./iterations/neb0_image06_iter13_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 21:04:00 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 0.227 0.484- 5 1.64 6 1.64 2 0.559 0.461 0.385- 6 1.67 8 1.68 3 0.331 0.363 0.671- 7 1.65 5 1.66 4 0.339 0.620 0.565- 7 1.69 8 2.17 5 0.332 0.229 0.574- 9 1.48 10 1.49 1 1.64 3 1.66 6 0.604 0.310 0.440- 11 1.49 12 1.49 1 1.64 2 1.67 7 0.284 0.520 0.690- 14 1.55 13 1.56 3 1.65 4 1.69 8 0.506 0.616 0.426- 17 1.49 16 1.56 2 1.68 4 2.17 9 0.332 0.112 0.665- 5 1.48 10 0.215 0.231 0.480- 5 1.49 11 0.666 0.236 0.327- 6 1.49 12 0.696 0.326 0.555- 6 1.49 13 0.129 0.513 0.703- 7 1.56 14 0.344 0.555 0.829- 7 1.55 15 0.345 0.802 0.410- 16 0.540 0.689 0.292- 8 1.56 17 0.592 0.679 0.530- 8 1.49 18 0.327 0.784 0.505- 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) 0.469172160 0.226768430 0.484226330 0.558735870 0.461343910 0.385082700 0.331380460 0.362905580 0.670995730 0.339385080 0.619770680 0.565282210 0.331783100 0.228878580 0.573617470 0.603629480 0.309771150 0.439648150 0.284029090 0.520092330 0.690212970 0.506125250 0.615979380 0.426021930 0.331824340 0.112221390 0.664946600 0.215255910 0.231414630 0.480390720 0.666423180 0.236284230 0.326733340 0.696223270 0.325953510 0.555497090 0.129203990 0.512757080 0.702963740 0.343569210 0.554531250 0.829130410 0.344641920 0.801823500 0.409684390 0.539669450 0.689112380 0.291800740 0.591623730 0.678642860 0.530127020 0.327410660 0.784267070 0.504696470 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) 0.46917216 0.22676843 0.48422633 0.55873587 0.46134391 0.38508270 0.33138046 0.36290558 0.67099573 0.33938508 0.61977068 0.56528221 0.33178310 0.22887858 0.57361747 0.60362948 0.30977115 0.43964815 0.28402909 0.52009233 0.69021297 0.50612525 0.61597938 0.42602193 0.33182434 0.11222139 0.66494660 0.21525591 0.23141463 0.48039072 0.66642318 0.23628423 0.32673334 0.69622327 0.32595351 0.55549709 0.12920399 0.51275708 0.70296374 0.34356921 0.55453125 0.82913041 0.34464192 0.80182350 0.40968439 0.53966945 0.68911238 0.29180074 0.59162373 0.67864286 0.53012702 0.32741066 0.78426707 0.50469647 position of ions in cartesian coordinates (Angst): 4.69172160 2.26768430 4.84226330 5.58735870 4.61343910 3.85082700 3.31380460 3.62905580 6.70995730 3.39385080 6.19770680 5.65282210 3.31783100 2.28878580 5.73617470 6.03629480 3.09771150 4.39648150 2.84029090 5.20092330 6.90212970 5.06125250 6.15979380 4.26021930 3.31824340 1.12221390 6.64946600 2.15255910 2.31414630 4.80390720 6.66423180 2.36284230 3.26733340 6.96223270 3.25953510 5.55497090 1.29203990 5.12757080 7.02963740 3.43569210 5.54531250 8.29130410 3.44641920 8.01823500 4.09684390 5.39669450 6.89112380 2.91800740 5.91623730 6.78642860 5.30127020 3.27410660 7.84267070 5.04696470 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3610947E+03 (-0.1417709E+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 = 939.45803870 -Hartree energ DENC = -2753.24482780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04047145 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01387793 eigenvalues EBANDS = -256.86989959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 361.09472281 eV energy without entropy = 361.10860074 energy(sigma->0) = 361.09934879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3569798E+03 (-0.3440008E+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 = 939.45803870 -Hartree energ DENC = -2753.24482780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04047145 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00692454 eigenvalues EBANDS = -613.87053824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.11488663 eV energy without entropy = 4.10796209 energy(sigma->0) = 4.11257845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9711749E+02 (-0.9658372E+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 = 939.45803870 -Hartree energ DENC = -2753.24482780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04047145 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01348449 eigenvalues EBANDS = -710.99458896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.00260415 eV energy without entropy = -93.01608863 energy(sigma->0) = -93.00709897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4641475E+01 (-0.4622970E+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 = 939.45803870 -Hartree energ DENC = -2753.24482780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04047145 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01502509 eigenvalues EBANDS = -715.63760415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.64407873 eV energy without entropy = -97.65910382 energy(sigma->0) = -97.64908709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1003110E+00 (-0.1002611E+00) number of electron 50.0000042 magnetization augmentation part 2.6542179 magnetization Broyden mixing: rms(total) = 0.21398E+01 rms(broyden)= 0.21389E+01 rms(prec ) = 0.26712E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2753.24482780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.04047145 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01487073 eigenvalues EBANDS = -715.73776081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.74438974 eV energy without entropy = -97.75926048 energy(sigma->0) = -97.74934665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8480822E+01 (-0.3236094E+01) number of electron 50.0000035 magnetization augmentation part 2.0235364 magnetization Broyden mixing: rms(total) = 0.11168E+01 rms(broyden)= 0.11163E+01 rms(prec ) = 0.12458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 1.0779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2853.89317487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.61774626 PAW double counting = 2955.33681530 -2893.57492253 entropy T*S EENTRO = 0.01712142 eigenvalues EBANDS = -611.86034366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26356819 eV energy without entropy = -89.28068961 energy(sigma->0) = -89.26927533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7116416E+00 (-0.1667887E+00) number of electron 50.0000034 magnetization augmentation part 1.9654972 magnetization Broyden mixing: rms(total) = 0.48700E+00 rms(broyden)= 0.48695E+00 rms(prec ) = 0.59555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 1.0704 1.3829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2871.13480280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.10186904 PAW double counting = 4246.99315029 -4185.19613843 entropy T*S EENTRO = 0.01555636 eigenvalues EBANDS = -595.42475099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.55192664 eV energy without entropy = -88.56748300 energy(sigma->0) = -88.55711210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3712620E+00 (-0.6921121E-01) number of electron 50.0000035 magnetization augmentation part 1.9883138 magnetization Broyden mixing: rms(total) = 0.17408E+00 rms(broyden)= 0.17406E+00 rms(prec ) = 0.23825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 2.1121 1.0728 1.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2886.36606215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.32030124 PAW double counting = 4904.26734622 -4842.43755524 entropy T*S EENTRO = 0.01247136 eigenvalues EBANDS = -581.07035597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.18066465 eV energy without entropy = -88.19313601 energy(sigma->0) = -88.18482177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9047667E-01 (-0.1599401E-01) number of electron 50.0000035 magnetization augmentation part 1.9780963 magnetization Broyden mixing: rms(total) = 0.56271E-01 rms(broyden)= 0.56240E-01 rms(prec ) = 0.96804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.2656 1.2352 0.9689 0.9689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2902.39623302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.29775671 PAW double counting = 5138.79747993 -5077.02266239 entropy T*S EENTRO = 0.01224713 eigenvalues EBANDS = -565.87196624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09018799 eV energy without entropy = -88.10243512 energy(sigma->0) = -88.09427036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1029367E-01 (-0.1946763E-02) number of electron 50.0000035 magnetization augmentation part 1.9776538 magnetization Broyden mixing: rms(total) = 0.30996E-01 rms(broyden)= 0.30990E-01 rms(prec ) = 0.64793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 2.2888 1.7936 1.0281 1.0281 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2907.07238826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.49491521 PAW double counting = 5152.63683558 -5090.86179562 entropy T*S EENTRO = 0.01221611 eigenvalues EBANDS = -561.38286722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.07989431 eV energy without entropy = -88.09211042 energy(sigma->0) = -88.08396635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.9262045E-03 (-0.1511915E-02) number of electron 50.0000035 magnetization augmentation part 1.9798888 magnetization Broyden mixing: rms(total) = 0.18385E-01 rms(broyden)= 0.18376E-01 rms(prec ) = 0.42358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 2.4243 2.1007 1.0204 1.0204 0.9804 0.9804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2911.13034698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.60659939 PAW double counting = 5130.99929868 -5069.21203270 entropy T*S EENTRO = 0.01222929 eigenvalues EBANDS = -557.44790568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.07896811 eV energy without entropy = -88.09119740 energy(sigma->0) = -88.08304454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2424502E-02 (-0.4400097E-03) number of electron 50.0000035 magnetization augmentation part 1.9775143 magnetization Broyden mixing: rms(total) = 0.10798E-01 rms(broyden)= 0.10793E-01 rms(prec ) = 0.26999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 2.6534 2.5163 0.9509 1.1307 1.1307 1.0005 1.0005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2913.93493186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.67593355 PAW double counting = 5119.78885088 -5057.99288173 entropy T*S EENTRO = 0.01223626 eigenvalues EBANDS = -554.72378960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.08139261 eV energy without entropy = -88.09362887 energy(sigma->0) = -88.08547136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3816561E-02 (-0.2311038E-03) number of electron 50.0000035 magnetization augmentation part 1.9800722 magnetization Broyden mixing: rms(total) = 0.91663E-02 rms(broyden)= 0.91637E-02 rms(prec ) = 0.17420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 3.1323 2.7123 1.8917 0.9196 1.0607 1.0607 0.9681 0.9681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2915.71001069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.68782643 PAW double counting = 5102.61220407 -5040.80107796 entropy T*S EENTRO = 0.01221169 eigenvalues EBANDS = -552.97955260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.08520917 eV energy without entropy = -88.09742086 energy(sigma->0) = -88.08927973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3563901E-02 (-0.9812462E-04) number of electron 50.0000035 magnetization augmentation part 1.9783066 magnetization Broyden mixing: rms(total) = 0.47491E-02 rms(broyden)= 0.47472E-02 rms(prec ) = 0.91382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6949 4.3589 2.5673 2.0506 1.2071 0.9253 1.0285 1.0285 1.0440 1.0440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.30045906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72010455 PAW double counting = 5107.72996718 -5045.91862928 entropy T*S EENTRO = 0.01223642 eigenvalues EBANDS = -551.42518279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.08877307 eV energy without entropy = -88.10100949 energy(sigma->0) = -88.09285188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2605202E-02 (-0.7612399E-04) number of electron 50.0000035 magnetization augmentation part 1.9776853 magnetization Broyden mixing: rms(total) = 0.41702E-02 rms(broyden)= 0.41675E-02 rms(prec ) = 0.64986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7096 5.0219 2.6671 2.2207 1.2047 1.0873 0.9453 1.0131 1.0131 0.9617 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.80943144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72218575 PAW double counting = 5107.87351583 -5046.06374168 entropy T*S EENTRO = 0.01225763 eigenvalues EBANDS = -550.91935426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09137827 eV energy without entropy = -88.10363591 energy(sigma->0) = -88.09546415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1151839E-02 (-0.2656615E-04) number of electron 50.0000035 magnetization augmentation part 1.9783892 magnetization Broyden mixing: rms(total) = 0.34773E-02 rms(broyden)= 0.34760E-02 rms(prec ) = 0.50087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7085 5.4253 2.4881 2.4881 1.1008 1.1008 0.9515 0.9515 1.2557 1.0968 1.0968 0.8384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.89265774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71842729 PAW double counting = 5107.83846897 -5046.02785606 entropy T*S EENTRO = 0.01225161 eigenvalues EBANDS = -550.83435408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09253011 eV energy without entropy = -88.10478172 energy(sigma->0) = -88.09661398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.9092994E-03 (-0.3425394E-04) number of electron 50.0000035 magnetization augmentation part 1.9784987 magnetization Broyden mixing: rms(total) = 0.25408E-02 rms(broyden)= 0.25385E-02 rms(prec ) = 0.36288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8187 6.4347 2.8629 2.3733 1.9872 1.1939 0.9432 1.0864 1.0864 0.9500 0.9500 0.9780 0.9780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.94851691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71819715 PAW double counting = 5108.65453137 -5046.84399074 entropy T*S EENTRO = 0.01224746 eigenvalues EBANDS = -550.77909763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09343941 eV energy without entropy = -88.10568687 energy(sigma->0) = -88.09752190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.5694278E-03 (-0.1294524E-04) number of electron 50.0000035 magnetization augmentation part 1.9787136 magnetization Broyden mixing: rms(total) = 0.14323E-02 rms(broyden)= 0.14312E-02 rms(prec ) = 0.20206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8449 6.9341 3.2872 2.5579 2.0712 1.4216 0.9191 0.9191 1.0376 1.0376 0.9678 0.9678 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.84642163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71024666 PAW double counting = 5107.56569413 -5045.75435507 entropy T*S EENTRO = 0.01225351 eigenvalues EBANDS = -550.87461633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09400884 eV energy without entropy = -88.10626235 energy(sigma->0) = -88.09809334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2347835E-03 (-0.3116853E-05) number of electron 50.0000035 magnetization augmentation part 1.9786576 magnetization Broyden mixing: rms(total) = 0.79318E-03 rms(broyden)= 0.79289E-03 rms(prec ) = 0.10919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8386 7.0641 3.4065 2.4042 2.4042 1.5141 1.0902 0.9385 0.9385 1.0712 1.0712 0.9867 0.9867 0.9319 0.9319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.88963911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71178920 PAW double counting = 5108.42709781 -5046.61608221 entropy T*S EENTRO = 0.01225760 eigenvalues EBANDS = -550.83285680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09424362 eV energy without entropy = -88.10650122 energy(sigma->0) = -88.09832949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1491849E-03 (-0.4171009E-05) number of electron 50.0000035 magnetization augmentation part 1.9783501 magnetization Broyden mixing: rms(total) = 0.75749E-03 rms(broyden)= 0.75672E-03 rms(prec ) = 0.98561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8855 7.2825 4.0278 2.4845 2.4845 1.6212 1.6212 0.9526 0.9526 0.9095 0.9504 0.9504 1.0121 1.0121 1.0106 1.0106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.89910216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71245402 PAW double counting = 5108.79156252 -5046.98106880 entropy T*S EENTRO = 0.01226267 eigenvalues EBANDS = -550.82369095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09439281 eV energy without entropy = -88.10665548 energy(sigma->0) = -88.09848036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.4136843E-04 (-0.5710836E-06) number of electron 50.0000035 magnetization augmentation part 1.9784186 magnetization Broyden mixing: rms(total) = 0.30071E-03 rms(broyden)= 0.30065E-03 rms(prec ) = 0.39638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8984 7.5947 4.3942 2.6043 2.6043 1.9988 1.5376 0.9643 0.9643 1.0125 1.0125 0.9568 0.9568 0.9890 0.9890 0.9044 0.8905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.88349730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71176668 PAW double counting = 5108.53624374 -5046.72549825 entropy T*S EENTRO = 0.01226026 eigenvalues EBANDS = -550.83889920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09443418 eV energy without entropy = -88.10669444 energy(sigma->0) = -88.09852093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1912791E-04 (-0.6251148E-06) number of electron 50.0000035 magnetization augmentation part 1.9784880 magnetization Broyden mixing: rms(total) = 0.14153E-03 rms(broyden)= 0.14114E-03 rms(prec ) = 0.18424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8830 7.8227 4.7222 2.7838 2.5716 2.0802 1.5576 0.9655 0.9655 1.0223 1.0223 0.9708 0.9708 1.0185 1.0185 0.9245 0.7972 0.7972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.87902196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71169234 PAW double counting = 5108.42733950 -5046.61654790 entropy T*S EENTRO = 0.01226015 eigenvalues EBANDS = -550.84336532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09445330 eV energy without entropy = -88.10671345 energy(sigma->0) = -88.09854002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6026378E-05 (-0.1076920E-06) number of electron 50.0000035 magnetization augmentation part 1.9784880 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 939.45803870 -Hartree energ DENC = -2917.88265688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71192246 PAW double counting = 5108.33718367 -5046.52645381 entropy T*S EENTRO = 0.01226034 eigenvalues EBANDS = -550.83990501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09445933 eV energy without entropy = -88.10671967 energy(sigma->0) = -88.09854611 -------------------------------------------------------------------------------------------------------- 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 -79.7327 2 -80.1289 3 -79.3460 4 -78.8031 5 -93.0430 6 -93.3959 7 -92.8426 8 -94.4184 9 -39.6085 10 -39.6320 11 -39.9360 12 -39.8634 13 -39.1796 14 -39.0641 15 -39.3067 16 -40.4555 17 -40.1329 18 -39.9321 E-fermi : -5.2264 XC(G=0): -2.6511 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2131 2.00000 2 -23.7305 2.00000 3 -23.2651 2.00000 4 -21.9189 2.00000 5 -14.1416 2.00000 6 -13.0985 2.00000 7 -12.3782 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-.244E+02 0.355E+01 0.189E+02 -.151E-02 0.928E-03 0.221E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69172 2.26768 4.84226 0.354799 -0.041951 -0.199079 5.58736 4.61344 3.85083 -0.716866 0.936087 0.541750 3.31380 3.62906 6.70996 0.024626 -0.450733 -0.443613 3.39385 6.19771 5.65282 1.227596 -1.295120 -0.734217 3.31783 2.28879 5.73617 -0.100495 0.573413 0.508185 6.03629 3.09771 4.39648 -0.432557 0.144474 0.085899 2.84029 5.20092 6.90213 0.177756 0.157844 0.040742 5.06125 6.15979 4.26022 -0.060312 -0.455962 1.208592 3.31824 1.12221 6.64947 -0.022774 -0.134795 -0.072178 2.15256 2.31415 4.80391 0.034920 -0.042753 0.039299 6.66423 2.36284 3.26733 -0.016020 0.124740 0.008621 6.96223 3.25954 5.55497 -0.030351 0.012020 -0.051456 1.29204 5.12757 7.02964 0.857011 0.401880 -0.295122 3.43569 5.54531 8.29130 -0.311650 0.128788 -0.856455 3.44642 8.01823 4.09684 -0.525316 -0.024656 2.976302 5.39669 6.89112 2.91801 -1.137675 -0.421738 0.817610 5.91624 6.78643 5.30127 -0.010418 -0.087748 -0.007632 3.27411 7.84267 5.04696 0.687724 0.476209 -3.567248 ----------------------------------------------------------------------------------- total drift: 0.019374 0.009279 -0.011225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.0944593297 eV energy without entropy= -88.1067196717 energy(sigma->0) = -88.09854611 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.240 2.935 0.005 4.179 3 1.237 2.964 0.005 4.206 4 1.263 2.814 0.004 4.081 5 0.672 0.953 0.302 1.927 6 0.673 0.943 0.292 1.907 7 0.667 0.904 0.273 1.845 8 0.681 0.797 0.178 1.656 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.144 0.001 0.000 0.145 14 0.145 0.001 0.000 0.146 15 0.133 0.001 0.000 0.134 16 0.138 0.001 0.000 0.139 17 0.150 0.001 0.000 0.151 18 0.116 0.001 0.000 0.117 -------------------------------------------------- tot 9.10 15.29 1.06 25.46 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.956 User time (sec): 161.048 System time (sec): 0.908 Elapsed time (sec): 162.179 Maximum memory used (kb): 889564. Average memory used (kb): N/A Minor page faults: 180998 Major page faults: 0 Voluntary context switches: 3477