./iterations/neb0_image08_iter21_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status: finishedvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 00:03:06 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 0.317 0.762 0.525- 5 1.57 6 1.57 4 1.59 3 1.87 2 0.332 0.324 0.539- 10 1.57 7 1.57 8 1.57 12 1.64 3 0.424 0.609 0.517- 9 1.42 11 1.47 1 1.87 4 0.318 0.856 0.396- 1 1.59 5 0.385 0.842 0.641- 1 1.57 6 0.170 0.730 0.571- 1 1.57 7 0.240 0.432 0.606- 2 1.57 8 0.316 0.200 0.634- 2 1.57 9 0.545 0.674 0.478- 3 1.42 10 0.274 0.304 0.395- 2 1.57 11 0.408 0.511 0.409- 3 1.47 12 0.496 0.329 0.536- 2 1.64 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) 0.316660240 0.762027910 0.524562630 0.331724750 0.324024770 0.538832590 0.424270390 0.609298500 0.516834780 0.317529050 0.855839820 0.395821640 0.385121410 0.842098990 0.641481850 0.169843340 0.729796430 0.571364100 0.239506610 0.432115690 0.606079980 0.316483200 0.199983750 0.634255080 0.544927050 0.673702340 0.478434050 0.274351700 0.303552520 0.394580620 0.408016780 0.510906690 0.409495040 0.495969210 0.329404390 0.535528370 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) 0.31666024 0.76202791 0.52456263 0.33172475 0.32402477 0.53883259 0.42427039 0.60929850 0.51683478 0.31752905 0.85583982 0.39582164 0.38512141 0.84209899 0.64148185 0.16984334 0.72979643 0.57136410 0.23950661 0.43211569 0.60607998 0.31648320 0.19998375 0.63425508 0.54492705 0.67370234 0.47843405 0.27435170 0.30355252 0.39458062 0.40801678 0.51090669 0.40949504 0.49596921 0.32940439 0.53552837 position of ions in cartesian coordinates (Angst): 3.16660240 7.62027910 5.24562630 3.31724750 3.24024770 5.38832590 4.24270390 6.09298500 5.16834780 3.17529050 8.55839820 3.95821640 3.85121410 8.42098990 6.41481850 1.69843340 7.29796430 5.71364100 2.39506610 4.32115690 6.06079980 3.16483200 1.99983750 6.34255080 5.44927050 6.73702340 4.78434050 2.74351700 3.03552520 3.94580620 4.08016780 5.10906690 4.09495040 4.95969210 3.29404390 5.35528370 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2261 Maximum index for augmentation-charges 4054 (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) : 0.8110368E+03 (-0.2583743E+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 = 1988.28368132 -Hartree energ DENC = -7481.94392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75746779 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00162865 eigenvalues EBANDS = -443.87591927 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 811.03679782 eV energy without entropy = 811.03516917 energy(sigma->0) = 811.03625493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.7044567E+03 (-0.6859600E+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 = 1988.28368132 -Hartree energ DENC = -7481.94392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75746779 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00507686 eigenvalues EBANDS = -1148.33610220 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.58006310 eV energy without entropy = 106.57498625 energy(sigma->0) = 106.57837082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.1691369E+03 (-0.1686994E+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 = 1988.28368132 -Hartree energ DENC = -7481.94392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75746779 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01248704 eigenvalues EBANDS = -1317.48039562 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.55682014 eV energy without entropy = -62.56930718 energy(sigma->0) = -62.56098248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5017139E+01 (-0.4994914E+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 = 1988.28368132 -Hartree energ DENC = -7481.94392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75746779 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159722 eigenvalues EBANDS = -1322.49664430 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.57395864 eV energy without entropy = -67.58555586 energy(sigma->0) = -67.57782438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5627216E-01 (-0.5610393E-01) number of electron 75.9999984 magnetization augmentation part 12.0718194 magnetization Broyden mixing: rms(total) = 0.19772E+01 rms(broyden)= 0.19730E+01 rms(prec ) = 0.22744E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7481.94392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75746779 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1322.55291558 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.63023079 eV energy without entropy = -67.64182714 energy(sigma->0) = -67.63409624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.4797089E+01 (-0.1899732E+01) number of electron 75.9999988 magnetization augmentation part 11.2327535 magnetization Broyden mixing: rms(total) = 0.10786E+01 rms(broyden)= 0.10778E+01 rms(prec ) = 0.11315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 1.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7580.73998235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36234467 PAW double counting = 6553.85700605 -6568.61791175 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1222.72237968 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.83314163 eV energy without entropy = -62.84473796 energy(sigma->0) = -62.83700707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.1667298E+00 (-0.1062225E+00) number of electron 75.9999989 magnetization augmentation part 11.2025551 magnetization Broyden mixing: rms(total) = 0.40075E+00 rms(broyden)= 0.40071E+00 rms(prec ) = 0.43607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 1.0690 1.5890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7591.85995184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18754970 PAW double counting = 8001.78309686 -8015.16900403 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1213.63588390 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66641178 eV energy without entropy = -62.67800811 energy(sigma->0) = -62.67027722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1331458E-01 (-0.9636568E-02) number of electron 75.9999989 magnetization augmentation part 11.2054357 magnetization Broyden mixing: rms(total) = 0.14034E+00 rms(broyden)= 0.14033E+00 rms(prec ) = 0.15889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 2.3570 1.0796 1.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7597.64129433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59904121 PAW double counting = 8761.68831469 -8774.27854660 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1209.04839360 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.65309721 eV energy without entropy = -62.66469352 energy(sigma->0) = -62.65696264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5586179E-02 (-0.2238236E-02) number of electron 75.9999989 magnetization augmentation part 11.2001312 magnetization Broyden mixing: rms(total) = 0.33187E-01 rms(broyden)= 0.33173E-01 rms(prec ) = 0.43519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 2.4108 1.5824 1.0038 1.0038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7602.54924307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93108144 PAW double counting = 9168.34910359 -9180.53905902 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1204.87834775 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.65868338 eV energy without entropy = -62.67027970 energy(sigma->0) = -62.66254882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1014765E-02 (-0.7178674E-03) number of electron 75.9999989 magnetization augmentation part 11.1983638 magnetization Broyden mixing: rms(total) = 0.17194E-01 rms(broyden)= 0.17179E-01 rms(prec ) = 0.25139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 2.4651 1.7725 0.9630 0.9630 0.9576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7603.70499505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97823260 PAW double counting = 9140.75927871 -9152.92154741 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1203.79844843 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.65969815 eV energy without entropy = -62.67129447 energy(sigma->0) = -62.66356359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.7131845E-03 (-0.9560946E-04) number of electron 75.9999989 magnetization augmentation part 11.1993524 magnetization Broyden mixing: rms(total) = 0.78761E-02 rms(broyden)= 0.78714E-02 rms(prec ) = 0.15878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 2.5406 2.0791 0.9636 0.9636 1.0610 1.0610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7603.95930588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98228468 PAW double counting = 9124.55712225 -9136.71025697 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1203.55803684 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66041133 eV energy without entropy = -62.67200765 energy(sigma->0) = -62.66427677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.1187478E-02 (-0.4428095E-04) number of electron 75.9999989 magnetization augmentation part 11.1994953 magnetization Broyden mixing: rms(total) = 0.37300E-02 rms(broyden)= 0.37276E-02 rms(prec ) = 0.99449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.6962 2.3778 1.4105 0.9943 0.9943 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.34845910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98899207 PAW double counting = 9103.20408459 -9115.35931954 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1203.17467826 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66159881 eV energy without entropy = -62.67319513 energy(sigma->0) = -62.66546425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.1178635E-02 (-0.3183084E-04) number of electron 75.9999989 magnetization augmentation part 11.1992896 magnetization Broyden mixing: rms(total) = 0.42101E-02 rms(broyden)= 0.42088E-02 rms(prec ) = 0.71162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5608 3.0956 2.4111 1.9074 1.0829 1.0829 1.0107 0.9477 0.9477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.61660143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99180649 PAW double counting = 9095.68303736 -9107.84204747 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.90675382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66277745 eV energy without entropy = -62.67437376 energy(sigma->0) = -62.66664289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.1349115E-02 (-0.3588806E-04) number of electron 75.9999989 magnetization augmentation part 11.1986169 magnetization Broyden mixing: rms(total) = 0.17898E-02 rms(broyden)= 0.17874E-02 rms(prec ) = 0.34869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 3.6745 2.4961 2.3807 1.3830 1.0102 1.0102 0.9147 1.0280 1.0280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.82637715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99330377 PAW double counting = 9103.15777532 -9115.31772782 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.69888212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66412656 eV energy without entropy = -62.67572288 energy(sigma->0) = -62.66799200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.6096676E-03 (-0.7915886E-05) number of electron 75.9999989 magnetization augmentation part 11.1989990 magnetization Broyden mixing: rms(total) = 0.10543E-02 rms(broyden)= 0.10530E-02 rms(prec ) = 0.20268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6769 4.4463 2.6018 2.2748 1.3342 1.3342 1.0202 1.0202 0.9549 0.9549 0.8273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.85563789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98960077 PAW double counting = 9106.75198245 -9118.90914267 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.66932033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66473623 eV energy without entropy = -62.67633255 energy(sigma->0) = -62.66860167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.2784428E-03 (-0.2457884E-05) number of electron 75.9999989 magnetization augmentation part 11.1990079 magnetization Broyden mixing: rms(total) = 0.73187E-03 rms(broyden)= 0.73123E-03 rms(prec ) = 0.13549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7542 5.2771 2.6729 2.1929 1.8625 1.1155 1.1155 1.1356 1.1356 0.9307 0.9289 0.9289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.89170663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98917520 PAW double counting = 9106.91560374 -9119.07312793 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.63274048 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66501467 eV energy without entropy = -62.67661099 energy(sigma->0) = -62.66888011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.1848079E-03 (-0.9937582E-06) number of electron 75.9999989 magnetization augmentation part 11.1990212 magnetization Broyden mixing: rms(total) = 0.36356E-03 rms(broyden)= 0.36333E-03 rms(prec ) = 0.76484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8590 6.2689 2.8790 2.3398 2.2522 1.3912 1.1682 1.1682 1.0181 1.0181 0.9585 0.9585 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.90002322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98881105 PAW double counting = 9107.12731974 -9119.28496758 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.62412090 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66519948 eV energy without entropy = -62.67679580 energy(sigma->0) = -62.66906492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1467869E-03 (-0.1163910E-05) number of electron 75.9999989 magnetization augmentation part 11.1989599 magnetization Broyden mixing: rms(total) = 0.32127E-03 rms(broyden)= 0.32102E-03 rms(prec ) = 0.46686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 6.9663 3.2993 2.5597 2.2271 1.7446 1.1799 1.1799 0.9683 0.9683 1.0594 0.9910 0.9910 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.91560074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98929373 PAW double counting = 9107.28609261 -9119.44405844 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.60885485 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66534627 eV energy without entropy = -62.67694258 energy(sigma->0) = -62.66921171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4478248E-04 (-0.2963019E-06) number of electron 75.9999989 magnetization augmentation part 11.1989632 magnetization Broyden mixing: rms(total) = 0.11686E-03 rms(broyden)= 0.11670E-03 rms(prec ) = 0.19803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9598 7.5010 3.6178 2.5934 2.2964 1.8665 1.3573 1.1866 1.1866 0.8907 1.0041 1.0111 1.0111 0.9575 0.9575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.91450012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98922846 PAW double counting = 9106.99048492 -9119.14852608 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.60985966 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66539105 eV energy without entropy = -62.67698737 energy(sigma->0) = -62.66925649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.2157442E-04 (-0.1509984E-06) number of electron 75.9999989 magnetization augmentation part 11.1989821 magnetization Broyden mixing: rms(total) = 0.11797E-03 rms(broyden)= 0.11791E-03 rms(prec ) = 0.15839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9738 7.6630 3.9897 2.6179 2.2292 2.0892 1.7111 1.1878 1.1878 0.9700 0.9700 1.0167 1.0167 1.0937 0.9099 0.9551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.91151325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98903837 PAW double counting = 9106.78391106 -9118.94186226 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.61276797 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66541262 eV energy without entropy = -62.67700894 energy(sigma->0) = -62.66927806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.1130003E-04 (-0.6129154E-07) number of electron 75.9999989 magnetization augmentation part 11.1989763 magnetization Broyden mixing: rms(total) = 0.30020E-04 rms(broyden)= 0.29917E-04 rms(prec ) = 0.53053E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0256 8.0910 4.4236 2.8611 2.4888 2.1618 1.8298 1.1801 1.1801 1.3578 0.9901 0.9901 0.9771 0.9771 0.9084 0.9967 0.9967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.91161378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98907854 PAW double counting = 9106.73731926 -9118.89525786 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.61273151 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66542392 eV energy without entropy = -62.67702024 energy(sigma->0) = -62.66928936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.6088378E-05 (-0.3278649E-07) number of electron 75.9999989 magnetization augmentation part 11.1989763 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.28368132 -Hartree energ DENC = -7604.91142335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98908659 PAW double counting = 9106.72328733 -9118.88122101 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1202.61294100 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66543001 eV energy without entropy = -62.67702633 energy(sigma->0) = -62.66929545 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.3133 2 -95.6909 3 -77.2403 4 -86.1155 5 -86.0448 6 -86.2446 7 -85.7983 8 -85.2640 9 -86.7328 10 -85.6353 11 -86.8063 12 -84.9288 E-fermi : -6.5492 XC(G=0): -2.1572 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0324 2.00000 2 -30.8154 2.00000 3 -30.5422 2.00000 4 -30.1899 2.00000 5 -30.1260 2.00000 6 -30.0168 2.00000 7 -29.7103 2.00000 8 -29.4588 2.00000 9 -28.8130 2.00000 10 -20.3233 2.00000 11 -14.8716 2.00000 12 -14.1740 2.00000 13 -13.9337 2.00000 14 -13.3397 2.00000 15 -12.6968 2.00000 16 -12.4134 2.00000 17 -12.3401 2.00000 18 -12.0967 2.00000 19 -11.9728 2.00000 20 -11.5227 2.00000 21 -11.2168 2.00000 22 -11.0566 2.00000 23 -10.9756 2.00000 24 -10.8316 2.00000 25 -10.6123 2.00000 26 -10.5093 2.00000 27 -10.4460 2.00000 28 -10.3869 2.00000 29 -10.2721 2.00000 30 -10.1731 2.00000 31 -10.0947 2.00000 32 -9.9191 2.00000 33 -9.8541 2.00000 34 -9.5083 2.00000 35 -9.3939 2.00000 36 -9.2134 2.00000 37 -8.7007 2.00000 38 -6.7164 1.99726 39 -2.6039 -0.00000 40 -1.6915 -0.00000 41 -1.0167 0.00000 42 0.0893 0.00000 43 1.0138 0.00000 44 1.3217 0.00000 45 1.4031 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0334 2.00000 2 -30.8168 2.00000 3 -30.5435 2.00000 4 -30.1914 2.00000 5 -30.1272 2.00000 6 -30.0181 2.00000 7 -29.7118 2.00000 8 -29.4601 2.00000 9 -28.8145 2.00000 10 -20.3237 2.00000 11 -14.8723 2.00000 12 -14.1748 2.00000 13 -13.9344 2.00000 14 -13.3406 2.00000 15 -12.6979 2.00000 16 -12.4144 2.00000 17 -12.3408 2.00000 18 -12.0975 2.00000 19 -11.9739 2.00000 20 -11.5237 2.00000 21 -11.2180 2.00000 22 -11.0580 2.00000 23 -10.9769 2.00000 24 -10.8328 2.00000 25 -10.6137 2.00000 26 -10.5109 2.00000 27 -10.4473 2.00000 28 -10.3883 2.00000 29 -10.2733 2.00000 30 -10.1745 2.00000 31 -10.0961 2.00000 32 -9.9208 2.00000 33 -9.8556 2.00000 34 -9.5098 2.00000 35 -9.3955 2.00000 36 -9.2150 2.00000 37 -8.7020 2.00000 38 -6.7181 2.00109 39 -2.6072 -0.00000 40 -1.7048 -0.00000 41 -0.9819 0.00000 42 0.1407 0.00000 43 0.7656 0.00000 44 1.1802 0.00000 45 1.5273 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.0334 2.00000 2 -30.8169 2.00000 3 -30.5438 2.00000 4 -30.1905 2.00000 5 -30.1275 2.00000 6 -30.0183 2.00000 7 -29.7118 2.00000 8 -29.4601 2.00000 9 -28.8145 2.00000 10 -20.3237 2.00000 11 -14.8718 2.00000 12 -14.1750 2.00000 13 -13.9353 2.00000 14 -13.3416 2.00000 15 -12.7017 2.00000 16 -12.4164 2.00000 17 -12.3276 2.00000 18 -12.0976 2.00000 19 -11.9761 2.00000 20 -11.5190 2.00000 21 -11.2210 2.00000 22 -11.0572 2.00000 23 -10.9909 2.00000 24 -10.8318 2.00000 25 -10.6055 2.00000 26 -10.5294 2.00000 27 -10.4518 2.00000 28 -10.3761 2.00000 29 -10.2598 2.00000 30 -10.1773 2.00000 31 -10.0975 2.00000 32 -9.9188 2.00000 33 -9.8590 2.00000 34 -9.5106 2.00000 35 -9.3945 2.00000 36 -9.2143 2.00000 37 -8.7019 2.00000 38 -6.7180 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-0.331 -0.044 -2.018 0.137 0.017 0.718 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -293.26256 3414.64929 -1133.10785 206.51023 -52.84213 -265.77832 Hartree 1615.81310 5093.16365 895.93240 124.49350 -53.08361 -205.46918 E(xc) -408.58376 -408.55631 -408.92600 0.34012 0.02731 -0.16228 Local -2403.42419 -9602.42127 -855.17278 -310.70287 121.63784 463.22768 n-local -304.52401 -307.94610 -305.68715 0.96784 3.64413 -1.52755 augment 150.23694 152.30090 151.24323 -2.34108 -1.98639 1.14371 Kinetic 1611.26154 1629.75001 1626.00504 -16.93605 -18.16092 9.34864 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.4043070 -8.9812034 -9.6344678 2.3316825 -0.7637622 0.7827058 in kB -19.8738995 -14.3894805 -15.4361259 3.7357688 -1.2236825 1.2540335 external PRESSURE = -16.5665020 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.347E+02 -.137E+02 0.172E+02 -.355E+02 0.162E+02 -.159E+02 0.936E+00 -.229E+01 -.176E+01 -.398E-04 0.422E-04 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1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.632 0.925 0.478 2.036 2 0.611 0.947 0.550 2.108 3 1.060 1.821 0.036 2.917 4 1.477 3.739 0.006 5.221 5 1.476 3.749 0.006 5.232 6 1.477 3.746 0.006 5.229 7 1.474 3.760 0.006 5.241 8 1.473 3.762 0.006 5.241 9 1.495 3.643 0.011 5.149 10 1.474 3.761 0.006 5.241 11 1.497 3.637 0.009 5.143 12 1.475 3.733 0.005 5.214 -------------------------------------------------- tot 15.62 37.22 1.13 53.97 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 185.104 User time (sec): 184.252 System time (sec): 0.852 Elapsed time (sec): 185.215 Maximum memory used (kb): 914120. Average memory used (kb): N/A Minor page faults: 172450 Major page faults: 0 Voluntary context switches: 2363