iterations/neb0_image02_iter214_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 2024.09.30 06:28:54 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 0.461 0.259 0.491- 6 1.63 5 1.64 2 0.529 0.489 0.368- 6 1.64 8 1.65 3 0.315 0.359 0.697- 5 1.64 7 1.65 4 0.264 0.611 0.603- 18 0.97 7 1.65 5 0.328 0.239 0.584- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.248 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.557 0.651 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.341 0.110 0.656- 5 1.49 10 0.208 0.241 0.495- 5 1.49 11 0.643 0.268 0.318- 6 1.48 12 0.683 0.377 0.536- 6 1.49 13 0.101 0.489 0.745- 7 1.48 14 0.314 0.555 0.852- 7 1.49 15 0.431 0.717 0.314- 8 1.49 16 0.667 0.681 0.262- 8 1.49 17 0.594 0.705 0.494- 8 1.50 18 0.340 0.670 0.597- 4 0.97 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) 0.461018890 0.258750010 0.491098570 0.529096010 0.489098960 0.368091090 0.315490920 0.358673340 0.696776040 0.264324500 0.610555180 0.602847640 0.327625830 0.239402880 0.584327320 0.583947000 0.346796820 0.429242700 0.247525300 0.505207030 0.728760870 0.557095130 0.651158720 0.359056000 0.341419850 0.109842300 0.655990580 0.208271900 0.241037410 0.495243770 0.643403530 0.268312460 0.318498130 0.683351080 0.376526300 0.536083410 0.100732200 0.489451040 0.744624500 0.314133950 0.554647570 0.852307240 0.431443590 0.716842530 0.314455120 0.667098100 0.680968730 0.262420480 0.593689280 0.704992560 0.494351930 0.340419120 0.670254160 0.596882670 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) 0.46101889 0.25875001 0.49109857 0.52909601 0.48909896 0.36809109 0.31549092 0.35867334 0.69677604 0.26432450 0.61055518 0.60284764 0.32762583 0.23940288 0.58432732 0.58394700 0.34679682 0.42924270 0.24752530 0.50520703 0.72876087 0.55709513 0.65115872 0.35905600 0.34141985 0.10984230 0.65599058 0.20827190 0.24103741 0.49524377 0.64340353 0.26831246 0.31849813 0.68335108 0.37652630 0.53608341 0.10073220 0.48945104 0.74462450 0.31413395 0.55464757 0.85230724 0.43144359 0.71684253 0.31445512 0.66709810 0.68096873 0.26242048 0.59368928 0.70499256 0.49435193 0.34041912 0.67025416 0.59688267 position of ions in cartesian coordinates (Angst): 4.61018890 2.58750010 4.91098570 5.29096010 4.89098960 3.68091090 3.15490920 3.58673340 6.96776040 2.64324500 6.10555180 6.02847640 3.27625830 2.39402880 5.84327320 5.83947000 3.46796820 4.29242700 2.47525300 5.05207030 7.28760870 5.57095130 6.51158720 3.59056000 3.41419850 1.09842300 6.55990580 2.08271900 2.41037410 4.95243770 6.43403530 2.68312460 3.18498130 6.83351080 3.76526300 5.36083410 1.00732200 4.89451040 7.44624500 3.14133950 5.54647570 8.52307240 4.31443590 7.16842530 3.14455120 6.67098100 6.80968730 2.62420480 5.93689280 7.04992560 4.94351930 3.40419120 6.70254160 5.96882670 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1352 Maximum index for augmentation-charges 4067 (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) : 0.3667695E+03 (-0.1429763E+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 = 851.92454118 -Hartree energ DENC = -2646.17267190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83705421 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00316366 eigenvalues EBANDS = -271.54738458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.76952057 eV energy without entropy = 366.76635691 energy(sigma->0) = 366.76846602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3653817E+03 (-0.3544410E+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 = 851.92454118 -Hartree energ DENC = -2646.17267190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83705421 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00313696 eigenvalues EBANDS = -636.92904409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.38783435 eV energy without entropy = 1.38469739 energy(sigma->0) = 1.38678870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9712222E+02 (-0.9678977E+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 = 851.92454118 -Hartree energ DENC = -2646.17267190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83705421 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02193772 eigenvalues EBANDS = -734.07006901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.73438979 eV energy without entropy = -95.75632752 energy(sigma->0) = -95.74170237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4512525E+01 (-0.4501908E+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 = 851.92454118 -Hartree energ DENC = -2646.17267190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83705421 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02847452 eigenvalues EBANDS = -738.58913089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24691488 eV energy without entropy = -100.27538940 energy(sigma->0) = -100.25640638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8853150E-01 (-0.8849263E-01) number of electron 50.0000115 magnetization augmentation part 2.6723864 magnetization Broyden mixing: rms(total) = 0.22242E+01 rms(broyden)= 0.22233E+01 rms(prec ) = 0.27357E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2646.17267190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83705421 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02813644 eigenvalues EBANDS = -738.67732430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33544637 eV energy without entropy = -100.36358281 energy(sigma->0) = -100.34482519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8657860E+01 (-0.3095495E+01) number of electron 50.0000097 magnetization augmentation part 2.1099128 magnetization Broyden mixing: rms(total) = 0.11723E+01 rms(broyden)= 0.11720E+01 rms(prec ) = 0.13055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2749.38819898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61515669 PAW double counting = 3107.89683259 -3046.31456429 entropy T*S EENTRO = 0.02397315 eigenvalues EBANDS = -632.07047834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67758680 eV energy without entropy = -91.70155995 energy(sigma->0) = -91.68557785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8215487E+00 (-0.1833796E+00) number of electron 50.0000095 magnetization augmentation part 2.0217946 magnetization Broyden mixing: rms(total) = 0.48435E+00 rms(broyden)= 0.48428E+00 rms(prec ) = 0.59066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.1440 1.3738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2775.74119685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71681078 PAW double counting = 4742.72042663 -4681.25037058 entropy T*S EENTRO = 0.02268352 eigenvalues EBANDS = -606.88408400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85603811 eV energy without entropy = -90.87872164 energy(sigma->0) = -90.86359929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3811408E+00 (-0.5543438E-01) number of electron 50.0000097 magnetization augmentation part 2.0453664 magnetization Broyden mixing: rms(total) = 0.16941E+00 rms(broyden)= 0.16939E+00 rms(prec ) = 0.23016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2017 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2790.54389273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94560922 PAW double counting = 5451.65592382 -5390.18650970 entropy T*S EENTRO = 0.02211078 eigenvalues EBANDS = -592.92783109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47489732 eV energy without entropy = -90.49700810 energy(sigma->0) = -90.48226758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8581332E-01 (-0.1362230E-01) number of electron 50.0000098 magnetization augmentation part 2.0488659 magnetization Broyden mixing: rms(total) = 0.42833E-01 rms(broyden)= 0.42810E-01 rms(prec ) = 0.85001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 2.3942 1.1070 1.1070 1.5220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2806.55417158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98297761 PAW double counting = 5764.81707445 -5703.40358789 entropy T*S EENTRO = 0.02186582 eigenvalues EBANDS = -577.81293478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38908400 eV energy without entropy = -90.41094981 energy(sigma->0) = -90.39637260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5071280E-02 (-0.4883244E-02) number of electron 50.0000097 magnetization augmentation part 2.0379674 magnetization Broyden mixing: rms(total) = 0.32978E-01 rms(broyden)= 0.32964E-01 rms(prec ) = 0.55006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 2.2527 2.2527 0.9262 1.1288 1.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2815.33134004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35747013 PAW double counting = 5803.76226558 -5742.36404291 entropy T*S EENTRO = 0.02159248 eigenvalues EBANDS = -569.38965035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38401272 eV energy without entropy = -90.40560520 energy(sigma->0) = -90.39121021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3767423E-02 (-0.8126076E-03) number of electron 50.0000097 magnetization augmentation part 2.0414680 magnetization Broyden mixing: rms(total) = 0.11651E-01 rms(broyden)= 0.11648E-01 rms(prec ) = 0.31042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 2.6584 2.0703 1.0747 1.0747 1.1934 1.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2815.87207095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28025447 PAW double counting = 5745.50538427 -5684.07095455 entropy T*S EENTRO = 0.02154244 eigenvalues EBANDS = -568.81162820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38778014 eV energy without entropy = -90.40932258 energy(sigma->0) = -90.39496096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2806644E-02 (-0.6159987E-03) number of electron 50.0000097 magnetization augmentation part 2.0446023 magnetization Broyden mixing: rms(total) = 0.13060E-01 rms(broyden)= 0.13053E-01 rms(prec ) = 0.23609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 2.6473 2.6473 0.9744 1.1495 1.1495 1.0333 1.0333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2818.40875442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36100654 PAW double counting = 5748.65498383 -5687.21081177 entropy T*S EENTRO = 0.02131388 eigenvalues EBANDS = -566.36801721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39058678 eV energy without entropy = -90.41190066 energy(sigma->0) = -90.39769141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2764708E-02 (-0.1821101E-03) number of electron 50.0000097 magnetization augmentation part 2.0427225 magnetization Broyden mixing: rms(total) = 0.82908E-02 rms(broyden)= 0.82886E-02 rms(prec ) = 0.15148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6512 3.3984 2.4975 2.1119 0.9328 1.0821 1.0821 1.0524 1.0524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2819.46872229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35845230 PAW double counting = 5732.44326398 -5670.99604222 entropy T*S EENTRO = 0.02129507 eigenvalues EBANDS = -565.31129071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39335149 eV energy without entropy = -90.41464656 energy(sigma->0) = -90.40044985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3172275E-02 (-0.1268004E-03) number of electron 50.0000097 magnetization augmentation part 2.0414840 magnetization Broyden mixing: rms(total) = 0.67974E-02 rms(broyden)= 0.67954E-02 rms(prec ) = 0.10005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7109 4.3057 2.4529 2.4529 1.1675 1.1675 1.0665 0.8949 0.9449 0.9449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2820.98582799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40165675 PAW double counting = 5744.64307426 -5683.19585068 entropy T*S EENTRO = 0.02120164 eigenvalues EBANDS = -563.84047013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39652377 eV energy without entropy = -90.41772541 energy(sigma->0) = -90.40359098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1894070E-02 (-0.3396879E-04) number of electron 50.0000097 magnetization augmentation part 2.0408118 magnetization Broyden mixing: rms(total) = 0.47066E-02 rms(broyden)= 0.47057E-02 rms(prec ) = 0.68820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8111 5.3256 2.6894 2.3548 1.5557 1.0509 1.0509 1.0970 1.0970 0.9450 0.9450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.45411213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41139324 PAW double counting = 5744.93168369 -5683.48639575 entropy T*S EENTRO = 0.02114611 eigenvalues EBANDS = -563.38182537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39841784 eV energy without entropy = -90.41956395 energy(sigma->0) = -90.40546654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1444655E-02 (-0.8888891E-04) number of electron 50.0000097 magnetization augmentation part 2.0430076 magnetization Broyden mixing: rms(total) = 0.38973E-02 rms(broyden)= 0.38926E-02 rms(prec ) = 0.52988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8473 5.9009 2.8073 2.6060 1.7602 1.0282 1.0282 1.1374 1.1374 1.0606 0.9592 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.27980487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39042587 PAW double counting = 5737.90861834 -5676.45882244 entropy T*S EENTRO = 0.02114853 eigenvalues EBANDS = -563.54112030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39986249 eV energy without entropy = -90.42101102 energy(sigma->0) = -90.40691200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.6377028E-03 (-0.1665499E-04) number of electron 50.0000097 magnetization augmentation part 2.0425262 magnetization Broyden mixing: rms(total) = 0.21015E-02 rms(broyden)= 0.21011E-02 rms(prec ) = 0.26296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8042 6.1082 2.8669 2.3065 2.0752 1.0445 1.0445 1.1548 1.1548 1.0371 1.0371 0.9348 0.8857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.39027458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39393247 PAW double counting = 5741.08040336 -5679.63250402 entropy T*S EENTRO = 0.02117500 eigenvalues EBANDS = -563.43292480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40050020 eV energy without entropy = -90.42167519 energy(sigma->0) = -90.40755853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2116293E-03 (-0.4633979E-05) number of electron 50.0000097 magnetization augmentation part 2.0424289 magnetization Broyden mixing: rms(total) = 0.83582E-03 rms(broyden)= 0.83517E-03 rms(prec ) = 0.12546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 7.0756 3.5562 2.6077 2.2354 1.5062 1.0517 1.0517 1.1404 1.1404 1.0628 1.0628 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.34214238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39076189 PAW double counting = 5741.23388919 -5679.78569416 entropy T*S EENTRO = 0.02115335 eigenvalues EBANDS = -563.47837208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40071182 eV energy without entropy = -90.42186517 energy(sigma->0) = -90.40776294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) :-0.2207275E-03 (-0.3443609E-05) number of electron 50.0000097 magnetization augmentation part 2.0421475 magnetization Broyden mixing: rms(total) = 0.48243E-03 rms(broyden)= 0.48158E-03 rms(prec ) = 0.67547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9118 7.2532 3.9460 2.5884 2.2445 1.5561 1.0547 1.0547 1.0911 1.0911 1.1147 1.1147 0.9501 0.8998 0.8057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.36757024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39224273 PAW double counting = 5743.54155003 -5682.09382973 entropy T*S EENTRO = 0.02114041 eigenvalues EBANDS = -563.45415813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40093255 eV energy without entropy = -90.42207296 energy(sigma->0) = -90.40797936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3234055E-04 (-0.2652037E-06) number of electron 50.0000097 magnetization augmentation part 2.0421475 magnetization Broyden mixing: rms(total) = 0.40170E-03 rms(broyden)= 0.40166E-03 rms(prec ) = 0.54129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9657 7.4919 4.1639 2.5046 2.5046 1.9792 1.0632 1.0632 1.2076 1.2076 1.2456 1.2456 1.1098 0.9031 0.9031 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.35805998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39168412 PAW double counting = 5743.08840128 -5681.64052400 entropy T*S EENTRO = 0.02115056 eigenvalues EBANDS = -563.46330924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40096489 eV energy without entropy = -90.42211545 energy(sigma->0) = -90.40801508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.5718893E-04 (-0.1105890E-05) number of electron 50.0000097 magnetization augmentation part 2.0421843 magnetization Broyden mixing: rms(total) = 0.30223E-03 rms(broyden)= 0.30200E-03 rms(prec ) = 0.39303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9662 7.7828 4.4956 2.7428 2.7428 2.1009 1.5654 1.0582 1.0582 1.0595 1.0595 1.1117 1.1117 0.9104 0.9104 0.9151 0.8348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.34492966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39143628 PAW double counting = 5742.23027694 -5680.78221086 entropy T*S EENTRO = 0.02116426 eigenvalues EBANDS = -563.47645142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40102208 eV energy without entropy = -90.42218634 energy(sigma->0) = -90.40807684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5128775E-05 (-0.2256258E-06) number of electron 50.0000097 magnetization augmentation part 2.0421843 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.92454118 -Hartree energ DENC = -2821.34407644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39142854 PAW double counting = 5742.23023491 -5680.78214787 entropy T*S EENTRO = 0.02115430 eigenvalues EBANDS = -563.47731303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40102721 eV energy without entropy = -90.42218151 energy(sigma->0) = -90.40807864 -------------------------------------------------------------------------------------------------------- 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 -79.7290 2 -79.6855 3 -79.6159 4 -79.6472 5 -93.1132 6 -93.1072 7 -92.9466 8 -92.8385 9 -39.6826 10 -39.6410 11 -39.6406 12 -39.6533 13 -39.5393 14 -39.6121 15 -39.7814 16 -39.7996 17 -39.8265 18 -44.0050 E-fermi : -5.8090 XC(G=0): -2.6693 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2141 2.00000 2 -24.0200 2.00000 3 -23.6674 2.00000 4 -23.3539 2.00000 5 -14.1055 2.00000 6 -13.3601 2.00000 7 -12.6664 2.00000 8 -11.6295 2.00000 9 -10.5613 2.00000 10 -9.7390 2.00000 11 -9.4688 2.00000 12 -9.2785 2.00000 13 -9.0134 2.00000 14 -8.6142 2.00000 15 -8.4595 2.00000 16 -8.1852 2.00000 17 -7.9463 2.00000 18 -7.6575 2.00000 19 -7.1478 2.00000 20 -6.8191 2.00000 21 -6.7116 2.00000 22 -6.5382 2.00000 23 -6.4611 2.00004 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4010272106 eV energy without entropy= -90.4221815099 energy(sigma->0) = -90.40807864 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.983 0.004 4.221 2 1.235 2.972 0.005 4.212 3 1.237 2.971 0.005 4.213 4 1.243 2.950 0.010 4.204 5 0.671 0.957 0.308 1.935 6 0.670 0.961 0.311 1.943 7 0.675 0.963 0.301 1.939 8 0.687 0.979 0.204 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.241 User time (sec): 159.349 System time (sec): 0.892 Elapsed time (sec): 160.435 Maximum memory used (kb): 887060. Average memory used (kb): N/A Minor page faults: 174510 Major page faults: 0 Voluntary context switches: 4643