./iterations/neb0_image02_iter229_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 07:11:01 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 0.460 0.261 0.491- 6 1.64 5 1.64 2 0.530 0.490 0.367- 6 1.64 8 1.65 3 0.314 0.357 0.699- 5 1.64 7 1.65 4 0.263 0.609 0.604- 18 0.97 7 1.65 5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.348 0.429- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.246 0.504 0.730- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.558 0.652 0.358- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.343 0.109 0.656- 5 1.49 10 0.208 0.241 0.496- 5 1.49 11 0.643 0.268 0.318- 6 1.48 12 0.683 0.378 0.536- 6 1.49 13 0.100 0.489 0.746- 7 1.48 14 0.313 0.554 0.854- 7 1.49 15 0.434 0.719 0.312- 8 1.49 16 0.670 0.681 0.262- 8 1.49 17 0.595 0.706 0.493- 8 1.50 18 0.340 0.667 0.596- 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) 0.459965200 0.260687940 0.491155520 0.529638850 0.490140910 0.367321610 0.314233680 0.357252880 0.698570000 0.262970290 0.609499480 0.603705420 0.327147770 0.239295810 0.585070010 0.583636950 0.347716740 0.428812390 0.246314990 0.504326450 0.730017110 0.558437700 0.652104160 0.358024200 0.342628520 0.109307760 0.655943910 0.207509000 0.240848680 0.496084770 0.642738650 0.268325370 0.318116640 0.683323120 0.377515620 0.535721370 0.099535780 0.488632360 0.745563380 0.312887230 0.554050040 0.853501030 0.433783240 0.718730770 0.312424630 0.669537770 0.680666670 0.262366290 0.595437220 0.706049580 0.492949550 0.340360260 0.667366830 0.595710190 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) 0.45996520 0.26068794 0.49115552 0.52963885 0.49014091 0.36732161 0.31423368 0.35725288 0.69857000 0.26297029 0.60949948 0.60370542 0.32714777 0.23929581 0.58507001 0.58363695 0.34771674 0.42881239 0.24631499 0.50432645 0.73001711 0.55843770 0.65210416 0.35802420 0.34262852 0.10930776 0.65594391 0.20750900 0.24084868 0.49608477 0.64273865 0.26832537 0.31811664 0.68332312 0.37751562 0.53572137 0.09953578 0.48863236 0.74556338 0.31288723 0.55405004 0.85350103 0.43378324 0.71873077 0.31242463 0.66953777 0.68066667 0.26236629 0.59543722 0.70604958 0.49294955 0.34036026 0.66736683 0.59571019 position of ions in cartesian coordinates (Angst): 4.59965200 2.60687940 4.91155520 5.29638850 4.90140910 3.67321610 3.14233680 3.57252880 6.98570000 2.62970290 6.09499480 6.03705420 3.27147770 2.39295810 5.85070010 5.83636950 3.47716740 4.28812390 2.46314990 5.04326450 7.30017110 5.58437700 6.52104160 3.58024200 3.42628520 1.09307760 6.55943910 2.07509000 2.40848680 4.96084770 6.42738650 2.68325370 3.18116640 6.83323120 3.77515620 5.35721370 0.99535780 4.88632360 7.45563380 3.12887230 5.54050040 8.53501030 4.33783240 7.18730770 3.12424630 6.69537770 6.80666670 2.62366290 5.95437220 7.06049580 4.92949550 3.40360260 6.67366830 5.95710190 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3663486E+03 (-0.1429580E+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 = 845.19748416 -Hartree energ DENC = -2639.91457422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81008592 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00174181 eigenvalues EBANDS = -271.47099913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.34855653 eV energy without entropy = 366.34681473 energy(sigma->0) = 366.34797593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3650684E+03 (-0.3540577E+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 = 845.19748416 -Hartree energ DENC = -2639.91457422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81008592 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00319300 eigenvalues EBANDS = -636.54080234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.28020452 eV energy without entropy = 1.27701152 energy(sigma->0) = 1.27914019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9690651E+02 (-0.9657102E+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 = 845.19748416 -Hartree energ DENC = -2639.91457422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81008592 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02170800 eigenvalues EBANDS = -733.46583054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.62630868 eV energy without entropy = -95.64801668 energy(sigma->0) = -95.63354468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4606610E+01 (-0.4595513E+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 = 845.19748416 -Hartree energ DENC = -2639.91457422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81008592 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02748171 eigenvalues EBANDS = -738.07821430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23291873 eV energy without entropy = -100.26040044 energy(sigma->0) = -100.24207930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9148992E-01 (-0.9145124E-01) number of electron 50.0000139 magnetization augmentation part 2.6717095 magnetization Broyden mixing: rms(total) = 0.22207E+01 rms(broyden)= 0.22197E+01 rms(prec ) = 0.27325E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2639.91457422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81008592 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02716020 eigenvalues EBANDS = -738.16938270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32440865 eV energy without entropy = -100.35156885 energy(sigma->0) = -100.33346205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8651178E+01 (-0.3095853E+01) number of electron 50.0000116 magnetization augmentation part 2.1088184 magnetization Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11697E+01 rms(prec ) = 0.13031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2743.07597268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58605057 PAW double counting = 3102.98905976 -3041.40374766 entropy T*S EENTRO = 0.02346580 eigenvalues EBANDS = -631.62472185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67323071 eV energy without entropy = -91.69669650 energy(sigma->0) = -91.68105264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8180972E+00 (-0.1823364E+00) number of electron 50.0000113 magnetization augmentation part 2.0210734 magnetization Broyden mixing: rms(total) = 0.48422E+00 rms(broyden)= 0.48415E+00 rms(prec ) = 0.59052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 1.1441 1.3727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2769.28459568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67890280 PAW double counting = 4728.37736109 -4666.90214011 entropy T*S EENTRO = 0.02211003 eigenvalues EBANDS = -606.57940699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85513351 eV energy without entropy = -90.87724354 energy(sigma->0) = -90.86250352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3808959E+00 (-0.5547775E-01) number of electron 50.0000115 magnetization augmentation part 2.0446258 magnetization Broyden mixing: rms(total) = 0.16927E+00 rms(broyden)= 0.16926E+00 rms(prec ) = 0.22992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.2009 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2784.06970628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90828113 PAW double counting = 5434.43737214 -5372.96214689 entropy T*S EENTRO = 0.02163503 eigenvalues EBANDS = -592.64230806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47423758 eV energy without entropy = -90.49587261 energy(sigma->0) = -90.48144926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8555893E-01 (-0.1357594E-01) number of electron 50.0000115 magnetization augmentation part 2.0480017 magnetization Broyden mixing: rms(total) = 0.42792E-01 rms(broyden)= 0.42769E-01 rms(prec ) = 0.84741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.3975 1.1059 1.1059 1.5266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2800.06398255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94581132 PAW double counting = 5745.13278238 -5683.71340741 entropy T*S EENTRO = 0.02134205 eigenvalues EBANDS = -577.54385979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38867865 eV energy without entropy = -90.41002070 energy(sigma->0) = -90.39579266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4928724E-02 (-0.4869772E-02) number of electron 50.0000114 magnetization augmentation part 2.0371619 magnetization Broyden mixing: rms(total) = 0.32856E-01 rms(broyden)= 0.32841E-01 rms(prec ) = 0.54684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 2.2596 2.2596 0.9257 1.1276 1.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2808.85029241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32170212 PAW double counting = 5784.10282240 -5722.69853023 entropy T*S EENTRO = 0.02101191 eigenvalues EBANDS = -569.11309907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38374992 eV energy without entropy = -90.40476184 energy(sigma->0) = -90.39075389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3780736E-02 (-0.8002900E-03) number of electron 50.0000114 magnetization augmentation part 2.0405820 magnetization Broyden mixing: rms(total) = 0.11713E-01 rms(broyden)= 0.11710E-01 rms(prec ) = 0.30892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 2.6619 2.0546 1.0603 1.0998 1.1993 1.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2809.37416252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24457886 PAW double counting = 5725.99586469 -5664.55574258 entropy T*S EENTRO = 0.02095080 eigenvalues EBANDS = -568.55165526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38753066 eV energy without entropy = -90.40848146 energy(sigma->0) = -90.39451426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2895140E-02 (-0.6244466E-03) number of electron 50.0000115 magnetization augmentation part 2.0438797 magnetization Broyden mixing: rms(total) = 0.13163E-01 rms(broyden)= 0.13155E-01 rms(prec ) = 0.23562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 2.6378 2.6378 0.9722 1.1451 1.1451 1.0357 1.0357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2811.87491727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32369280 PAW double counting = 5728.67268703 -5667.22243972 entropy T*S EENTRO = 0.02069560 eigenvalues EBANDS = -566.14277961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39042580 eV energy without entropy = -90.41112140 energy(sigma->0) = -90.39732433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2678069E-02 (-0.1830435E-03) number of electron 50.0000114 magnetization augmentation part 2.0419410 magnetization Broyden mixing: rms(total) = 0.81881E-02 rms(broyden)= 0.81860E-02 rms(prec ) = 0.15086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 3.3634 2.5151 2.0841 0.9321 1.0822 1.0822 1.0570 1.0570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2812.89548484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32054208 PAW double counting = 5712.77808256 -5651.32522459 entropy T*S EENTRO = 0.02066581 eigenvalues EBANDS = -565.12432024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39310387 eV energy without entropy = -90.41376968 energy(sigma->0) = -90.39999247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3165043E-02 (-0.1297160E-03) number of electron 50.0000114 magnetization augmentation part 2.0406816 magnetization Broyden mixing: rms(total) = 0.68596E-02 rms(broyden)= 0.68575E-02 rms(prec ) = 0.10074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 4.2835 2.4458 2.4458 1.1619 1.1619 1.0653 0.8927 0.9386 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.40672577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36287762 PAW double counting = 5724.31050124 -5662.85759201 entropy T*S EENTRO = 0.02055101 eigenvalues EBANDS = -563.65851635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39626891 eV energy without entropy = -90.41681992 energy(sigma->0) = -90.40311925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1809972E-02 (-0.3211461E-04) number of electron 50.0000114 magnetization augmentation part 2.0399803 magnetization Broyden mixing: rms(total) = 0.49276E-02 rms(broyden)= 0.49268E-02 rms(prec ) = 0.71446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7960 5.2241 2.6750 2.3872 1.4982 1.0571 1.0571 1.0856 1.0856 0.9452 0.9452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.87314128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37334618 PAW double counting = 5725.40768440 -5663.95671219 entropy T*S EENTRO = 0.02049031 eigenvalues EBANDS = -563.20238166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39807888 eV energy without entropy = -90.41856920 energy(sigma->0) = -90.40490899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1469350E-02 (-0.9731759E-04) number of electron 50.0000114 magnetization augmentation part 2.0422460 magnetization Broyden mixing: rms(total) = 0.40476E-02 rms(broyden)= 0.40425E-02 rms(prec ) = 0.54894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8359 5.8812 2.7861 2.5792 1.7620 1.0260 1.0260 1.1340 1.1340 1.0069 0.9739 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.71815287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35313609 PAW double counting = 5718.40762859 -5656.95210568 entropy T*S EENTRO = 0.02049740 eigenvalues EBANDS = -563.34318713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39954824 eV energy without entropy = -90.42004564 energy(sigma->0) = -90.40638070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.6031203E-03 (-0.1511897E-04) number of electron 50.0000114 magnetization augmentation part 2.0418511 magnetization Broyden mixing: rms(total) = 0.24119E-02 rms(broyden)= 0.24116E-02 rms(prec ) = 0.30344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8067 6.1062 2.8610 2.2662 2.1353 1.0475 1.0475 1.1600 1.1600 1.0255 1.0255 0.9286 0.9177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.81014931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35550676 PAW double counting = 5721.08136989 -5659.62754341 entropy T*S EENTRO = 0.02051995 eigenvalues EBANDS = -563.25249059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40015136 eV energy without entropy = -90.42067131 energy(sigma->0) = -90.40699134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2742498E-03 (-0.6739428E-05) number of electron 50.0000114 magnetization augmentation part 2.0417030 magnetization Broyden mixing: rms(total) = 0.92020E-03 rms(broyden)= 0.91926E-03 rms(prec ) = 0.13383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9391 7.0558 3.5410 2.5687 2.2444 1.4940 1.0617 1.0617 1.1472 1.1472 1.0474 1.0474 0.8959 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.75927606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35197871 PAW double counting = 5721.57015671 -5660.11597083 entropy T*S EENTRO = 0.02049485 eigenvalues EBANDS = -563.30044435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40042561 eV energy without entropy = -90.42092046 energy(sigma->0) = -90.40725722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.1988887E-03 (-0.3816511E-05) number of electron 50.0000114 magnetization augmentation part 2.0413454 magnetization Broyden mixing: rms(total) = 0.57769E-03 rms(broyden)= 0.57664E-03 rms(prec ) = 0.77893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9112 7.2651 3.9327 2.5975 2.2048 1.5623 1.0639 1.0639 1.0940 1.0940 1.1147 1.1147 0.9614 0.8884 0.7995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.80034855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35440638 PAW double counting = 5724.10052515 -5662.64700317 entropy T*S EENTRO = 0.02048623 eigenvalues EBANDS = -563.26132589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40062449 eV energy without entropy = -90.42111072 energy(sigma->0) = -90.40745324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3306954E-04 (-0.3769091E-06) number of electron 50.0000114 magnetization augmentation part 2.0413376 magnetization Broyden mixing: rms(total) = 0.52138E-03 rms(broyden)= 0.52133E-03 rms(prec ) = 0.67532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9522 7.4582 4.1034 2.4882 2.4882 1.9741 1.0783 1.0783 1.1969 1.1969 1.2090 1.2090 1.1770 0.9070 0.8588 0.8588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.79307462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35402456 PAW double counting = 5723.64040439 -5662.18677526 entropy T*S EENTRO = 0.02049860 eigenvalues EBANDS = -563.26837058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40065756 eV energy without entropy = -90.42115616 energy(sigma->0) = -90.40749043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.5678549E-04 (-0.1160649E-05) number of electron 50.0000114 magnetization augmentation part 2.0413762 magnetization Broyden mixing: rms(total) = 0.34052E-03 rms(broyden)= 0.34029E-03 rms(prec ) = 0.43741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9674 7.7323 4.4691 2.7855 2.7855 2.0719 1.5954 1.0707 1.0707 1.0425 1.0425 1.1089 1.1089 0.9178 0.9178 0.9071 0.8516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.77640176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35354997 PAW double counting = 5722.50161814 -5661.04779299 entropy T*S EENTRO = 0.02051138 eigenvalues EBANDS = -563.28483445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40071435 eV energy without entropy = -90.42122573 energy(sigma->0) = -90.40755148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5802027E-05 (-0.3677083E-06) number of electron 50.0000114 magnetization augmentation part 2.0413762 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.19748416 -Hartree energ DENC = -2814.77268452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35337650 PAW double counting = 5722.47481179 -5661.02089539 entropy T*S EENTRO = 0.02049874 eigenvalues EBANDS = -563.28846263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40072015 eV energy without entropy = -90.42121889 energy(sigma->0) = -90.40755307 -------------------------------------------------------------------------------------------------------- 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 -79.7097 2 -79.6921 3 -79.6111 4 -79.6522 5 -93.1065 6 -93.1171 7 -92.9638 8 -92.8423 9 -39.6676 10 -39.6219 11 -39.6364 12 -39.6435 13 -39.5597 14 -39.6256 15 -39.8120 16 -39.7941 17 -39.8359 18 -44.0010 E-fermi : -5.8042 XC(G=0): -2.6720 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2011 2.00000 2 -24.0083 2.00000 3 -23.6657 2.00000 4 -23.3403 2.00000 5 -14.0988 2.00000 6 -13.3619 2.00000 7 -12.6665 2.00000 8 -11.6285 2.00000 9 -10.5623 2.00000 10 -9.7270 2.00000 11 -9.4605 2.00000 12 -9.2677 2.00000 13 -9.0118 2.00000 14 -8.6139 2.00000 15 -8.4544 2.00000 16 -8.1873 2.00000 17 -7.9375 2.00000 18 -7.6476 2.00000 19 -7.1536 2.00000 20 -6.8147 2.00000 21 -6.7169 2.00000 22 -6.5395 2.00000 23 -6.4588 2.00004 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(eV) --------------------------------------------------- free energy TOTEN = -90.4007201511 eV energy without entropy= -90.4212188943 energy(sigma->0) = -90.40755307 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.220 2 1.235 2.972 0.005 4.212 3 1.238 2.970 0.005 4.212 4 1.243 2.949 0.010 4.202 5 0.670 0.956 0.307 1.933 6 0.670 0.959 0.310 1.939 7 0.675 0.960 0.299 1.934 8 0.687 0.980 0.204 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 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 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.430 User time (sec): 157.586 System time (sec): 0.844 Elapsed time (sec): 158.773 Maximum memory used (kb): 888328. Average memory used (kb): N/A Minor page faults: 171240 Major page faults: 0 Voluntary context switches: 3516