy without entropy = -59.01050198 energy(sigma->0) = -59.03443862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1671299E-03 (-0.6698722E-06) number of electron 76.0000027 magnetization augmentation part 11.1489418 magnetization Broyden mixing: rms(total) = 0.10789E-02 rms(broyden)= 0.10565E-02 rms(prec ) = 0.15518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 7.3112 3.4792 2.5575 2.3236 1.7577 1.1908 1.1908 1.0366 1.0366 0.9181 0.7299 0.7299 0.6767 0.6767 0.2159 0.5435 0.3182 0.3182 0.4161 0.4161 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.37003165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69909189 PAW double counting = 8947.64652071 -8959.71788499 entropy T*S EENTRO = -0.03586005 eigenvalues EBANDS = -1195.81329606 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04657407 eV energy without entropy = -59.01071402 energy(sigma->0) = -59.03462072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3102873E-04 (-0.1976376E-06) number of electron 76.0000027 magnetization augmentation part 11.1488635 magnetization Broyden mixing: rms(total) = 0.52001E-03 rms(broyden)= 0.51295E-03 rms(prec ) = 0.65332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 7.5139 3.6343 2.8078 2.4541 2.0872 1.3220 1.3220 1.0613 1.0613 1.0849 0.7346 0.7346 0.7862 0.7862 0.2159 0.5865 0.5865 0.3182 0.3182 0.4161 0.4161 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.37052329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69909575 PAW double counting = 8947.46313221 -8959.53443921 entropy T*S EENTRO = -0.03593980 eigenvalues EBANDS = -1195.81281683 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04660510 eV energy without entropy = -59.01066529 energy(sigma->0) = -59.03462516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1781122E-04 (-0.1976490E-06) number of electron 76.0000027 magnetization augmentation part 11.1487133 magnetization Broyden mixing: rms(total) = 0.97512E-03 rms(broyden)= 0.97019E-03 rms(prec ) = 0.14975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 7.6279 4.0630 2.5554 2.5100 2.5100 1.6052 1.1975 1.1975 1.0692 1.0692 1.0326 0.7340 0.7340 0.7797 0.7797 0.2159 0.5850 0.5850 0.3182 0.3182 0.4161 0.4161 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1660.81238230 -Hartree energ DENC = -7279.37004152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69908163 PAW double counting = 8947.38814717 -8959.45943664 entropy T*S EENTRO = -0.03615446 eigenvalues EBANDS = -1195.81310518 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04662291 eV energy without entropy = -59.01046845 energy(sigma->0) = -59.03457142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.3948640E-05 (-0.3449047E-06) number of electron 76.0000027 magnetization augmentation part 11.1487133 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 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61.77858 -139.54710 E(xc) -407.10593 -407.64581 -408.07557 0.19260 -0.03736 -0.33668 Local -3789.17186 -8274.60719 -144.12613 147.51027 -110.53851 349.07849 n-local -301.71727 -310.39476 -301.29964 -0.44234 0.10273 0.01442 augment 147.98709 154.53208 150.16574 -0.88428 0.68190 0.88587 Kinetic 1595.39068 1650.97137 1614.72917 -8.40047 2.71991 9.26304 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3228002 -8.5301944 -12.1381288 1.0619779 0.7801602 -0.0573217 in kB -14.9367791 -13.6668840 -19.4474348 1.7014769 1.2499551 -0.0918395 external PRESSURE = -16.0170326 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 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-.853E-13 0.639E-13 -.113E+02 -.797E+00 0.425E-01 -.439E-01 0.284E-01 0.456E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.03850 7.69482 5.37526 0.365813 0.200340 -0.119315 3.14861 3.67062 5.09696 -0.297068 -0.585578 0.402793 3.93976 6.11537 5.36895 0.250296 0.309060 0.290618 3.16330 8.44733 3.98420 -0.129418 -0.110661 0.261031 3.83517 8.45892 6.51384 -0.255417 0.198629 -0.039320 1.54512 7.40366 5.77634 -0.010142 0.112394 -0.048185 2.11497 4.60429 5.90605 0.154774 -0.267216 -0.386125 3.65564 2.62991 6.19061 -0.352611 0.256509 -0.401943 5.18791 6.43132 4.92591 0.192673 0.285562 -0.017750 2.26501 3.03008 3.94190 -0.194694 -0.289953 0.227734 4.36696 4.20154 4.20184 -0.186098 0.114261 -0.207585 5.98310 3.03966 5.19087 0.461892 -0.223345 0.038048 ----------------------------------------------------------------------------------- total drift: 0.020710 0.000770 0.007302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.0466268550 eV energy without entropy= -59.0107526889 energy(sigma->0) = -59.03466880 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.636 0.943 0.489 2.068 2 0.605 0.921 0.521 2.047 3 1.083 1.829 0.028 2.940 4 1.477 3.739 0.006 5.222 5 1.478 3.739 0.006 5.223 6 1.477 3.743 0.006 5.227 7 1.476 3.744 0.006 5.225 8 1.476 3.741 0.006 5.223 9 1.497 3.630 0.015 5.142 10 1.474 3.752 0.006 5.232 11 1.485 3.722 0.006 5.214 12 1.496 3.561 0.000 5.057 -------------------------------------------------- tot 15.66 37.06 1.10 53.82 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 200.453 User time (sec): 199.369 System time (sec): 1.084 Elapsed time (sec): 200.672 Maximum memory used (kb): 919400. Average memory used (kb): N/A Minor page faults: 209926 Major page faults: 0 Voluntary context switches: 2921