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 23:55:59 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 0.310 0.759 0.538- 6 1.58 5 1.59 4 1.59 3 1.83 2 0.318 0.392 0.525- 10 1.58 7 1.63 8 1.65 11 1.91 3 2.07 3 0.379 0.590 0.523- 9 1.44 1 1.83 2 2.07 4 0.318 0.844 0.404- 1 1.59 5 0.385 0.845 0.649- 1 1.59 6 0.159 0.738 0.579- 1 1.58 7 0.188 0.444 0.608- 2 1.63 8 0.351 0.265 0.626- 2 1.65 9 0.509 0.635 0.484- 3 1.44 10 0.255 0.324 0.397- 2 1.58 11 0.470 0.409 0.411- 12 1.66 2 1.91 12 0.583 0.327 0.502- 11 1.66 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) 0.310232420 0.758646910 0.538357890 0.317714570 0.391932700 0.525374570 0.378564050 0.590059690 0.522688910 0.317721450 0.844264380 0.404392430 0.384694120 0.845226420 0.649115280 0.159075420 0.738358790 0.579202690 0.187621260 0.444196810 0.608137060 0.351383910 0.265105050 0.626052360 0.509463320 0.635151440 0.483815310 0.254618710 0.323687360 0.397074800 0.470222520 0.408944380 0.411286660 0.583092000 0.327177860 0.501772780 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) 0.31023242 0.75864691 0.53835789 0.31771457 0.39193270 0.52537457 0.37856405 0.59005969 0.52268891 0.31772145 0.84426438 0.40439243 0.38469412 0.84522642 0.64911528 0.15907542 0.73835879 0.57920269 0.18762126 0.44419681 0.60813706 0.35138391 0.26510505 0.62605236 0.50946332 0.63515144 0.48381531 0.25461871 0.32368736 0.39707480 0.47022252 0.40894438 0.41128666 0.58309200 0.32717786 0.50177278 position of ions in cartesian coordinates (Angst): 3.10232420 7.58646910 5.38357890 3.17714570 3.91932700 5.25374570 3.78564050 5.90059690 5.22688910 3.17721450 8.44264380 4.04392430 3.84694120 8.45226420 6.49115280 1.59075420 7.38358790 5.79202690 1.87621260 4.44196810 6.08137060 3.51383910 2.65105050 6.26052360 5.09463320 6.35151440 4.83815310 2.54618710 3.23687360 3.97074800 4.70222520 4.08944380 4.11286660 5.83092000 3.27177860 5.01772780 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2273 Maximum index for augmentation-charges 4062 (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) : 0.7885811E+03 (-0.2583356E+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 = 1764.94400479 -Hartree energ DENC = -7279.16034490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78926482 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00535204 eigenvalues EBANDS = -444.81106137 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 788.58108403 eV energy without entropy = 788.57573200 energy(sigma->0) = 788.57930002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6834650E+03 (-0.6644682E+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 = 1764.94400479 -Hartree energ DENC = -7279.16034490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78926482 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00322697 eigenvalues EBANDS = -1128.27392854 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.11609179 eV energy without entropy = 105.11286483 energy(sigma->0) = 105.11501614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.1634252E+03 (-0.1629373E+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 = 1764.94400479 -Hartree energ DENC = -7279.16034490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78926482 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00728707 eigenvalues EBANDS = -1291.70317212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.30909169 eV energy without entropy = -58.31637876 energy(sigma->0) = -58.31152071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.4495436E+01 (-0.4467973E+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 = 1764.94400479 -Hartree energ DENC = -7279.16034490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78926482 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04423179 eigenvalues EBANDS = -1296.23555312 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.80452796 eV energy without entropy = -62.84875975 energy(sigma->0) = -62.81927189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.1131035E+00 (-0.1134348E+00) number of electron 75.9999931 magnetization augmentation part 11.8850499 magnetization Broyden mixing: rms(total) = 0.18390E+01 rms(broyden)= 0.18334E+01 rms(prec ) = 0.21374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7279.16034490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78926482 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04946872 eigenvalues EBANDS = -1296.35389351 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.91763143 eV energy without entropy = -62.96710014 energy(sigma->0) = -62.93412100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.4346608E+01 (-0.1963415E+01) number of electron 75.9999960 magnetization augmentation part 11.3247886 magnetization Broyden mixing: rms(total) = 0.12410E+01 rms(broyden)= 0.12381E+01 rms(prec ) = 0.16164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8435 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7366.50215256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72069488 PAW double counting = 6343.58338323 -6357.76093051 entropy T*S EENTRO = 0.04775315 eigenvalues EBANDS = -1208.33628033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.57102357 eV energy without entropy = -58.61877673 energy(sigma->0) = -58.58694129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2347985E+01 (-0.6132311E+01) number of electron 75.9999948 magnetization augmentation part 10.9669685 magnetization Broyden mixing: rms(total) = 0.12689E+01 rms(broyden)= 0.12628E+01 rms(prec ) = 0.16232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8078 1.2952 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7382.28194660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77002270 PAW double counting = 7001.84645053 -7015.73807157 entropy T*S EENTRO = 0.02499777 eigenvalues EBANDS = -1196.21696983 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.91900843 eV energy without entropy = -60.94400620 energy(sigma->0) = -60.92734102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.1876353E+01 (-0.1723473E+00) number of electron 75.9999936 magnetization augmentation part 10.9974331 magnetization Broyden mixing: rms(total) = 0.87087E+00 rms(broyden)= 0.87043E+00 rms(prec ) = 0.11492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 1.6458 0.5663 0.5663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7382.05056357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87531365 PAW double counting = 7642.34782276 -7655.25563459 entropy T*S EENTRO = 0.02872327 eigenvalues EBANDS = -1195.66482514 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04265504 eV energy without entropy = -59.07137831 energy(sigma->0) = -59.05222946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) : 0.9215449E+00 (-0.2732325E+00) number of electron 75.9999951 magnetization augmentation part 11.0600537 magnetization Broyden mixing: rms(total) = 0.48293E+00 rms(broyden)= 0.48250E+00 rms(prec ) = 0.63681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 1.9748 0.9033 0.4493 0.5487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7381.31468786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95749020 PAW double counting = 8072.22431000 -8084.51464627 entropy T*S EENTRO = 0.03290867 eigenvalues EBANDS = -1196.18299348 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.12111016 eV energy without entropy = -58.15401883 energy(sigma->0) = -58.13207972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.9104824E+00 (-0.1365863E+01) number of electron 75.9999968 magnetization augmentation part 11.3428441 magnetization Broyden mixing: rms(total) = 0.13216E+01 rms(broyden)= 0.13128E+01 rms(prec ) = 0.18808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 1.8469 1.1005 0.4942 0.4942 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7381.74625766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98605486 PAW double counting = 8342.06020048 -8354.00680791 entropy T*S EENTRO = 0.01160957 eigenvalues EBANDS = -1197.01290042 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.03159252 eV energy without entropy = -59.04320209 energy(sigma->0) = -59.03546237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.1021535E+01 (-0.6922228E+00) number of electron 75.9999945 magnetization augmentation part 11.0698238 magnetization Broyden mixing: rms(total) = 0.28243E+00 rms(broyden)= 0.26015E+00 rms(prec ) = 0.36159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 1.8600 1.6381 0.9755 0.4748 0.4748 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7383.67233313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14986849 PAW double counting = 8322.00151308 -8333.98577129 entropy T*S EENTRO = 0.03913964 eigenvalues EBANDS = -1194.21898328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.01005792 eV energy without entropy = -58.04919756 energy(sigma->0) = -58.02310447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) :-0.1999448E+00 (-0.2571731E-01) number of electron 75.9999943 magnetization augmentation part 11.0528898 magnetization Broyden mixing: rms(total) = 0.37206E+00 rms(broyden)= 0.37078E+00 rms(prec ) = 0.52663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 2.4672 1.7694 1.0862 0.6608 0.4727 0.4727 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7384.70784729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14291968 PAW double counting = 8330.46721553 -8342.38670116 entropy T*S EENTRO = 0.01641529 eigenvalues EBANDS = -1193.41851338 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.21000275 eV energy without entropy = -58.22641804 energy(sigma->0) = -58.21547451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 950 total energy-change (2. order) : 0.1007807E+00 (-0.7199799E-01) number of electron 75.9999948 magnetization augmentation part 11.1269926 magnetization Broyden mixing: rms(total) = 0.11666E+00 rms(broyden)= 0.11098E+00 rms(prec ) = 0.15994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9266 2.3950 1.8173 1.0719 0.6766 0.4724 0.4724 0.3054 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.40073442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20956668 PAW double counting = 8342.40588292 -8354.26380147 entropy T*S EENTRO = 0.03975013 eigenvalues EBANDS = -1192.77639447 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.10922206 eV energy without entropy = -58.14897218 energy(sigma->0) = -58.12247210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.2119882E-01 (-0.2920251E-02) number of electron 75.9999947 magnetization augmentation part 11.1104549 magnetization Broyden mixing: rms(total) = 0.36527E-01 rms(broyden)= 0.36482E-01 rms(prec ) = 0.47441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 2.4887 1.8131 1.0751 0.8451 0.5652 0.5652 0.4607 0.4607 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.42398008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19711619 PAW double counting = 8338.41015010 -8350.26807961 entropy T*S EENTRO = 0.04247910 eigenvalues EBANDS = -1192.76461515 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13042088 eV energy without entropy = -58.17289997 energy(sigma->0) = -58.14458057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2438122E-01 (-0.2101527E-01) number of electron 75.9999951 magnetization augmentation part 11.1668823 magnetization Broyden mixing: rms(total) = 0.32369E+00 rms(broyden)= 0.32240E+00 rms(prec ) = 0.46682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0039 2.5075 1.6992 1.4040 1.0574 1.0574 0.7081 0.4794 0.4794 0.3234 0.3234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.12342749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18003705 PAW double counting = 8335.60515660 -8347.43893797 entropy T*S EENTRO = 0.03361979 eigenvalues EBANDS = -1193.08775865 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.15480209 eV energy without entropy = -58.18842188 energy(sigma->0) = -58.16600869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 977 total energy-change (2. order) : 0.4403972E-01 (-0.3859438E-01) number of electron 75.9999947 magnetization augmentation part 11.0961559 magnetization Broyden mixing: rms(total) = 0.85221E-01 rms(broyden)= 0.79092E-01 rms(prec ) = 0.11242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 2.5458 2.0981 1.6931 1.0467 1.0467 0.4801 0.4801 0.6111 0.6111 0.3169 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.24300979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20020883 PAW double counting = 8329.78617820 -8341.61685905 entropy T*S EENTRO = 0.04454344 eigenvalues EBANDS = -1192.95833257 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.11076238 eV energy without entropy = -58.15530582 energy(sigma->0) = -58.12561019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.2411712E-01 (-0.5731204E-03) number of electron 75.9999947 magnetization augmentation part 11.1027824 magnetization Broyden mixing: rms(total) = 0.40837E-01 rms(broyden)= 0.40748E-01 rms(prec ) = 0.56831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 2.6149 2.4639 1.8834 1.1805 1.1805 0.7980 0.7980 0.6915 0.4811 0.4811 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.20034478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18281035 PAW double counting = 8324.48596903 -8336.30864820 entropy T*S EENTRO = 0.04239185 eigenvalues EBANDS = -1193.01356632 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13487950 eV energy without entropy = -58.17727135 energy(sigma->0) = -58.14901011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1469813E-02 (-0.2353768E-02) number of electron 75.9999949 magnetization augmentation part 11.1191848 magnetization Broyden mixing: rms(total) = 0.60451E-01 rms(broyden)= 0.59843E-01 rms(prec ) = 0.87131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1009 2.7733 2.4058 1.6055 1.6055 1.0237 0.9034 0.9034 0.7447 0.7447 0.4810 0.4810 0.3198 0.3198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13922408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17780977 PAW double counting = 8320.91582230 -8332.73090429 entropy T*S EENTRO = 0.03797592 eigenvalues EBANDS = -1193.07433751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13634931 eV energy without entropy = -58.17432522 energy(sigma->0) = -58.14900795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1079973E-02 (-0.9417249E-03) number of electron 75.9999948 magnetization augmentation part 11.1086280 magnetization Broyden mixing: rms(total) = 0.59725E-02 rms(broyden)= 0.43254E-02 rms(prec ) = 0.61673E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 2.7115 2.7115 2.1253 2.1253 1.0055 1.0055 0.8137 0.8137 0.4811 0.4811 0.8507 0.6862 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13707780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17700164 PAW double counting = 8319.82389955 -8331.63811419 entropy T*S EENTRO = 0.04055921 eigenvalues EBANDS = -1193.07804632 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13526934 eV energy without entropy = -58.17582855 energy(sigma->0) = -58.14878907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1924214E-02 (-0.2954281E-04) number of electron 75.9999948 magnetization augmentation part 11.1099715 magnetization Broyden mixing: rms(total) = 0.75076E-02 rms(broyden)= 0.75066E-02 rms(prec ) = 0.10760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 3.5423 2.5313 2.0807 1.9012 1.1687 1.1687 0.8444 0.8444 0.8538 0.8538 0.4811 0.4811 0.6984 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13200090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17493738 PAW double counting = 8318.57797273 -8330.39109909 entropy T*S EENTRO = 0.04030717 eigenvalues EBANDS = -1193.08381942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13719355 eV energy without entropy = -58.17750072 energy(sigma->0) = -58.15062927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 731 total energy-change (2. order) :-0.3346640E-03 (-0.3773514E-05) number of electron 75.9999948 magnetization augmentation part 11.1099474 magnetization Broyden mixing: rms(total) = 0.81169E-02 rms(broyden)= 0.81167E-02 rms(prec ) = 0.11354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 3.9684 2.6278 2.6278 2.0474 1.7438 1.0627 0.9544 0.9544 0.8167 0.8167 0.4811 0.4811 0.7826 0.7079 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.12870963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17430678 PAW double counting = 8318.88097570 -8330.69480187 entropy T*S EENTRO = 0.04031508 eigenvalues EBANDS = -1193.08612285 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13752821 eV energy without entropy = -58.17784330 energy(sigma->0) = -58.15096658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1882361E-03 (-0.2070930E-05) number of electron 75.9999948 magnetization augmentation part 11.1098621 magnetization Broyden mixing: rms(total) = 0.72050E-02 rms(broyden)= 0.72043E-02 rms(prec ) = 0.10179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 5.8200 3.2111 2.3514 2.3514 1.7115 0.4811 0.4811 0.8433 0.8433 1.0917 1.0917 0.8517 0.8517 0.8923 0.6971 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13323065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17432190 PAW double counting = 8320.02189087 -8331.83839229 entropy T*S EENTRO = 0.04045417 eigenvalues EBANDS = -1193.07926902 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13771645 eV energy without entropy = -58.17817062 energy(sigma->0) = -58.15120117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 675 total energy-change (2. order) :-0.6803453E-04 (-0.1140478E-04) number of electron 75.9999948 magnetization augmentation part 11.1088122 magnetization Broyden mixing: rms(total) = 0.10913E-02 rms(broyden)= 0.91464E-03 rms(prec ) = 0.11972E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 6.3143 2.7827 2.7827 2.5787 1.7342 1.0720 1.0568 1.0568 0.8356 0.8356 0.9128 0.9128 0.4811 0.4811 0.7877 0.6959 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13540807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17435221 PAW double counting = 8320.30738517 -8332.12500427 entropy T*S EENTRO = 0.04074654 eigenvalues EBANDS = -1193.07636464 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13778448 eV energy without entropy = -58.17853102 energy(sigma->0) = -58.15136666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 579 total energy-change (2. order) :-0.6551364E-04 (-0.1910805E-05) number of electron 75.9999948 magnetization augmentation part 11.1084004 magnetization Broyden mixing: rms(total) = 0.19981E-02 rms(broyden)= 0.19682E-02 rms(prec ) = 0.28169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 7.1061 2.8725 2.8725 2.4268 1.7779 1.6590 0.4811 0.4811 0.8416 0.8416 1.0305 1.0305 0.9927 0.9091 0.9091 0.8176 0.6996 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13572985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17431028 PAW double counting = 8320.27864372 -8332.09652363 entropy T*S EENTRO = 0.04081523 eigenvalues EBANDS = -1193.07587431 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13785000 eV energy without entropy = -58.17866522 energy(sigma->0) = -58.15145507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 491 total energy-change (2. order) :-0.1663785E-04 (-0.1164176E-06) number of electron 75.9999948 magnetization augmentation part 11.1084073 magnetization Broyden mixing: rms(total) = 0.19460E-02 rms(broyden)= 0.19449E-02 rms(prec ) = 0.27857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 7.4663 2.9312 2.9312 2.4417 2.4417 1.6236 1.1676 1.1676 0.4811 0.4811 0.8361 0.8361 0.9123 0.9123 0.9871 0.9087 0.9087 0.6972 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13705675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17431665 PAW double counting = 8320.25099540 -8332.06869791 entropy T*S EENTRO = 0.04080439 eigenvalues EBANDS = -1193.07473698 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13786664 eV energy without entropy = -58.17867102 energy(sigma->0) = -58.15146810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.1820578E-04 (-0.1827498E-05) number of electron 75.9999948 magnetization augmentation part 11.1088563 magnetization Broyden mixing: rms(total) = 0.75592E-03 rms(broyden)= 0.71865E-03 rms(prec ) = 0.10480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5703 7.7346 3.1227 3.1227 2.5941 2.5941 1.5202 1.5202 1.1127 1.1127 0.4811 0.4811 0.3199 0.3199 0.8359 0.8359 1.0122 1.0122 0.8677 0.8677 0.6979 0.8104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13834721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17432079 PAW double counting = 8320.29090525 -8332.10843849 entropy T*S EENTRO = 0.04068869 eigenvalues EBANDS = -1193.07352245 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13788484 eV energy without entropy = -58.17857353 energy(sigma->0) = -58.15144774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.7765066E-05 (-0.7372470E-07) number of electron 75.9999948 magnetization augmentation part 11.1088563 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1764.94400479 -Hartree energ DENC = -7385.13866772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17432504 PAW double counting = 8320.27795282 -8332.09542053 entropy T*S EENTRO = 0.04070159 eigenvalues EBANDS = -1193.07329237 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.13789261 eV energy without entropy = -58.17859420 energy(sigma->0) = -58.15145980 -------------------------------------------------------------------------------------------------------- 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 -96.3468 2 -96.4614 3 -76.6116 4 -86.0699 5 -86.0845 6 -86.0554 7 -85.2571 8 -85.0968 9 -87.3576 10 -85.4188 11 -87.2550 12 -85.5537 E-fermi : -7.1702 XC(G=0): -2.1967 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7426 2.00000 2 -31.0619 2.00000 3 -30.7012 2.00000 4 -30.0371 2.00000 5 -29.9820 2.00000 6 -29.8909 2.00000 7 -29.2536 2.00000 8 -28.8660 2.00000 9 -27.4862 2.00000 10 -20.8141 2.00000 11 -14.9238 2.00000 12 -14.3877 2.00000 13 -13.3679 2.00000 14 -13.2175 2.00000 15 -13.0060 2.00000 16 -12.4823 2.00000 17 -12.3962 2.00000 18 -12.3202 2.00000 19 -11.8618 2.00000 20 -11.6018 2.00000 21 -11.2713 2.00000 22 -11.2131 2.00000 23 -10.9543 2.00000 24 -10.9143 2.00000 25 -10.7888 2.00000 26 -10.3278 2.00000 27 -10.3087 2.00000 28 -10.2633 2.00000 29 -10.1492 2.00000 30 -10.0167 2.00000 31 -9.8722 2.00000 32 -9.4423 2.00000 33 -9.3354 2.00000 34 -9.0391 2.00000 35 -8.8462 2.00000 36 -8.5419 2.00000 37 -8.4372 2.00000 38 -7.3678 2.04765 39 -6.9710 -0.04937 40 -2.6156 -0.00000 41 -1.9037 -0.00000 42 -0.1618 0.00000 43 0.7114 0.00000 44 1.0165 0.00000 45 1.2135 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.7440 2.00000 2 -31.0630 2.00000 3 -30.7027 2.00000 4 -30.0382 2.00000 5 -29.9833 2.00000 6 -29.8924 2.00000 7 -29.2549 2.00000 8 -28.8672 2.00000 9 -27.4879 2.00000 10 -20.8143 2.00000 11 -14.9246 2.00000 12 -14.3884 2.00000 13 -13.3689 2.00000 14 -13.2189 2.00000 15 -13.0073 2.00000 16 -12.4833 2.00000 17 -12.3969 2.00000 18 -12.3212 2.00000 19 -11.8633 2.00000 20 -11.6028 2.00000 21 -11.2723 2.00000 22 -11.2146 2.00000 23 -10.9558 2.00000 24 -10.9156 2.00000 25 -10.7904 2.00000 26 -10.3290 2.00000 27 -10.3097 2.00000 28 -10.2645 2.00000 29 -10.1502 2.00000 30 -10.0185 2.00000 31 -9.8737 2.00000 32 -9.4436 2.00000 33 -9.3368 2.00000 34 -9.0406 2.00000 35 -8.8482 2.00000 36 -8.5439 2.00000 37 -8.4389 2.00000 38 -7.3687 2.04870 39 -6.9722 -0.04811 40 -2.6222 -0.00000 41 -1.8973 -0.00000 42 -0.1233 0.00000 43 0.7588 0.00000 44 0.9674 0.00000 45 1.1058 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -31.7439 2.00000 2 -31.0631 2.00000 3 -30.7026 2.00000 4 -30.0381 2.00000 5 -29.9835 2.00000 6 -29.8921 2.00000 7 -29.2550 2.00000 8 -28.8675 2.00000 9 -27.4878 2.00000 10 -20.8143 2.00000 11 -14.9259 2.00000 12 -14.3873 2.00000 13 -13.3683 2.00000 14 -13.2182 2.00000 15 -13.0074 2.00000 16 -12.4848 2.00000 17 -12.3959 2.00000 18 -12.3218 2.00000 19 -11.8640 2.00000 20 -11.6012 2.00000 21 -11.2695 2.00000 22 -11.2168 2.00000 23 -10.9567 2.00000 24 -10.9148 2.00000 25 -10.7900 2.00000 26 -10.3291 2.00000 27 -10.3107 2.00000 28 -10.2660 2.00000 29 -10.1504 2.00000 30 -10.0179 2.00000 31 -9.8739 2.00000 32 -9.4433 2.00000 33 -9.3370 2.00000 34 -9.0389 2.00000 35 -8.8507 2.00000 36 -8.5439 2.00000 37 -8.4391 2.00000 38 -7.3684 2.04831 39 -6.9727 -0.04756 40 -2.6168 -0.00000 41 -1.8485 -0.00000 42 -0.3168 0.00000 43 0.6837 0.00000 44 1.0610 0.00000 45 1.1671 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -31.7439 2.00000 2 -31.0632 2.00000 3 -30.7022 2.00000 4 -30.0384 2.00000 5 -29.9836 2.00000 6 -29.8923 2.00000 7 -29.2548 2.00000 8 -28.8674 2.00000 9 -27.4879 2.00000 10 -20.8143 2.00000 11 -14.9244 2.00000 12 -14.3883 2.00000 13 -13.3688 2.00000 14 -13.2187 2.00000 15 -13.0072 2.00000 16 -12.4833 2.00000 17 -12.3975 2.00000 18 -12.3215 2.00000 19 -11.8636 2.00000 20 -11.6029 2.00000 21 -11.2726 2.00000 22 -11.2140 2.00000 23 -10.9556 2.00000 24 -10.9154 2.00000 25 -10.7902 2.00000 26 -10.3290 2.00000 27 -10.3099 2.00000 28 -10.2646 2.00000 29 -10.1506 2.00000 30 -10.0183 2.00000 31 -9.8739 2.00000 32 -9.4437 2.00000 33 -9.3369 2.00000 34 -9.0406 2.00000 35 -8.8475 2.00000 36 -8.5439 2.00000 37 -8.4389 2.00000 38 -7.3691 2.04915 39 -6.9723 -0.04802 40 -2.6185 -0.00000 41 -1.8982 -0.00000 42 -0.1037 0.00000 43 0.5749 0.00000 44 0.9560 0.00000 45 1.1683 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -31.7439 2.00000 2 -31.0630 2.00000 3 -30.7023 2.00000 4 -30.0383 2.00000 5 -29.9833 2.00000 6 -29.8919 2.00000 7 -29.2550 2.00000 8 -28.8674 2.00000 9 -27.4880 2.00000 10 -20.8143 2.00000 11 -14.9259 2.00000 12 -14.3872 2.00000 13 -13.3684 2.00000 14 -13.2182 2.00000 15 -13.0070 2.00000 16 -12.4848 2.00000 17 -12.3955 2.00000 18 -12.3218 2.00000 19 -11.8641 2.00000 20 -11.6012 2.00000 21 -11.2696 2.00000 22 -11.2166 2.00000 23 -10.9567 2.00000 24 -10.9147 2.00000 25 -10.7897 2.00000 26 -10.3291 2.00000 27 -10.3105 2.00000 28 -10.2656 2.00000 29 -10.1504 2.00000 30 -10.0182 2.00000 31 -9.8739 2.00000 32 -9.4436 2.00000 33 -9.3369 2.00000 34 -9.0382 2.00000 35 -8.8506 2.00000 36 -8.5442 2.00000 37 -8.4386 2.00000 38 -7.3681 2.04805 39 -6.9728 -0.04746 40 -2.6197 -0.00000 41 -1.8418 0.00000 42 -0.2788 0.00000 43 0.8335 0.00000 44 0.9929 0.00000 45 1.0960 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -31.7439 2.00000 2 -31.0632 2.00000 3 -30.7026 2.00000 4 -30.0383 2.00000 5 -29.9832 2.00000 6 -29.8921 2.00000 7 -29.2548 2.00000 8 -28.8673 2.00000 9 -27.4875 2.00000 10 -20.8143 2.00000 11 -14.9260 2.00000 12 -14.3870 2.00000 13 -13.3684 2.00000 14 -13.2182 2.00000 15 -13.0072 2.00000 16 -12.4846 2.00000 17 -12.3959 2.00000 18 -12.3217 2.00000 19 -11.8638 2.00000 20 -11.6012 2.00000 21 -11.2697 2.00000 22 -11.2169 2.00000 23 -10.9568 2.00000 24 -10.9149 2.00000 25 -10.7897 2.00000 26 -10.3291 2.00000 27 -10.3107 2.00000 28 -10.2656 2.00000 29 -10.1504 2.00000 30 -10.0180 2.00000 31 -9.8737 2.00000 32 -9.4437 2.00000 33 -9.3369 2.00000 34 -9.0384 2.00000 35 -8.8505 2.00000 36 -8.5436 2.00000 37 -8.4387 2.00000 38 -7.3683 2.04822 39 -6.9728 -0.04750 40 -2.6166 -0.00000 41 -1.8436 0.00000 42 -0.2662 0.00000 43 0.7445 0.00000 44 0.8841 0.00000 45 1.0470 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -31.7439 2.00000 2 -31.0632 2.00000 3 -30.7024 2.00000 4 -30.0379 2.00000 5 -29.9835 2.00000 6 -29.8921 2.00000 7 -29.2550 2.00000 8 -28.8670 2.00000 9 -27.4878 2.00000 10 -20.8143 2.00000 11 -14.9245 2.00000 12 -14.3882 2.00000 13 -13.3688 2.00000 14 -13.2185 2.00000 15 -13.0070 2.00000 16 -12.4833 2.00000 17 -12.3973 2.00000 18 -12.3213 2.00000 19 -11.8632 2.00000 20 -11.6029 2.00000 21 -11.2725 2.00000 22 -11.2141 2.00000 23 -10.9556 2.00000 24 -10.9159 2.00000 25 -10.7902 2.00000 26 -10.3288 2.00000 27 -10.3099 2.00000 28 -10.2646 2.00000 29 -10.1503 2.00000 30 -10.0185 2.00000 31 -9.8736 2.00000 32 -9.4435 2.00000 33 -9.3367 2.00000 34 -9.0407 2.00000 35 -8.8475 2.00000 36 -8.5439 2.00000 37 -8.4390 2.00000 38 -7.3690 2.04896 39 -6.9722 -0.04806 40 -2.6219 -0.00000 41 -1.8907 -0.00000 42 -0.0750 0.00000 43 0.6921 0.00000 44 0.9709 0.00000 45 1.1582 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -31.7429 2.00000 2 -31.0621 2.00000 3 -30.7016 2.00000 4 -30.0370 2.00000 5 -29.9822 2.00000 6 -29.8911 2.00000 7 -29.2537 2.00000 8 -28.8662 2.00000 9 -27.4865 2.00000 10 -20.8140 2.00000 11 -14.9254 2.00000 12 -14.3866 2.00000 13 -13.3676 2.00000 14 -13.2175 2.00000 15 -13.0063 2.00000 16 -12.4839 2.00000 17 -12.3951 2.00000 18 -12.3210 2.00000 19 -11.8631 2.00000 20 -11.6003 2.00000 21 -11.2688 2.00000 22 -11.2157 2.00000 23 -10.9559 2.00000 24 -10.9140 2.00000 25 -10.7884 2.00000 26 -10.3283 2.00000 27 -10.3096 2.00000 28 -10.2646 2.00000 29 -10.1496 2.00000 30 -10.0171 2.00000 31 -9.8724 2.00000 32 -9.4424 2.00000 33 -9.3358 2.00000 34 -9.0373 2.00000 35 -8.8492 2.00000 36 -8.5426 2.00000 37 -8.4372 2.00000 38 -7.3670 2.04673 39 -6.9707 -0.04969 40 -2.6174 -0.00000 41 -1.8362 0.00000 42 -0.2339 0.00000 43 0.8296 0.00000 44 0.9434 0.00000 45 1.1333 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.912 27.791 -0.002 -0.001 0.007 -0.003 -0.003 0.012 27.791 38.791 -0.003 -0.002 0.009 -0.005 -0.004 0.017 -0.002 -0.003 4.383 -0.000 0.001 8.179 -0.000 0.001 -0.001 -0.002 -0.000 4.386 -0.000 -0.000 8.185 -0.001 0.007 0.009 0.001 -0.000 4.387 0.001 -0.001 8.187 -0.003 -0.005 8.179 -0.000 0.001 15.274 -0.001 0.003 -0.003 -0.004 -0.000 8.185 -0.001 -0.001 15.285 -0.001 0.012 0.017 0.001 -0.001 8.187 0.003 -0.001 15.288 total augmentation occupancy for first ion, spin component: 1 12.209 -6.561 1.462 0.264 -0.939 -0.627 -0.111 0.400 -6.561 3.751 -0.971 -0.167 0.588 0.400 0.068 -0.244 1.462 -0.971 5.206 -0.206 0.740 -1.666 0.087 -0.313 0.264 -0.167 -0.206 5.917 0.036 0.087 -2.008 -0.013 -0.939 0.588 0.740 0.036 5.862 -0.312 -0.013 -1.989 -0.627 0.400 -1.666 0.087 -0.312 0.562 -0.036 0.130 -0.111 0.068 0.087 -2.008 -0.013 -0.036 0.716 0.005 0.400 -0.244 -0.313 -0.013 -1.989 0.130 0.005 0.708 ------------------------ 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 489.36052 2652.70000 -1377.12131 -153.49998 -3.16170 -376.34263 Hartree 2264.00305 4431.44049 689.69996 -143.07293 21.73645 -285.73418 E(xc) -406.14684 -406.66012 -407.17391 0.11046 -0.09067 -0.39634 Local -3814.66220 -8194.79947 -409.08665 296.55193 -32.69469 663.10650 n-local -304.68376 -308.98516 -306.78030 -1.48986 -2.29622 2.24822 augment 147.11345 153.70249 151.03590 0.92344 2.95091 -1.41315 Kinetic 1594.40220 1633.30589 1625.94265 -2.02913 15.69629 0.87465 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5349488 -19.2172527 -13.4050157 -2.5060737 2.1403710 2.3430680 in kB -16.8788561 -30.7894466 -21.4772122 -4.0151745 3.4292539 3.7540104 external PRESSURE = -23.0485050 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 ----------------------------------------------------------------------------------------------- 0.153E+02 -.243E+02 -.734E+01 -.182E+02 0.261E+02 0.804E+01 0.261E+01 -.171E+01 -.685E+00 0.149E-02 -.327E-02 -.149E-03 0.315E+01 -.108E+02 -.334E+02 -.133E+02 0.348E+01 0.341E+02 0.102E+02 0.695E+01 0.202E+00 -.234E-02 0.368E-02 0.167E-02 0.772E+02 0.411E+01 -.608E+02 -.918E+02 -.159E+02 0.684E+02 0.144E+02 0.120E+02 -.749E+01 -.553E-03 0.417E-02 0.128E-02 0.317E+02 -.210E+03 0.332E+03 -.296E+02 0.238E+03 -.373E+03 -.191E+01 -.283E+02 0.416E+02 0.899E-03 -.379E-02 0.177E-02 -.143E+03 -.205E+03 -.304E+03 0.166E+03 0.233E+03 0.339E+03 -.229E+02 -.287E+02 -.347E+02 -.199E-03 -.418E-02 -.168E-02 0.384E+03 -.741E+02 -.109E+03 -.432E+03 0.676E+02 0.122E+03 0.488E+02 0.645E+01 -.133E+02 0.363E-02 -.224E-02 -.684E-03 0.352E+03 -.839E+00 -.229E+03 -.389E+03 0.128E+02 0.252E+03 0.374E+02 -.116E+02 -.239E+02 0.195E-02 0.351E-02 -.444E-03 -.228E+02 0.271E+03 -.301E+03 0.302E+02 -.305E+03 0.327E+03 -.683E+01 0.360E+02 -.276E+02 -.326E-02 0.663E-03 0.228E-02 -.430E+03 -.170E+03 0.904E+02 0.472E+03 0.179E+03 -.103E+03 -.418E+02 -.101E+02 0.126E+02 -.910E-02 0.209E-02 0.376E-02 0.257E+03 0.190E+03 0.341E+03 -.276E+03 -.213E+03 -.381E+03 0.192E+02 0.227E+02 0.392E+02 -.324E-02 0.148E-02 0.620E-03 -.146E+03 0.179E+02 0.365E+03 0.156E+03 -.104E+02 -.386E+03 -.110E+02 -.764E+01 0.222E+02 -.966E-02 0.109E-01 -.325E-02 -.415E+03 0.208E+03 -.858E+02 0.427E+03 -.216E+03 0.926E+02 -.111E+02 0.752E+01 -.671E+01 0.369E-02 -.143E-02 0.457E-02 ----------------------------------------------------------------------------------------------- -.372E+02 -.355E+01 -.132E+01 -.114E-12 -.142E-12 -.995E-13 0.372E+02 0.357E+01 0.130E+01 -.167E-01 0.116E-01 0.976E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.10232 7.58647 5.38358 -0.322211 0.024564 0.014513 3.17715 3.91933 5.25375 0.072800 -0.362772 0.879468 3.78564 5.90060 5.22689 -0.173901 0.258367 0.055288 3.17721 8.44264 4.04392 0.121420 -0.571636 0.156305 3.84694 8.45226 6.49115 0.010391 -0.573300 -0.172254 1.59075 7.38359 5.79203 -0.044571 -0.028997 0.017529 1.87621 4.44197 6.08137 0.599895 0.431307 -0.505129 3.51384 2.65105 6.26052 0.550878 1.721802 -1.073141 5.09463 6.35151 4.83815 -0.313704 -0.501427 0.336534 2.54619 3.23687 3.97075 -0.560678 0.182633 -0.415578 4.70223 4.08944 4.11287 -0.770483 -0.206858 0.547391 5.83092 3.27178 5.01773 0.830164 -0.373683 0.159074 ----------------------------------------------------------------------------------- total drift: 0.000535 0.029440 -0.010514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.1378926065 eV energy without entropy= -58.1785941968 energy(sigma->0) = -58.15145980 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.622 0.921 0.480 2.023 2 0.588 0.819 0.423 1.831 3 1.029 1.895 0.020 2.944 4 1.476 3.740 0.006 5.223 5 1.477 3.740 0.006 5.222 6 1.476 3.747 0.006 5.229 7 1.476 3.736 0.005 5.218 8 1.477 3.719 0.005 5.202 9 1.497 3.624 0.011 5.131 10 1.476 3.753 0.006 5.234 11 1.506 3.587 0.006 5.099 12 1.509 3.536 0.003 5.048 -------------------------------------------------- tot 15.61 36.82 0.98 53.40 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 200.597 User time (sec): 199.589 System time (sec): 1.008 Elapsed time (sec): 200.980 Maximum memory used (kb): 919752. Average memory used (kb): N/A Minor page faults: 178516 Major page faults: 0 Voluntary context switches: 5260