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 2024.09.19 23:42:03 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 0.312 0.768 0.528- 4 1.57 6 1.59 5 1.59 3 1.98 2 0.346 0.344 0.533- 8 1.59 10 1.61 12 1.64 7 1.68 11 1.99 3 0.416 0.600 0.515- 9 1.40 11 1.61 1 1.98 4 0.317 0.855 0.397- 1 1.57 5 0.385 0.845 0.646- 1 1.59 6 0.165 0.733 0.575- 1 1.59 7 0.222 0.432 0.605- 2 1.68 8 0.326 0.222 0.633- 2 1.59 9 0.535 0.664 0.481- 3 1.40 10 0.268 0.308 0.397- 2 1.61 11 0.424 0.479 0.410- 3 1.61 2 1.99 12 0.509 0.324 0.528- 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) 0.311587190 0.768459310 0.527536100 0.345795740 0.343780250 0.532649360 0.415804380 0.600293030 0.514946000 0.317204300 0.854748130 0.397055990 0.385040380 0.845233790 0.646462200 0.164690810 0.732627550 0.575479480 0.222173940 0.431690470 0.604740290 0.325939400 0.221815370 0.632867770 0.535264170 0.664220510 0.480603050 0.267948470 0.307566920 0.396938730 0.424344260 0.478554620 0.409710890 0.508610680 0.323761850 0.528280870 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) 0.31158719 0.76845931 0.52753610 0.34579574 0.34378025 0.53264936 0.41580438 0.60029303 0.51494600 0.31720430 0.85474813 0.39705599 0.38504038 0.84523379 0.64646220 0.16469081 0.73262755 0.57547948 0.22217394 0.43169047 0.60474029 0.32593940 0.22181537 0.63286777 0.53526417 0.66422051 0.48060305 0.26794847 0.30756692 0.39693873 0.42434426 0.47855462 0.40971089 0.50861068 0.32376185 0.52828087 position of ions in cartesian coordinates (Angst): 3.11587190 7.68459310 5.27536100 3.45795740 3.43780250 5.32649360 4.15804380 6.00293030 5.14946000 3.17204300 8.54748130 3.97055990 3.85040380 8.45233790 6.46462200 1.64690810 7.32627550 5.75479480 2.22173940 4.31690470 6.04740290 3.25939400 2.21815370 6.32867770 5.35264170 6.64220510 4.80603050 2.67948470 3.07566920 3.96938730 4.24344260 4.78554620 4.09710890 5.08610680 3.23761850 5.28280870 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.8010449E+03 (-0.2584592E+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 = 1947.74502367 -Hartree energ DENC = -7450.28600682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44421817 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00379116 eigenvalues EBANDS = -444.66842603 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.04488648 eV energy without entropy = 801.04867764 energy(sigma->0) = 801.04615020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6945992E+03 (-0.6760970E+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 = 1947.74502367 -Hartree energ DENC = -7450.28600682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44421817 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00269125 eigenvalues EBANDS = -1139.27408943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.44570549 eV energy without entropy = 106.44301424 energy(sigma->0) = 106.44480840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.1675946E+03 (-0.1669994E+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 = 1947.74502367 -Hartree energ DENC = -7450.28600682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44421817 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01061395 eigenvalues EBANDS = -1306.87656223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.14884461 eV energy without entropy = -61.15945856 energy(sigma->0) = -61.15238260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5233993E+01 (-0.5204288E+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 = 1947.74502367 -Hartree energ DENC = -7450.28600682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44421817 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01160718 eigenvalues EBANDS = -1312.11154828 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.38283743 eV energy without entropy = -66.39444461 energy(sigma->0) = -66.38670649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6350115E-01 (-0.6334512E-01) number of electron 75.9999646 magnetization augmentation part 12.0658419 magnetization Broyden mixing: rms(total) = 0.19057E+01 rms(broyden)= 0.19017E+01 rms(prec ) = 0.22443E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7450.28600682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44421817 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1312.17503862 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.44633858 eV energy without entropy = -66.45793495 energy(sigma->0) = -66.45020404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.5284371E+01 (-0.2010834E+01) number of electron 75.9999667 magnetization augmentation part 11.1806590 magnetization Broyden mixing: rms(total) = 0.10254E+01 rms(broyden)= 0.10244E+01 rms(prec ) = 0.10939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 1.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7548.78586542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04898819 PAW double counting = 6426.83502979 -6441.58528289 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1212.16396161 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.16196803 eV energy without entropy = -61.17356448 energy(sigma->0) = -61.16583351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2403228E+00 (-0.1713660E+00) number of electron 75.9999669 magnetization augmentation part 11.1736212 magnetization Broyden mixing: rms(total) = 0.40959E+00 rms(broyden)= 0.40950E+00 rms(prec ) = 0.46513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 1.0417 1.4669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7556.02329369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64521305 PAW double counting = 7600.27826808 -7613.51809446 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1206.79286213 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.92164520 eV energy without entropy = -60.93324170 energy(sigma->0) = -60.92551070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7714042E-01 (-0.2200864E-01) number of electron 75.9999667 magnetization augmentation part 11.1605156 magnetization Broyden mixing: rms(total) = 0.17945E+00 rms(broyden)= 0.17932E+00 rms(prec ) = 0.21553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.0718 1.1483 0.8544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7561.24869670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02185662 PAW double counting = 8195.75906029 -8208.25562654 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1202.61022240 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.84450478 eV energy without entropy = -60.85610128 energy(sigma->0) = -60.84837028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.2559255E-01 (-0.6424722E-02) number of electron 75.9999668 magnetization augmentation part 11.1658436 magnetization Broyden mixing: rms(total) = 0.49394E-01 rms(broyden)= 0.49282E-01 rms(prec ) = 0.83019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.3650 1.1346 1.1346 0.7553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7563.83660385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23167091 PAW double counting = 8521.99723727 -8534.03997129 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -1200.66036925 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.81891223 eV energy without entropy = -60.83050875 energy(sigma->0) = -60.82277774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7601580E-02 (-0.1859116E-02) number of electron 75.9999668 magnetization augmentation part 11.1593208 magnetization Broyden mixing: rms(total) = 0.26658E-01 rms(broyden)= 0.26631E-01 rms(prec ) = 0.51305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.4502 1.6945 0.9575 0.9575 0.7731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7565.79891189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35647388 PAW double counting = 8595.40745900 -8607.34915059 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1198.91630505 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.81131065 eV energy without entropy = -60.82290719 energy(sigma->0) = -60.81517616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.1791585E-02 (-0.5492925E-03) number of electron 75.9999668 magnetization augmentation part 11.1582881 magnetization Broyden mixing: rms(total) = 0.12996E-01 rms(broyden)= 0.12966E-01 rms(prec ) = 0.32270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.5404 2.1069 0.7903 0.9989 1.0423 1.0423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.37832327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37925666 PAW double counting = 8565.13314034 -8577.05566663 entropy T*S EENTRO = 0.01159668 eigenvalues EBANDS = -1198.37705029 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.80951906 eV energy without entropy = -60.82111574 energy(sigma->0) = -60.81338462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1530680E-02 (-0.2637910E-03) number of electron 75.9999668 magnetization augmentation part 11.1593106 magnetization Broyden mixing: rms(total) = 0.84454E-02 rms(broyden)= 0.84391E-02 rms(prec ) = 0.20273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 2.9410 2.3388 1.3751 0.7933 0.9910 0.9601 0.9601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.36620478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37003222 PAW double counting = 8538.56625240 -8550.48689754 entropy T*S EENTRO = 0.01159721 eigenvalues EBANDS = -1198.38335671 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.81104974 eV energy without entropy = -60.82264696 energy(sigma->0) = -60.81491548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.3174268E-02 (-0.1590499E-03) number of electron 75.9999667 magnetization augmentation part 11.1588679 magnetization Broyden mixing: rms(total) = 0.78066E-02 rms(broyden)= 0.77898E-02 rms(prec ) = 0.12737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5739 3.6435 2.4215 1.8391 1.0344 1.0344 0.8627 0.8777 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.32259937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36161776 PAW double counting = 8531.87507898 -8543.80411133 entropy T*S EENTRO = 0.01159917 eigenvalues EBANDS = -1198.41333667 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.81422401 eV energy without entropy = -60.82582318 energy(sigma->0) = -60.81809040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2603351E-02 (-0.8372170E-04) number of electron 75.9999667 magnetization augmentation part 11.1580790 magnetization Broyden mixing: rms(total) = 0.44877E-02 rms(broyden)= 0.44841E-02 rms(prec ) = 0.76689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 4.2886 2.3946 2.0973 1.0285 1.0285 1.0099 0.7828 0.8516 0.8516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.25973895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35725686 PAW double counting = 8541.34780816 -8553.28134800 entropy T*S EENTRO = 0.01160081 eigenvalues EBANDS = -1198.46993369 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.81682736 eV energy without entropy = -60.82842817 energy(sigma->0) = -60.82069430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1496922E-02 (-0.1325891E-04) number of electron 75.9999667 magnetization augmentation part 11.1585338 magnetization Broyden mixing: rms(total) = 0.20245E-02 rms(broyden)= 0.20236E-02 rms(prec ) = 0.46530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 5.0060 2.6373 2.2128 1.2832 1.2832 0.7957 1.0374 1.0374 0.9165 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.15961694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35071917 PAW double counting = 8549.53505685 -8561.46647553 entropy T*S EENTRO = 0.01160084 eigenvalues EBANDS = -1198.56713612 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.81832428 eV energy without entropy = -60.82992512 energy(sigma->0) = -60.82219123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1296652E-02 (-0.1068603E-04) number of electron 75.9999667 magnetization augmentation part 11.1586053 magnetization Broyden mixing: rms(total) = 0.13485E-02 rms(broyden)= 0.13479E-02 rms(prec ) = 0.26025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8318 6.1193 2.8741 2.3911 2.0647 0.7960 1.0062 1.0062 1.0210 1.0210 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.11650059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34737443 PAW double counting = 8553.24586190 -8565.17961535 entropy T*S EENTRO = 0.01160076 eigenvalues EBANDS = -1198.60586954 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.81962094 eV energy without entropy = -60.83122170 energy(sigma->0) = -60.82348786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.6404816E-03 (-0.4600697E-05) number of electron 75.9999667 magnetization augmentation part 11.1586237 magnetization Broyden mixing: rms(total) = 0.10171E-02 rms(broyden)= 0.10169E-02 rms(prec ) = 0.14097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8819 6.6930 3.2306 2.4454 2.0620 1.2416 1.2416 1.0999 0.7953 0.9644 0.9644 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.10952670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34697172 PAW double counting = 8554.23944048 -8566.17296990 entropy T*S EENTRO = 0.01160072 eigenvalues EBANDS = -1198.61330518 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.82026142 eV energy without entropy = -60.83186214 energy(sigma->0) = -60.82412833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1867154E-03 (-0.1035487E-05) number of electron 75.9999667 magnetization augmentation part 11.1585631 magnetization Broyden mixing: rms(total) = 0.58568E-03 rms(broyden)= 0.58547E-03 rms(prec ) = 0.81011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9421 7.1973 3.6349 2.5600 1.9552 1.9552 1.0685 1.0685 1.1533 0.7970 1.0161 1.0161 0.9125 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.11219150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34746747 PAW double counting = 8552.73685108 -8564.67055189 entropy T*S EENTRO = 0.01160068 eigenvalues EBANDS = -1198.61115143 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.82044813 eV energy without entropy = -60.83204881 energy(sigma->0) = -60.82431503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.8810417E-04 (-0.6281665E-06) number of electron 75.9999667 magnetization augmentation part 11.1585992 magnetization Broyden mixing: rms(total) = 0.17935E-03 rms(broyden)= 0.17888E-03 rms(prec ) = 0.29663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9987 7.8195 4.1159 2.5918 2.4487 1.8426 1.2582 1.0263 1.0263 1.1053 1.1053 0.7965 1.0227 0.9114 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.10798797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34742124 PAW double counting = 8551.73042200 -8563.66375303 entropy T*S EENTRO = 0.01160057 eigenvalues EBANDS = -1198.61576649 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.82053624 eV energy without entropy = -60.83213680 energy(sigma->0) = -60.82440309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2791311E-04 (-0.1881167E-06) number of electron 75.9999667 magnetization augmentation part 11.1585945 magnetization Broyden mixing: rms(total) = 0.17169E-03 rms(broyden)= 0.17162E-03 rms(prec ) = 0.22952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9837 8.0337 4.3587 2.7977 2.4180 1.9376 1.2810 1.0974 1.0974 1.1236 1.1236 0.7959 0.9104 0.9104 0.9349 0.9349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.10734654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34742459 PAW double counting = 8551.39832783 -8563.33172229 entropy T*S EENTRO = 0.01160058 eigenvalues EBANDS = -1198.61637576 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.82056415 eV energy without entropy = -60.83216473 energy(sigma->0) = -60.82443101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 499 total energy-change (2. order) :-0.1105331E-04 (-0.6169339E-07) number of electron 75.9999667 magnetization augmentation part 11.1585864 magnetization Broyden mixing: rms(total) = 0.73447E-04 rms(broyden)= 0.73372E-04 rms(prec ) = 0.10938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0414 8.1756 4.6497 3.0373 2.3825 2.3825 1.7952 1.1488 1.1488 1.2091 0.7964 0.9143 0.9143 1.0595 1.0595 0.9945 0.9945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.10728586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34747766 PAW double counting = 8551.45816394 -8563.39149867 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -1198.61656032 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.82057520 eV energy without entropy = -60.83217580 energy(sigma->0) = -60.82444207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.1299095E-04 (-0.6504979E-07) number of electron 75.9999667 magnetization augmentation part 11.1585774 magnetization Broyden mixing: rms(total) = 0.64444E-04 rms(broyden)= 0.64384E-04 rms(prec ) = 0.82460E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9914 8.2146 4.8152 3.1591 2.4936 2.2986 1.8463 1.1382 1.1382 0.7964 0.9179 0.9179 0.9978 0.9978 1.0576 1.0576 1.0034 1.0034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.10541869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34745331 PAW double counting = 8551.61326322 -8563.54657931 entropy T*S EENTRO = 0.01160061 eigenvalues EBANDS = -1198.61843479 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.82058820 eV energy without entropy = -60.83218881 energy(sigma->0) = -60.82445507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1582594E-05 (-0.9799629E-08) number of electron 75.9999667 magnetization augmentation part 11.1585774 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1947.74502367 -Hartree energ DENC = -7566.10427935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34740399 PAW double counting = 8551.60200280 -8563.53531958 entropy T*S EENTRO = 0.01160061 eigenvalues EBANDS = -1198.61952571 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.82058978 eV energy without entropy = -60.83219039 energy(sigma->0) = -60.82445665 -------------------------------------------------------------------------------------------------------- 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 -97.0591 2 -95.4658 3 -77.9124 4 -86.8258 5 -86.6028 6 -86.5636 7 -84.6270 8 -84.2667 9 -87.7532 10 -84.6792 11 -87.2674 12 -84.6182 E-fermi : -7.1586 XC(G=0): -2.1635 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.6687 2.00000 2 -31.3099 2.00000 3 -30.8149 2.00000 4 -30.6914 2.00000 5 -30.4848 2.00000 6 -29.2942 2.00000 7 -28.6957 2.00000 8 -28.4507 2.00000 9 -28.0712 2.00000 10 -20.8089 2.00000 11 -15.2952 2.00000 12 -14.5356 2.00000 13 -14.1026 2.00000 14 -13.5940 2.00000 15 -13.0177 2.00000 16 -12.8406 2.00000 17 -12.6056 2.00000 18 -11.8099 2.00000 19 -11.7670 2.00000 20 -11.5156 2.00000 21 -11.4235 2.00000 22 -11.3783 2.00000 23 -11.2231 2.00000 24 -11.1378 2.00000 25 -10.9417 2.00000 26 -10.8984 2.00000 27 -10.6530 2.00000 28 -10.4100 2.00000 29 -10.1531 2.00000 30 -9.7112 2.00000 31 -9.5626 2.00000 32 -9.4996 2.00000 33 -9.1544 2.00000 34 -8.7206 2.00000 35 -8.5433 2.00000 36 -8.2996 2.00000 37 -7.8642 2.00001 38 -7.3255 1.99676 39 -5.1958 -0.00000 40 -1.9822 -0.00000 41 -1.5852 0.00000 42 -0.3618 0.00000 43 0.5247 0.00000 44 0.8838 0.00000 45 1.2682 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.6697 2.00000 2 -31.3113 2.00000 3 -30.8164 2.00000 4 -30.6929 2.00000 5 -30.4859 2.00000 6 -29.2954 2.00000 7 -28.6971 2.00000 8 -28.4520 2.00000 9 -28.0727 2.00000 10 -20.8093 2.00000 11 -15.2959 2.00000 12 -14.5365 2.00000 13 -14.1036 2.00000 14 -13.5947 2.00000 15 -13.0186 2.00000 16 -12.8415 2.00000 17 -12.6064 2.00000 18 -11.8111 2.00000 19 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FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.298E+02 -.115E+02 0.748E+01 -.325E+02 0.152E+02 -.729E+01 0.242E+01 -.452E+01 0.225E+00 0.314E-04 0.430E-04 0.108E-03 -.290E+01 0.273E+02 -.399E+02 -.142E+01 -.375E+02 0.410E+02 0.318E+01 0.909E+01 -.833E+00 0.601E-04 -.115E-04 -.215E-04 0.493E+02 -.312E+02 -.113E+03 -.615E+02 0.178E+02 0.142E+03 0.129E+02 0.140E+02 -.287E+02 -.824E-04 0.652E-05 -.262E-04 0.488E+02 -.198E+03 0.329E+03 -.470E+02 0.228E+03 -.373E+03 -.185E+01 -.299E+02 0.436E+02 0.638E-04 -.888E-04 0.981E-04 -.128E+03 -.184E+03 -.315E+03 0.150E+03 0.209E+03 0.353E+03 -.226E+02 -.261E+02 -.382E+02 -.163E-04 0.780E-04 0.145E-03 0.382E+03 -.343E+02 -.110E+03 -.429E+03 0.225E+02 0.126E+03 0.478E+02 0.118E+02 -.164E+02 0.219E-03 -.225E-04 0.294E-04 0.336E+03 -.572E+02 -.243E+03 -.368E+03 0.742E+02 0.261E+03 0.341E+02 -.165E+02 -.187E+02 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-0.823231 0.411913 3.45796 3.43780 5.32649 -1.138084 -1.107356 0.223617 4.15804 6.00293 5.14946 0.747637 0.600529 0.372014 3.17204 8.54748 3.97056 -0.001086 -0.025674 -0.332002 3.85040 8.45234 6.46462 -0.084383 -0.675028 -0.565172 1.64691 7.32628 5.75479 0.494091 -0.010107 -0.360935 2.22174 4.31690 6.04740 1.994817 0.478609 -0.733280 3.25939 2.21815 6.32868 -0.181712 -0.873644 0.432024 5.35264 6.64221 4.80603 0.172999 -0.018353 0.118263 2.67948 3.07567 3.96939 0.300989 -0.578456 -0.102825 4.24344 4.78555 4.09711 -1.703864 3.331086 -0.246946 5.08611 3.23762 5.28281 -0.365455 -0.298374 0.783330 ----------------------------------------------------------------------------------- total drift: -0.002586 0.009142 0.013308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -60.8205897779 eV energy without entropy= -60.8321903852 energy(sigma->0) = -60.82445665 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.893 0.457 1.976 2 0.593 0.875 0.486 1.954 3 1.081 1.756 0.029 2.867 4 1.478 3.743 0.007 5.228 5 1.478 3.730 0.006 5.215 6 1.478 3.734 0.006 5.219 7 1.476 3.722 0.005 5.203 8 1.472 3.764 0.006 5.242 9 1.496 3.639 0.013 5.148 10 1.474 3.754 0.006 5.233 11 1.504 3.619 0.006 5.129 12 1.476 3.741 0.005 5.223 -------------------------------------------------- tot 15.63 36.97 1.03 53.64 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 189.785 User time (sec): 188.810 System time (sec): 0.976 Elapsed time (sec): 189.906 Maximum memory used (kb): 907220. Average memory used (kb): N/A Minor page faults: 183986 Major page faults: 0 Voluntary context switches: 2443