./iterations/neb0_image03_iter19_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finishedvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:20:56 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.469 0.232 0.479- 5 1.65 6 1.67 2 0.548 0.476 0.380- 6 1.68 8 1.70 3 0.332 0.375 0.662- 5 1.63 7 1.64 4 0.308 0.636 0.592- 18 0.95 7 1.68 5 0.331 0.242 0.568- 10 1.51 9 1.51 3 1.63 1 1.65 6 0.599 0.326 0.434- 11 1.51 12 1.51 1 1.67 2 1.68 7 0.274 0.521 0.710- 13 1.49 14 1.50 3 1.64 4 1.68 8 0.513 0.642 0.389- 16 1.47 17 1.50 15 1.53 2 1.70 9 0.326 0.118 0.654- 5 1.51 10 0.214 0.244 0.473- 5 1.51 11 0.669 0.243 0.328- 6 1.51 12 0.691 0.336 0.554- 6 1.51 13 0.127 0.504 0.721- 7 1.49 14 0.343 0.547 0.840- 7 1.50 15 0.385 0.722 0.369- 8 1.53 16 0.586 0.697 0.274- 8 1.47 17 0.574 0.681 0.520- 8 1.50 18 0.321 0.731 0.585- 4 0.95 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) 0.469401390 0.231711370 0.478728430 0.548006990 0.475552700 0.379695730 0.331667450 0.375313890 0.661746980 0.308083730 0.636371070 0.591868820 0.330672930 0.241671160 0.568224400 0.599463700 0.325738150 0.434305270 0.274400900 0.521064540 0.709603560 0.513437960 0.642160770 0.388514290 0.325511860 0.117858590 0.654423560 0.213960910 0.244150720 0.472538830 0.669125220 0.242902970 0.328385930 0.691092200 0.336070840 0.554448770 0.126737410 0.504384340 0.721024830 0.342687790 0.547149420 0.840051160 0.384947600 0.722114720 0.369347490 0.586181120 0.696914500 0.273517260 0.574195650 0.680699670 0.520095390 0.320511300 0.730688540 0.584537310 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.46940139 0.23171137 0.47872843 0.54800699 0.47555270 0.37969573 0.33166745 0.37531389 0.66174698 0.30808373 0.63637107 0.59186882 0.33067293 0.24167116 0.56822440 0.59946370 0.32573815 0.43430527 0.27440090 0.52106454 0.70960356 0.51343796 0.64216077 0.38851429 0.32551186 0.11785859 0.65442356 0.21396091 0.24415072 0.47253883 0.66912522 0.24290297 0.32838593 0.69109220 0.33607084 0.55444877 0.12673741 0.50438434 0.72102483 0.34268779 0.54714942 0.84005116 0.38494760 0.72211472 0.36934749 0.58618112 0.69691450 0.27351726 0.57419565 0.68069967 0.52009539 0.32051130 0.73068854 0.58453731 position of ions in cartesian coordinates (Angst): 4.69401390 2.31711370 4.78728430 5.48006990 4.75552700 3.79695730 3.31667450 3.75313890 6.61746980 3.08083730 6.36371070 5.91868820 3.30672930 2.41671160 5.68224400 5.99463700 3.25738150 4.34305270 2.74400900 5.21064540 7.09603560 5.13437960 6.42160770 3.88514290 3.25511860 1.17858590 6.54423560 2.13960910 2.44150720 4.72538830 6.69125220 2.42902970 3.28385930 6.91092200 3.36070840 5.54448770 1.26737410 5.04384340 7.21024830 3.42687790 5.47149420 8.40051160 3.84947600 7.22114720 3.69347490 5.86181120 6.96914500 2.73517260 5.74195650 6.80699670 5.20095390 3.20511300 7.30688540 5.84537310 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4063 (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 : 632 total energy-change (2. order) : 0.3626108E+03 (-0.1429216E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2712.65330532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64534610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01313046 eigenvalues EBANDS = -269.02601668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.61079337 eV energy without entropy = 362.62392383 energy(sigma->0) = 362.61517019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3583142E+03 (-0.3454115E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2712.65330532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64534610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00996028 eigenvalues EBANDS = -627.36330242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.29659837 eV energy without entropy = 4.28663809 energy(sigma->0) = 4.29327827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9915706E+02 (-0.9878326E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2712.65330532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64534610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02134507 eigenvalues EBANDS = -726.53174433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.86045876 eV energy without entropy = -94.88180382 energy(sigma->0) = -94.86757378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4486125E+01 (-0.4476591E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2712.65330532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64534610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03641292 eigenvalues EBANDS = -731.03293736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.34658393 eV energy without entropy = -99.38299685 energy(sigma->0) = -99.35872157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8778957E-01 (-0.8774498E-01) number of electron 50.0000084 magnetization augmentation part 2.6828852 magnetization Broyden mixing: rms(total) = 0.21739E+01 rms(broyden)= 0.21727E+01 rms(prec ) = 0.26916E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2712.65330532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.64534610 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03600869 eigenvalues EBANDS = -731.12032269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.43437349 eV energy without entropy = -99.47038219 energy(sigma->0) = -99.44637639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8545487E+01 (-0.3092057E+01) number of electron 50.0000071 magnetization augmentation part 2.1137382 magnetization Broyden mixing: rms(total) = 0.11316E+01 rms(broyden)= 0.11312E+01 rms(prec ) = 0.12664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 1.1420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2814.38596812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.30983416 PAW double counting = 3022.19226164 -2960.57196159 entropy T*S EENTRO = 0.03024608 eigenvalues EBANDS = -626.03153143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88888633 eV energy without entropy = -90.91913241 energy(sigma->0) = -90.89896836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7908324E+00 (-0.1709701E+00) number of electron 50.0000070 magnetization augmentation part 2.0297869 magnetization Broyden mixing: rms(total) = 0.47731E+00 rms(broyden)= 0.47725E+00 rms(prec ) = 0.58736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 1.1424 1.3507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2838.31619425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.24413425 PAW double counting = 4492.70074637 -4431.17131306 entropy T*S EENTRO = 0.02503822 eigenvalues EBANDS = -603.14869838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09805391 eV energy without entropy = -90.12309213 energy(sigma->0) = -90.10639999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3883970E+00 (-0.5820106E-01) number of electron 50.0000071 magnetization augmentation part 2.0519308 magnetization Broyden mixing: rms(total) = 0.16803E+00 rms(broyden)= 0.16802E+00 rms(prec ) = 0.23249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 2.1619 1.0983 1.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2853.03712078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.45688620 PAW double counting = 5133.17411066 -5071.64634158 entropy T*S EENTRO = 0.02166957 eigenvalues EBANDS = -589.24709393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70965691 eV energy without entropy = -89.73132648 energy(sigma->0) = -89.71688010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9278468E-01 (-0.1355356E-01) number of electron 50.0000071 magnetization augmentation part 2.0535808 magnetization Broyden mixing: rms(total) = 0.43987E-01 rms(broyden)= 0.43964E-01 rms(prec ) = 0.88861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 2.3783 1.0867 1.0867 1.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2869.19046930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47902444 PAW double counting = 5387.39076953 -5325.92321274 entropy T*S EENTRO = 0.01950425 eigenvalues EBANDS = -573.96072136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.61687224 eV energy without entropy = -89.63637648 energy(sigma->0) = -89.62337365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8257155E-02 (-0.4242817E-02) number of electron 50.0000071 magnetization augmentation part 2.0444813 magnetization Broyden mixing: rms(total) = 0.32228E-01 rms(broyden)= 0.32215E-01 rms(prec ) = 0.57363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5623 2.2928 2.2928 0.9500 1.1380 1.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2877.56909005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.83838271 PAW double counting = 5415.97631996 -5354.52353192 entropy T*S EENTRO = 0.01801186 eigenvalues EBANDS = -565.91694058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.60861508 eV energy without entropy = -89.62662694 energy(sigma->0) = -89.61461903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4739427E-02 (-0.1241954E-02) number of electron 50.0000071 magnetization augmentation part 2.0510142 magnetization Broyden mixing: rms(total) = 0.14619E-01 rms(broyden)= 0.14609E-01 rms(prec ) = 0.33023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 2.6183 2.3214 1.0174 1.0174 1.1201 1.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2879.05918570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77476693 PAW double counting = 5348.19409964 -5286.70114473 entropy T*S EENTRO = 0.01744195 eigenvalues EBANDS = -564.40756553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.61335451 eV energy without entropy = -89.63079645 energy(sigma->0) = -89.61916849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1366027E-02 (-0.3327222E-03) number of electron 50.0000071 magnetization augmentation part 2.0500768 magnetization Broyden mixing: rms(total) = 0.12806E-01 rms(broyden)= 0.12805E-01 rms(prec ) = 0.24146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5935 2.9057 2.5901 0.9381 1.2081 1.2081 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2881.69743356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87299610 PAW double counting = 5359.61818840 -5298.12473737 entropy T*S EENTRO = 0.01707561 eigenvalues EBANDS = -561.86904265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.61472053 eV energy without entropy = -89.63179615 energy(sigma->0) = -89.62041241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 754 total energy-change (2. order) :-0.4217738E-02 (-0.4563971E-03) number of electron 50.0000071 magnetization augmentation part 2.0472302 magnetization Broyden mixing: rms(total) = 0.96595E-02 rms(broyden)= 0.96524E-02 rms(prec ) = 0.15774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 3.3333 2.3974 2.3974 0.9484 1.1329 1.1329 0.9710 0.9710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2883.45215655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89606531 PAW double counting = 5358.40688235 -5296.90782990 entropy T*S EENTRO = 0.01672165 eigenvalues EBANDS = -560.14685407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.61893827 eV energy without entropy = -89.63565993 energy(sigma->0) = -89.62451216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.2307405E-02 (-0.9763219E-04) number of electron 50.0000071 magnetization augmentation part 2.0472640 magnetization Broyden mixing: rms(total) = 0.69800E-02 rms(broyden)= 0.69794E-02 rms(prec ) = 0.10553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 3.9990 2.4442 2.4442 1.1527 1.1527 1.0042 0.8916 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.39181278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92256915 PAW double counting = 5365.18310496 -5303.68204540 entropy T*S EENTRO = 0.01659463 eigenvalues EBANDS = -559.23788917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62124568 eV energy without entropy = -89.63784030 energy(sigma->0) = -89.62677722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2154189E-02 (-0.1068390E-03) number of electron 50.0000071 magnetization augmentation part 2.0477026 magnetization Broyden mixing: rms(total) = 0.29869E-02 rms(broyden)= 0.29810E-02 rms(prec ) = 0.53886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7768 5.2054 2.7155 2.2156 1.4320 0.9523 1.0026 1.1148 1.1148 1.0076 1.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.67668368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92045355 PAW double counting = 5361.47116039 -5299.97061377 entropy T*S EENTRO = 0.01656095 eigenvalues EBANDS = -558.95251023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62339987 eV energy without entropy = -89.63996081 energy(sigma->0) = -89.62892018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.1314789E-02 (-0.1358289E-04) number of electron 50.0000071 magnetization augmentation part 2.0481504 magnetization Broyden mixing: rms(total) = 0.22777E-02 rms(broyden)= 0.22773E-02 rms(prec ) = 0.36982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 5.7163 2.7407 2.4579 1.7293 1.0278 1.0278 1.1456 1.1456 1.1951 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.66580651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90901002 PAW double counting = 5358.37969998 -5296.87770272 entropy T*S EENTRO = 0.01655723 eigenvalues EBANDS = -558.95470559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62471466 eV energy without entropy = -89.64127188 energy(sigma->0) = -89.63023373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1020164E-02 (-0.1447126E-04) number of electron 50.0000071 magnetization augmentation part 2.0482809 magnetization Broyden mixing: rms(total) = 0.10496E-02 rms(broyden)= 0.10487E-02 rms(prec ) = 0.17162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8744 6.4075 3.0117 2.5567 1.9184 1.0272 1.0272 1.4560 1.1209 1.1209 0.9344 0.9560 0.9560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.74613669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90848261 PAW double counting = 5359.87840863 -5298.37712152 entropy T*S EENTRO = 0.01657043 eigenvalues EBANDS = -558.87417121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62573482 eV energy without entropy = -89.64230525 energy(sigma->0) = -89.63125829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3234420E-03 (-0.4164306E-05) number of electron 50.0000071 magnetization augmentation part 2.0480179 magnetization Broyden mixing: rms(total) = 0.80605E-03 rms(broyden)= 0.80553E-03 rms(prec ) = 0.11702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9400 7.0791 3.6651 2.6017 2.2135 1.0281 1.0281 1.3667 1.0861 1.0861 1.1159 1.1159 0.9172 0.9172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.75110820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90834876 PAW double counting = 5360.92818180 -5299.42749520 entropy T*S EENTRO = 0.01657069 eigenvalues EBANDS = -558.86878905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62605826 eV energy without entropy = -89.64262895 energy(sigma->0) = -89.63158182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1596191E-03 (-0.1140285E-05) number of electron 50.0000071 magnetization augmentation part 2.0480455 magnetization Broyden mixing: rms(total) = 0.45356E-03 rms(broyden)= 0.45351E-03 rms(prec ) = 0.66157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9857 7.4859 3.9559 2.6064 1.9861 1.9861 1.0350 1.0350 1.1247 1.1247 1.2622 1.2622 1.0864 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.72232566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90644608 PAW double counting = 5360.87554132 -5299.37459533 entropy T*S EENTRO = 0.01657157 eigenvalues EBANDS = -558.89608879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62621788 eV energy without entropy = -89.64278945 energy(sigma->0) = -89.63174174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.9938517E-04 (-0.1988516E-05) number of electron 50.0000071 magnetization augmentation part 2.0480303 magnetization Broyden mixing: rms(total) = 0.38301E-03 rms(broyden)= 0.38263E-03 rms(prec ) = 0.50515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9956 7.6452 4.3763 2.6308 2.6308 2.0182 1.0403 1.0403 1.3494 1.1100 1.1100 1.1478 1.1478 0.8994 0.8994 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.71828023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90696914 PAW double counting = 5361.01972164 -5299.51883441 entropy T*S EENTRO = 0.01657268 eigenvalues EBANDS = -558.90069903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62631727 eV energy without entropy = -89.64288995 energy(sigma->0) = -89.63184149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2582094E-04 (-0.2905233E-06) number of electron 50.0000071 magnetization augmentation part 2.0480092 magnetization Broyden mixing: rms(total) = 0.32343E-03 rms(broyden)= 0.32340E-03 rms(prec ) = 0.40965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9823 7.7809 4.5745 2.8312 2.4710 1.9996 1.3119 1.3119 1.0417 1.0417 1.3685 1.1158 1.1158 0.9099 0.9099 0.9661 0.9661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.71806246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90696421 PAW double counting = 5360.88708652 -5299.38623411 entropy T*S EENTRO = 0.01657418 eigenvalues EBANDS = -558.90090437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62634309 eV energy without entropy = -89.64291727 energy(sigma->0) = -89.63186781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7301899E-05 (-0.2694351E-06) number of electron 50.0000071 magnetization augmentation part 2.0480092 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.93308174 -Hartree energ DENC = -2884.71792767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90688901 PAW double counting = 5360.78758871 -5299.28673893 entropy T*S EENTRO = 0.01657561 eigenvalues EBANDS = -558.90097007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62635039 eV energy without entropy = -89.64292600 energy(sigma->0) = -89.63187559 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.4813 2 -79.4480 3 -79.8485 4 -79.8066 5 -93.1648 6 -93.1815 7 -93.3003 8 -92.7860 9 -39.6161 10 -39.5365 11 -39.5331 12 -39.4890 13 -39.6690 14 -39.7374 15 -39.6400 16 -39.2921 17 -39.4590 18 -44.4347 E-fermi : -5.5908 XC(G=0): -2.6500 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2711 2.00000 2 -23.8980 2.00000 3 -23.5052 2.00000 4 -23.0500 2.00000 5 -14.1990 2.00000 6 -13.4237 2.00000 7 -12.7351 2.00000 8 -11.6520 2.00000 9 -10.4277 2.00000 10 -9.9253 2.00000 11 -9.3549 2.00000 12 -9.1930 2.00000 13 -8.7777 2.00000 14 -8.5688 2.00000 15 -8.3844 2.00000 16 -8.0231 2.00000 17 -7.6957 2.00000 18 -7.3598 2.00000 19 -7.0941 2.00000 20 -7.0730 2.00000 21 -6.8152 2.00000 22 -6.1732 2.00030 23 -6.0830 2.00275 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.6263503885 eV energy without entropy= -89.6429260023 energy(sigma->0) = -89.63187559 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.956 0.005 4.200 2 1.229 2.942 0.004 4.175 3 1.234 2.985 0.005 4.223 4 1.231 2.971 0.008 4.210 5 0.668 0.946 0.304 1.918 6 0.664 0.914 0.279 1.857 7 0.667 0.935 0.291 1.893 8 0.680 0.938 0.186 1.804 9 0.150 0.001 0.000 0.150 10 0.150 0.001 0.000 0.150 11 0.148 0.001 0.000 0.149 12 0.149 0.001 0.000 0.149 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.151 15 0.147 0.001 0.000 0.147 16 0.155 0.001 0.000 0.156 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.12 15.60 1.08 25.80 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.604 User time (sec): 157.713 System time (sec): 0.892 Elapsed time (sec): 158.985 Maximum memory used (kb): 884304. Average memory used (kb): N/A Minor page faults: 166164 Major page faults: 0 Voluntary context switches: 4301