vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:49:38 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.235 0.479- 5 1.62 6 1.64 2 0.560 0.469 0.375- 6 1.67 8 1.72 3 0.332 0.373 0.663- 7 1.66 5 1.68 4 0.305 0.643 0.600- 18 0.95 7 1.70 5 0.330 0.238 0.563- 9 1.47 10 1.48 1 1.62 3 1.68 6 0.603 0.319 0.436- 11 1.49 12 1.49 1 1.64 2 1.67 7 0.273 0.520 0.713- 14 1.49 13 1.51 3 1.66 4 1.70 8 0.513 0.633 0.390- 16 1.48 17 1.51 2 1.72 9 0.324 0.120 0.652- 5 1.47 10 0.215 0.248 0.472- 5 1.48 11 0.671 0.242 0.328- 6 1.49 12 0.691 0.337 0.555- 6 1.49 13 0.125 0.499 0.724- 7 1.51 14 0.344 0.543 0.842- 7 1.49 15 0.375 0.737 0.358- 16 0.585 0.698 0.278- 8 1.48 17 0.574 0.683 0.518- 8 1.51 18 0.324 0.734 0.584- 4 0.95 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.468556460 0.235477420 0.478670610 0.560066680 0.468654020 0.375063030 0.331814020 0.372905540 0.663480330 0.304582990 0.643155810 0.600108070 0.329978950 0.238074790 0.563385630 0.602641950 0.318927840 0.436136460 0.273498680 0.520021490 0.712612870 0.512820930 0.633141480 0.389641670 0.324395700 0.120364710 0.652091390 0.214741660 0.247595980 0.471644740 0.670655440 0.242034690 0.328466710 0.690724510 0.337445390 0.555046560 0.124686490 0.499426100 0.724347940 0.343619240 0.542824010 0.842465120 0.374873100 0.737028650 0.357993580 0.584645220 0.698420160 0.277776460 0.574213410 0.682576810 0.518009250 0.323570720 0.734443100 0.584117580 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) 0.46855646 0.23547742 0.47867061 0.56006668 0.46865402 0.37506303 0.33181402 0.37290554 0.66348033 0.30458299 0.64315581 0.60010807 0.32997895 0.23807479 0.56338563 0.60264195 0.31892784 0.43613646 0.27349868 0.52002149 0.71261287 0.51282093 0.63314148 0.38964167 0.32439570 0.12036471 0.65209139 0.21474166 0.24759598 0.47164474 0.67065544 0.24203469 0.32846671 0.69072451 0.33744539 0.55504656 0.12468649 0.49942610 0.72434794 0.34361924 0.54282401 0.84246512 0.37487310 0.73702865 0.35799358 0.58464522 0.69842016 0.27777646 0.57421341 0.68257681 0.51800925 0.32357072 0.73444310 0.58411758 position of ions in cartesian coordinates (Angst): 4.68556460 2.35477420 4.78670610 5.60066680 4.68654020 3.75063030 3.31814020 3.72905540 6.63480330 3.04582990 6.43155810 6.00108070 3.29978950 2.38074790 5.63385630 6.02641950 3.18927840 4.36136460 2.73498680 5.20021490 7.12612870 5.12820930 6.33141480 3.89641670 3.24395700 1.20364710 6.52091390 2.14741660 2.47595980 4.71644740 6.70655440 2.42034690 3.28466710 6.90724510 3.37445390 5.55046560 1.24686490 4.99426100 7.24347940 3.43619240 5.42824010 8.42465120 3.74873100 7.37028650 3.57993580 5.84645220 6.98420160 2.77776460 5.74213410 6.82576810 5.18009250 3.23570720 7.34443100 5.84117580 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4072 (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) : 0.3634792E+03 (-0.1425137E+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 = 876.42200151 -Hartree energ DENC = -2679.35206195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45073812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01366346 eigenvalues EBANDS = -265.75262650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.47920571 eV energy without entropy = 363.49286917 energy(sigma->0) = 363.48376019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3584710E+03 (-0.3456797E+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 = 876.42200151 -Hartree energ DENC = -2679.35206195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45073812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00386166 eigenvalues EBANDS = -624.24113383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.00822349 eV energy without entropy = 5.00436184 energy(sigma->0) = 5.00693628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9894027E+02 (-0.9854484E+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 = 876.42200151 -Hartree energ DENC = -2679.35206195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45073812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01282848 eigenvalues EBANDS = -723.19036809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.93204394 eV energy without entropy = -93.94487243 energy(sigma->0) = -93.93632010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4708418E+01 (-0.4693947E+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 = 876.42200151 -Hartree energ DENC = -2679.35206195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45073812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -727.89755350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.64046197 eV energy without entropy = -98.65205783 energy(sigma->0) = -98.64432726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1001245E+00 (-0.1000799E+00) number of electron 49.9999946 magnetization augmentation part 2.6927773 magnetization Broyden mixing: rms(total) = 0.21640E+01 rms(broyden)= 0.21628E+01 rms(prec ) = 0.26861E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2679.35206195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45073812 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -727.99767800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74058648 eV energy without entropy = -98.75218233 energy(sigma->0) = -98.74445176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8626723E+01 (-0.3155037E+01) number of electron 49.9999950 magnetization augmentation part 2.1143219 magnetization Broyden mixing: rms(total) = 0.11231E+01 rms(broyden)= 0.11227E+01 rms(prec ) = 0.12565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 1.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2781.15061994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.11687409 PAW double counting = 2997.52166935 -2935.89617214 entropy T*S EENTRO = 0.01810570 eigenvalues EBANDS = -622.78087344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11386367 eV energy without entropy = -90.13196938 energy(sigma->0) = -90.11989891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7656319E+00 (-0.1736840E+00) number of electron 49.9999951 magnetization augmentation part 2.0326940 magnetization Broyden mixing: rms(total) = 0.47656E+00 rms(broyden)= 0.47650E+00 rms(prec ) = 0.58549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 1.1368 1.3381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2803.94275494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.97008049 PAW double counting = 4421.22340201 -4359.67918469 entropy T*S EENTRO = 0.02047796 eigenvalues EBANDS = -600.99740530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.34823177 eV energy without entropy = -89.36870973 energy(sigma->0) = -89.35505776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3755311E+00 (-0.5949072E-01) number of electron 49.9999951 magnetization augmentation part 2.0541821 magnetization Broyden mixing: rms(total) = 0.17145E+00 rms(broyden)= 0.17143E+00 rms(prec ) = 0.23422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 2.1555 1.0972 1.0972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2818.48382943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.16112313 PAW double counting = 5043.75742795 -4982.21669314 entropy T*S EENTRO = 0.02109273 eigenvalues EBANDS = -587.26897459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.97270065 eV energy without entropy = -88.99379339 energy(sigma->0) = -88.97973157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9034691E-01 (-0.1395894E-01) number of electron 49.9999951 magnetization augmentation part 2.0549316 magnetization Broyden mixing: rms(total) = 0.44839E-01 rms(broyden)= 0.44811E-01 rms(prec ) = 0.87682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 2.3459 1.0747 1.0747 1.3388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2834.50949506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.17344257 PAW double counting = 5289.85080994 -5228.37274450 entropy T*S EENTRO = 0.02522724 eigenvalues EBANDS = -572.10674664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88235375 eV energy without entropy = -88.90758099 energy(sigma->0) = -88.89076283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.7900929E-02 (-0.3065083E-02) number of electron 49.9999951 magnetization augmentation part 2.0475396 magnetization Broyden mixing: rms(total) = 0.30900E-01 rms(broyden)= 0.30888E-01 rms(prec ) = 0.58020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5680 2.2822 2.2822 0.9732 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2841.56907552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47906182 PAW double counting = 5313.16003278 -5251.69429361 entropy T*S EENTRO = 0.02758253 eigenvalues EBANDS = -565.33491352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.87445282 eV energy without entropy = -88.90203535 energy(sigma->0) = -88.88364700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5010971E-02 (-0.1788575E-02) number of electron 49.9999952 magnetization augmentation part 2.0532628 magnetization Broyden mixing: rms(total) = 0.24085E-01 rms(broyden)= 0.24061E-01 rms(prec ) = 0.40890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 2.3769 2.3769 1.0951 1.0951 0.8865 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2844.23012938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47379604 PAW double counting = 5252.27485404 -5190.77182114 entropy T*S EENTRO = 0.02661909 eigenvalues EBANDS = -562.70993514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.87946379 eV energy without entropy = -88.90608288 energy(sigma->0) = -88.88833682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.2866479E-03 (-0.4552419E-03) number of electron 49.9999952 magnetization augmentation part 2.0506798 magnetization Broyden mixing: rms(total) = 0.16564E-01 rms(broyden)= 0.16561E-01 rms(prec ) = 0.29801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 2.5091 2.5091 1.1046 1.1046 0.8920 0.9587 0.9587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2845.90824950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55078904 PAW double counting = 5266.68286234 -5205.18534395 entropy T*S EENTRO = 0.02702667 eigenvalues EBANDS = -561.10341443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.87917714 eV energy without entropy = -88.90620381 energy(sigma->0) = -88.88818603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.2638885E-02 (-0.6455939E-03) number of electron 49.9999952 magnetization augmentation part 2.0490538 magnetization Broyden mixing: rms(total) = 0.98183E-02 rms(broyden)= 0.98036E-02 rms(prec ) = 0.19340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 2.7234 2.4730 1.6823 1.1277 1.1277 0.9630 0.8493 0.8493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2847.26614220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.57702867 PAW double counting = 5262.68570575 -5201.18161924 entropy T*S EENTRO = 0.02723371 eigenvalues EBANDS = -559.78117542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88181603 eV energy without entropy = -88.90904974 energy(sigma->0) = -88.89089393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3167442E-02 (-0.1455784E-03) number of electron 49.9999952 magnetization augmentation part 2.0503125 magnetization Broyden mixing: rms(total) = 0.10370E-01 rms(broyden)= 0.10368E-01 rms(prec ) = 0.15850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 3.1468 2.6132 2.0338 0.9072 0.9072 1.1161 1.1161 0.8629 0.8629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2848.29237349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.58682298 PAW double counting = 5260.60854754 -5199.09741885 entropy T*S EENTRO = 0.02718743 eigenvalues EBANDS = -558.77490178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88498347 eV energy without entropy = -88.91217090 energy(sigma->0) = -88.89404595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.1684950E-02 (-0.1084084E-03) number of electron 49.9999952 magnetization augmentation part 2.0496914 magnetization Broyden mixing: rms(total) = 0.31713E-02 rms(broyden)= 0.31648E-02 rms(prec ) = 0.71365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 4.1767 2.6554 1.9932 0.9448 0.9448 1.0845 1.0845 1.0372 0.9413 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.07083284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.60266469 PAW double counting = 5259.96519908 -5198.45494705 entropy T*S EENTRO = 0.02699869 eigenvalues EBANDS = -558.01290369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88666842 eV energy without entropy = -88.91366711 energy(sigma->0) = -88.89566798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1855249E-02 (-0.2968043E-04) number of electron 49.9999952 magnetization augmentation part 2.0495618 magnetization Broyden mixing: rms(total) = 0.25374E-02 rms(broyden)= 0.25361E-02 rms(prec ) = 0.48912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6585 5.0270 2.5510 2.4163 1.4622 0.9293 0.9293 1.0640 1.0640 0.9760 0.9760 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.38253343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.60102478 PAW double counting = 5259.58200075 -5198.07145674 entropy T*S EENTRO = 0.02702039 eigenvalues EBANDS = -557.70173212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88852367 eV energy without entropy = -88.91554406 energy(sigma->0) = -88.89753046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.1555982E-02 (-0.1429107E-04) number of electron 49.9999952 magnetization augmentation part 2.0494079 magnetization Broyden mixing: rms(total) = 0.17299E-02 rms(broyden)= 0.17296E-02 rms(prec ) = 0.28760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8043 6.3136 2.9513 2.4373 1.8510 0.9398 0.9398 1.1238 1.1238 1.2064 1.0299 0.8674 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.64733617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.60435257 PAW double counting = 5261.35715288 -5199.84814030 entropy T*S EENTRO = 0.02704606 eigenvalues EBANDS = -557.44030740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89007965 eV energy without entropy = -88.91712571 energy(sigma->0) = -88.89909500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) :-0.6835328E-03 (-0.1077096E-04) number of electron 49.9999952 magnetization augmentation part 2.0497155 magnetization Broyden mixing: rms(total) = 0.10122E-02 rms(broyden)= 0.10100E-02 rms(prec ) = 0.15967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8157 6.7439 3.1332 2.5446 2.0843 1.4101 0.9442 0.9442 1.0755 1.0755 0.9941 0.9941 0.8971 0.7633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.58734613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59733287 PAW double counting = 5259.77142196 -5198.26176981 entropy T*S EENTRO = 0.02709638 eigenvalues EBANDS = -557.49465116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89076318 eV energy without entropy = -88.91785956 energy(sigma->0) = -88.89979531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2228339E-03 (-0.1743740E-05) number of electron 49.9999952 magnetization augmentation part 2.0496985 magnetization Broyden mixing: rms(total) = 0.60541E-03 rms(broyden)= 0.60499E-03 rms(prec ) = 0.88976E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8683 7.0635 3.5578 2.3869 2.3869 1.5073 1.5073 0.9429 0.9429 1.1210 1.1210 0.9698 0.9454 0.9454 0.7578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.58189002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59685451 PAW double counting = 5260.03830679 -5198.52862405 entropy T*S EENTRO = 0.02707052 eigenvalues EBANDS = -557.49985646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89098602 eV energy without entropy = -88.91805653 energy(sigma->0) = -88.90000952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1323538E-03 (-0.3334341E-05) number of electron 49.9999952 magnetization augmentation part 2.0495582 magnetization Broyden mixing: rms(total) = 0.68112E-03 rms(broyden)= 0.68030E-03 rms(prec ) = 0.91559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8626 7.1589 4.0592 2.5424 2.3246 1.8942 0.9485 0.9485 1.0926 1.0926 1.1483 1.1483 0.9732 0.7933 0.9070 0.9070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.59438134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59744939 PAW double counting = 5260.53712391 -5199.02754567 entropy T*S EENTRO = 0.02706314 eigenvalues EBANDS = -557.48798051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89111837 eV energy without entropy = -88.91818151 energy(sigma->0) = -88.90013942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3121550E-04 (-0.3119595E-06) number of electron 49.9999952 magnetization augmentation part 2.0495794 magnetization Broyden mixing: rms(total) = 0.34222E-03 rms(broyden)= 0.34207E-03 rms(prec ) = 0.45966E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8970 7.6086 4.3564 2.6171 2.4794 1.8195 1.2694 1.2694 0.9451 0.9451 1.1032 1.1032 1.0736 1.0736 0.9568 0.9568 0.7747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.58543697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59717998 PAW double counting = 5260.52138661 -5199.01173919 entropy T*S EENTRO = 0.02707368 eigenvalues EBANDS = -557.49676640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89114959 eV energy without entropy = -88.91822327 energy(sigma->0) = -88.90017415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.2523885E-04 (-0.1030343E-05) number of electron 49.9999952 magnetization augmentation part 2.0496455 magnetization Broyden mixing: rms(total) = 0.35336E-03 rms(broyden)= 0.35284E-03 rms(prec ) = 0.45091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8780 7.7440 4.5268 2.6536 2.6536 1.6591 1.6591 0.9484 0.9484 1.1464 1.1464 1.1519 1.1519 0.9454 0.9454 0.7930 0.8767 0.9766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.57417003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59663702 PAW double counting = 5260.30539280 -5198.79567159 entropy T*S EENTRO = 0.02707710 eigenvalues EBANDS = -557.50759282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89117483 eV energy without entropy = -88.91825192 energy(sigma->0) = -88.90020052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1064639E-04 (-0.1712952E-06) number of electron 49.9999952 magnetization augmentation part 2.0496355 magnetization Broyden mixing: rms(total) = 0.24072E-03 rms(broyden)= 0.24069E-03 rms(prec ) = 0.30706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9119 7.8686 4.7998 3.0543 2.5829 2.2099 1.9292 1.1447 1.1447 0.9432 0.9432 1.0877 1.0877 1.0449 1.0449 0.9309 0.9309 0.8837 0.7827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.57754865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59678690 PAW double counting = 5260.28319011 -5198.77355103 entropy T*S EENTRO = 0.02707820 eigenvalues EBANDS = -557.50429370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89118547 eV energy without entropy = -88.91826367 energy(sigma->0) = -88.90021154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.4256819E-05 (-0.2052047E-06) number of electron 49.9999952 magnetization augmentation part 2.0496355 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.42200151 -Hartree energ DENC = -2849.58421381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59718540 PAW double counting = 5260.38377576 -5198.87422430 entropy T*S EENTRO = 0.02707743 eigenvalues EBANDS = -557.49794291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89118973 eV energy without entropy = -88.91826716 energy(sigma->0) = -88.90021554 -------------------------------------------------------------------------------------------------------- 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 -79.8075 2 -79.6352 3 -79.4356 4 -79.5843 5 -93.1853 6 -93.2223 7 -93.1783 8 -93.2263 9 -39.8617 10 -39.8154 11 -39.7452 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.986 0.005 4.226 2 1.234 2.930 0.004 4.168 3 1.234 2.958 0.004 4.196 4 1.224 2.980 0.007 4.211 5 0.673 0.954 0.301 1.928 6 0.671 0.941 0.296 1.908 7 0.662 0.909 0.279 1.850 8 0.673 0.881 0.167 1.720 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.126 0.000 0.000 0.126 16 0.152 0.001 0.000 0.153 17 0.148 0.001 0.000 0.149 18 0.156 0.007 0.000 0.163 -------------------------------------------------- tot 9.10 15.55 1.06 25.71 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 165.355 User time (sec): 164.415 System time (sec): 0.940 Elapsed time (sec): 165.563 Maximum memory used (kb): 894628. Average memory used (kb): N/A Minor page faults: 162724 Major page faults: 0 Voluntary context switches: 2655