./iterations/neb0_image01_iter11_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 20:58:20 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 0.468 0.244 0.471- 6 1.64 5 1.64 2 0.561 0.476 0.365- 8 1.65 6 1.66 3 0.331 0.380 0.659- 7 1.63 5 1.65 4 0.272 0.644 0.631- 18 0.99 7 1.64 5 0.327 0.250 0.556- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.602 0.329 0.432- 11 1.49 12 1.49 1 1.64 2 1.66 7 0.267 0.512 0.728- 13 1.49 14 1.49 3 1.63 4 1.64 8 0.525 0.637 0.371- 16 1.48 15 1.50 17 1.50 2 1.65 9 0.317 0.127 0.638- 5 1.48 10 0.214 0.265 0.461- 5 1.49 11 0.675 0.249 0.330- 6 1.49 12 0.685 0.350 0.555- 6 1.49 13 0.121 0.488 0.748- 7 1.49 14 0.342 0.531 0.856- 7 1.49 15 0.388 0.685 0.335- 8 1.50 16 0.613 0.704 0.272- 8 1.48 17 0.559 0.689 0.507- 8 1.50 18 0.342 0.713 0.615- 4 0.99 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) 0.467812500 0.243934660 0.471321790 0.561135360 0.475873430 0.365445350 0.331486710 0.379579500 0.658693490 0.271834750 0.644197200 0.630963950 0.327203570 0.250306660 0.556156340 0.602340500 0.329201350 0.431911810 0.267047750 0.512342430 0.728340340 0.525481940 0.636535140 0.370651590 0.316564750 0.126794450 0.637877340 0.213730670 0.264642540 0.461152250 0.675403010 0.248803960 0.329965310 0.684938120 0.350347600 0.554576850 0.121105480 0.487836480 0.748205830 0.341773070 0.531066460 0.856267760 0.387959800 0.684526600 0.335357720 0.613035250 0.704374420 0.271936210 0.559167540 0.689473660 0.506923400 0.342065380 0.712681410 0.615310670 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) 0.46781250 0.24393466 0.47132179 0.56113536 0.47587343 0.36544535 0.33148671 0.37957950 0.65869349 0.27183475 0.64419720 0.63096395 0.32720357 0.25030666 0.55615634 0.60234050 0.32920135 0.43191181 0.26704775 0.51234243 0.72834034 0.52548194 0.63653514 0.37065159 0.31656475 0.12679445 0.63787734 0.21373067 0.26464254 0.46115225 0.67540301 0.24880396 0.32996531 0.68493812 0.35034760 0.55457685 0.12110548 0.48783648 0.74820583 0.34177307 0.53106646 0.85626776 0.38795980 0.68452660 0.33535772 0.61303525 0.70437442 0.27193621 0.55916754 0.68947366 0.50692340 0.34206538 0.71268141 0.61531067 position of ions in cartesian coordinates (Angst): 4.67812500 2.43934660 4.71321790 5.61135360 4.75873430 3.65445350 3.31486710 3.79579500 6.58693490 2.71834750 6.44197200 6.30963950 3.27203570 2.50306660 5.56156340 6.02340500 3.29201350 4.31911810 2.67047750 5.12342430 7.28340340 5.25481940 6.36535140 3.70651590 3.16564750 1.26794450 6.37877340 2.13730670 2.64642540 4.61152250 6.75403010 2.48803960 3.29965310 6.84938120 3.50347600 5.54576850 1.21105480 4.87836480 7.48205830 3.41773070 5.31066460 8.56267760 3.87959800 6.84526600 3.35357720 6.13035250 7.04374420 2.71936210 5.59167540 6.89473660 5.06923400 3.42065380 7.12681410 6.15310670 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1343 Maximum index for augmentation-charges 4066 (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) : 0.3648068E+03 (-0.1428920E+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 = 852.42704524 -Hartree energ DENC = -2648.80624277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75136566 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00548827 eigenvalues EBANDS = -271.29572192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.80675248 eV energy without entropy = 364.80126421 energy(sigma->0) = 364.80492306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3623603E+03 (-0.3504635E+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 = 852.42704524 -Hartree energ DENC = -2648.80624277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75136566 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00362815 eigenvalues EBANDS = -633.65414085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.44647342 eV energy without entropy = 2.44284527 energy(sigma->0) = 2.44526404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9824771E+02 (-0.9792936E+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 = 852.42704524 -Hartree energ DENC = -2648.80624277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75136566 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02646412 eigenvalues EBANDS = -731.92468510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.80123485 eV energy without entropy = -95.82769897 energy(sigma->0) = -95.81005623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4259993E+01 (-0.4249894E+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 = 852.42704524 -Hartree energ DENC = -2648.80624277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75136566 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03655596 eigenvalues EBANDS = -736.19476957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.06122749 eV energy without entropy = -100.09778345 energy(sigma->0) = -100.07341281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8429415E-01 (-0.8424633E-01) number of electron 50.0000051 magnetization augmentation part 2.6773905 magnetization Broyden mixing: rms(total) = 0.22166E+01 rms(broyden)= 0.22156E+01 rms(prec ) = 0.27280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2648.80624277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75136566 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03613006 eigenvalues EBANDS = -736.27863783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14552164 eV energy without entropy = -100.18165170 energy(sigma->0) = -100.15756499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8632246E+01 (-0.3110208E+01) number of electron 50.0000042 magnetization augmentation part 2.1141522 magnetization Broyden mixing: rms(total) = 0.11605E+01 rms(broyden)= 0.11601E+01 rms(prec ) = 0.12936E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2751.52144607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.50252461 PAW double counting = 3096.67910221 -3035.09718803 entropy T*S EENTRO = 0.02384188 eigenvalues EBANDS = -630.16230636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.51327532 eV energy without entropy = -91.53711720 energy(sigma->0) = -91.52122261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8093315E+00 (-0.1793300E+00) number of electron 50.0000041 magnetization augmentation part 2.0281431 magnetization Broyden mixing: rms(total) = 0.48253E+00 rms(broyden)= 0.48246E+00 rms(prec ) = 0.58876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 1.1364 1.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2776.98054899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.55268973 PAW double counting = 4695.05296765 -4633.58761493 entropy T*S EENTRO = 0.02337303 eigenvalues EBANDS = -605.82700677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70394384 eV energy without entropy = -90.72731687 energy(sigma->0) = -90.71173485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3788265E+00 (-0.5702148E-01) number of electron 50.0000041 magnetization augmentation part 2.0504525 magnetization Broyden mixing: rms(total) = 0.16700E+00 rms(broyden)= 0.16699E+00 rms(prec ) = 0.22687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.1952 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2791.83797707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.79242417 PAW double counting = 5402.73199903 -5341.27037997 entropy T*S EENTRO = 0.02265877 eigenvalues EBANDS = -591.82603867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32511731 eV energy without entropy = -90.34777607 energy(sigma->0) = -90.33267023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8265681E-01 (-0.1350816E-01) number of electron 50.0000041 magnetization augmentation part 2.0537085 magnetization Broyden mixing: rms(total) = 0.43432E-01 rms(broyden)= 0.43409E-01 rms(prec ) = 0.84861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.3770 1.1069 1.1069 1.4650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2807.60043706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81120148 PAW double counting = 5699.67330151 -5638.26783898 entropy T*S EENTRO = 0.02277705 eigenvalues EBANDS = -576.94366094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24246050 eV energy without entropy = -90.26523755 energy(sigma->0) = -90.25005285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5304627E-02 (-0.4477392E-02) number of electron 50.0000041 magnetization augmentation part 2.0432048 magnetization Broyden mixing: rms(total) = 0.31848E-01 rms(broyden)= 0.31832E-01 rms(prec ) = 0.53939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 2.2063 2.2063 1.0982 1.0982 0.8829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2816.12732499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17721605 PAW double counting = 5736.92216928 -5675.53184992 entropy T*S EENTRO = 0.02329115 eigenvalues EBANDS = -568.76285389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23715587 eV energy without entropy = -90.26044702 energy(sigma->0) = -90.24491959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3426348E-02 (-0.5748792E-03) number of electron 50.0000041 magnetization augmentation part 2.0445962 magnetization Broyden mixing: rms(total) = 0.15380E-01 rms(broyden)= 0.15379E-01 rms(prec ) = 0.34234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 2.6377 2.0292 1.0454 1.0454 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2817.03132139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13760615 PAW double counting = 5691.34870870 -5629.93078794 entropy T*S EENTRO = 0.02300814 eigenvalues EBANDS = -567.84999232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24058222 eV energy without entropy = -90.26359036 energy(sigma->0) = -90.24825160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3677761E-02 (-0.7857805E-03) number of electron 50.0000041 magnetization augmentation part 2.0499472 magnetization Broyden mixing: rms(total) = 0.13439E-01 rms(broyden)= 0.13426E-01 rms(prec ) = 0.24029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5216 2.6428 2.6428 0.9816 1.1367 1.1367 1.0551 1.0551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2819.28725274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19379127 PAW double counting = 5682.02179531 -5620.58734640 entropy T*S EENTRO = 0.02272928 eigenvalues EBANDS = -565.67017313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24425998 eV energy without entropy = -90.26698926 energy(sigma->0) = -90.25183641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.2965869E-02 (-0.1814197E-03) number of electron 50.0000041 magnetization augmentation part 2.0478739 magnetization Broyden mixing: rms(total) = 0.72607E-02 rms(broyden)= 0.72587E-02 rms(prec ) = 0.14444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6482 3.4759 2.5164 2.0190 0.9330 1.0795 1.0795 1.0410 1.0410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2820.44902535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19359748 PAW double counting = 5664.02804651 -5602.59212159 entropy T*S EENTRO = 0.02305109 eigenvalues EBANDS = -564.51297043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24722585 eV energy without entropy = -90.27027694 energy(sigma->0) = -90.25490955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2663344E-02 (-0.1092467E-03) number of electron 50.0000041 magnetization augmentation part 2.0470813 magnetization Broyden mixing: rms(total) = 0.53143E-02 rms(broyden)= 0.53123E-02 rms(prec ) = 0.88853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6745 4.1350 2.4972 2.3325 1.1299 1.1299 1.0122 0.9043 0.9647 0.9647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2821.81956436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22922373 PAW double counting = 5673.70997451 -5612.27346794 entropy T*S EENTRO = 0.02306197 eigenvalues EBANDS = -563.18131354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24988920 eV energy without entropy = -90.27295116 energy(sigma->0) = -90.25757652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2347005E-02 (-0.3611910E-04) number of electron 50.0000041 magnetization augmentation part 2.0463070 magnetization Broyden mixing: rms(total) = 0.38995E-02 rms(broyden)= 0.38986E-02 rms(prec ) = 0.59820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7792 5.1716 2.6405 2.3052 1.6000 1.0262 1.0262 1.0908 1.0908 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.36080552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24186336 PAW double counting = 5678.55632186 -5617.12289262 entropy T*S EENTRO = 0.02297951 eigenvalues EBANDS = -562.65189922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25223620 eV energy without entropy = -90.27521571 energy(sigma->0) = -90.25989604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1208906E-02 (-0.3587114E-04) number of electron 50.0000041 magnetization augmentation part 2.0476681 magnetization Broyden mixing: rms(total) = 0.21203E-02 rms(broyden)= 0.21174E-02 rms(prec ) = 0.33673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8198 5.7359 2.7801 2.5667 1.7770 1.0019 1.0019 1.1383 1.1383 1.0316 0.9612 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.32162398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22877093 PAW double counting = 5674.37144272 -5612.93462009 entropy T*S EENTRO = 0.02292648 eigenvalues EBANDS = -562.68253760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25344511 eV energy without entropy = -90.27637159 energy(sigma->0) = -90.26108727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.7435410E-03 (-0.7618983E-05) number of electron 50.0000041 magnetization augmentation part 2.0479078 magnetization Broyden mixing: rms(total) = 0.19538E-02 rms(broyden)= 0.19536E-02 rms(prec ) = 0.26056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9015 6.5767 3.1362 2.4821 2.1977 1.0286 1.0286 1.3271 1.1171 1.1171 0.9764 0.9764 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.37085434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22743237 PAW double counting = 5675.92567211 -5614.48835498 entropy T*S EENTRO = 0.02295079 eigenvalues EBANDS = -562.63323103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25418865 eV energy without entropy = -90.27713943 energy(sigma->0) = -90.26183891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3368290E-03 (-0.7315266E-05) number of electron 50.0000041 magnetization augmentation part 2.0476358 magnetization Broyden mixing: rms(total) = 0.70413E-03 rms(broyden)= 0.70271E-03 rms(prec ) = 0.10265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9120 6.8198 3.6156 2.5089 2.2894 1.6402 1.0179 1.0179 1.0673 1.0673 0.9107 0.9107 0.9948 0.9948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.35242109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22554229 PAW double counting = 5676.94830404 -5615.51108390 entropy T*S EENTRO = 0.02297406 eigenvalues EBANDS = -562.65003732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25452548 eV energy without entropy = -90.27749954 energy(sigma->0) = -90.26218350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1090038E-03 (-0.1178405E-05) number of electron 50.0000041 magnetization augmentation part 2.0474859 magnetization Broyden mixing: rms(total) = 0.51031E-03 rms(broyden)= 0.51008E-03 rms(prec ) = 0.69238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9198 7.1634 3.7564 2.4947 2.4137 1.7122 1.0413 1.0413 1.1395 1.1395 1.0833 1.0833 0.9962 0.9065 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.36175785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22628629 PAW double counting = 5677.47317916 -5616.03626503 entropy T*S EENTRO = 0.02297136 eigenvalues EBANDS = -562.64124484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25463448 eV energy without entropy = -90.27760584 energy(sigma->0) = -90.26229160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.6432123E-04 (-0.1049049E-05) number of electron 50.0000041 magnetization augmentation part 2.0473915 magnetization Broyden mixing: rms(total) = 0.38678E-03 rms(broyden)= 0.38658E-03 rms(prec ) = 0.50685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9970 7.5850 4.3239 2.6657 2.6657 1.7851 1.7851 1.0385 1.0385 1.0634 1.0634 1.1035 1.1035 0.9383 0.8979 0.8979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.35812416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22641584 PAW double counting = 5677.11990429 -5615.68310153 entropy T*S EENTRO = 0.02296008 eigenvalues EBANDS = -562.64494976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25469880 eV energy without entropy = -90.27765889 energy(sigma->0) = -90.26235216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3215447E-04 (-0.6957080E-06) number of electron 50.0000041 magnetization augmentation part 2.0474662 magnetization Broyden mixing: rms(total) = 0.29516E-03 rms(broyden)= 0.29495E-03 rms(prec ) = 0.38250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9453 7.6434 4.5690 2.5537 2.5537 1.9949 1.5998 1.1940 1.1940 1.0463 1.0463 1.0918 1.0918 0.9350 0.9350 0.8453 0.8309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.33910135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22546310 PAW double counting = 5676.61948976 -5615.18251324 entropy T*S EENTRO = 0.02295058 eigenvalues EBANDS = -562.66321624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25473096 eV energy without entropy = -90.27768154 energy(sigma->0) = -90.26238115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2937953E-05 (-0.1600778E-06) number of electron 50.0000041 magnetization augmentation part 2.0474662 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.42704524 -Hartree energ DENC = -2822.34572841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22583950 PAW double counting = 5676.77778920 -5615.34087323 entropy T*S EENTRO = 0.02295729 eigenvalues EBANDS = -562.65691467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25473389 eV energy without entropy = -90.27769118 energy(sigma->0) = -90.26238632 -------------------------------------------------------------------------------------------------------- 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 -79.7170 2 -79.7076 3 -79.6632 4 -79.6170 5 -93.2067 6 -93.1953 7 -92.9388 8 -92.8099 9 -39.7898 10 -39.7883 11 -39.6636 12 -39.6509 13 -39.4350 14 -39.5288 15 -39.7960 16 -39.5336 17 -39.7538 18 -43.7262 E-fermi : -5.7992 XC(G=0): -2.6562 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1721 2.00000 2 -23.9099 2.00000 3 -23.5963 2.00000 4 -23.3345 2.00000 5 -14.1319 2.00000 6 -13.4980 2.00000 7 -12.7272 2.00000 8 -11.6584 2.00000 9 -10.5659 2.00000 10 -9.8026 2.00000 11 -9.4514 2.00000 12 -9.2277 2.00000 13 -8.9863 2.00000 14 -8.5448 2.00000 15 -8.4721 2.00000 16 -8.1606 2.00000 17 -7.8733 2.00000 18 -7.6133 2.00000 19 -7.0918 2.00000 20 -6.9369 2.00000 21 -6.6979 2.00000 22 -6.4806 2.00002 23 -6.3109 2.00177 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(eV) --------------------------------------------------- free energy TOTEN = -90.2547338941 eV energy without entropy= -90.2776911801 energy(sigma->0) = -90.26238632 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.231 2.970 0.004 4.205 3 1.234 2.980 0.004 4.219 4 1.237 2.951 0.008 4.197 5 0.671 0.953 0.302 1.927 6 0.669 0.944 0.298 1.911 7 0.671 0.962 0.313 1.946 8 0.683 0.975 0.206 1.864 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.149 0.001 0.000 0.150 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.145 0.005 0.000 0.150 -------------------------------------------------- tot 9.14 15.72 1.14 26.00 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 159.644 User time (sec): 158.824 System time (sec): 0.820 Elapsed time (sec): 159.758 Maximum memory used (kb): 883892. Average memory used (kb): N/A Minor page faults: 148775 Major page faults: 0 Voluntary context switches: 2424