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 2024.09.30 01:30:57 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 0.467 0.243 0.473- 5 1.64 6 1.64 2 0.553 0.476 0.365- 6 1.64 8 1.65 3 0.331 0.380 0.661- 5 1.64 7 1.65 4 0.268 0.644 0.622- 18 0.98 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.725- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.532 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.671 0.255 0.326- 6 1.48 12 0.684 0.357 0.550- 6 1.49 13 0.118 0.490 0.748- 7 1.49 14 0.338 0.545 0.850- 7 1.49 15 0.390 0.673 0.341- 8 1.49 16 0.622 0.704 0.273- 8 1.49 17 0.564 0.689 0.509- 8 1.50 18 0.351 0.695 0.617- 4 0.98 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) 0.467180100 0.243300960 0.473440670 0.552834810 0.475700000 0.364740900 0.331105610 0.379942120 0.660665750 0.267739100 0.643966680 0.621757420 0.328066690 0.249633200 0.560585790 0.598410230 0.332312600 0.430133090 0.262469500 0.514977000 0.724870080 0.531652580 0.638764390 0.371571960 0.320384380 0.125974450 0.642933910 0.213333250 0.259319810 0.466022740 0.670624180 0.254986980 0.326111490 0.683659800 0.357097040 0.550162330 0.117823170 0.490478500 0.747901100 0.337605880 0.544826920 0.850054720 0.390131120 0.672593500 0.340717990 0.622240590 0.704436700 0.272988550 0.564009070 0.689145390 0.509380700 0.350816060 0.695061720 0.617018800 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) 0.46718010 0.24330096 0.47344067 0.55283481 0.47570000 0.36474090 0.33110561 0.37994212 0.66066575 0.26773910 0.64396668 0.62175742 0.32806669 0.24963320 0.56058579 0.59841023 0.33231260 0.43013309 0.26246950 0.51497700 0.72487008 0.53165258 0.63876439 0.37157196 0.32038438 0.12597445 0.64293391 0.21333325 0.25931981 0.46602274 0.67062418 0.25498698 0.32611149 0.68365980 0.35709704 0.55016233 0.11782317 0.49047850 0.74790110 0.33760588 0.54482692 0.85005472 0.39013112 0.67259350 0.34071799 0.62224059 0.70443670 0.27298855 0.56400907 0.68914539 0.50938070 0.35081606 0.69506172 0.61701880 position of ions in cartesian coordinates (Angst): 4.67180100 2.43300960 4.73440670 5.52834810 4.75700000 3.64740900 3.31105610 3.79942120 6.60665750 2.67739100 6.43966680 6.21757420 3.28066690 2.49633200 5.60585790 5.98410230 3.32312600 4.30133090 2.62469500 5.14977000 7.24870080 5.31652580 6.38764390 3.71571960 3.20384380 1.25974450 6.42933910 2.13333250 2.59319810 4.66022740 6.70624180 2.54986980 3.26111490 6.83659800 3.57097040 5.50162330 1.17823170 4.90478500 7.47901100 3.37605880 5.44826920 8.50054720 3.90131120 6.72593500 3.40717990 6.22240590 7.04436700 2.72988550 5.64009070 6.89145390 5.09380700 3.50816060 6.95061720 6.17018800 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4068 (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) : 0.3661020E+03 (-0.1429540E+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 = 865.58599636 -Hartree energ DENC = -2660.61974340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84824931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00545260 eigenvalues EBANDS = -271.43191532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.10195235 eV energy without entropy = 366.10740495 energy(sigma->0) = 366.10376988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3627380E+03 (-0.3494263E+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 = 865.58599636 -Hartree energ DENC = -2660.61974340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84824931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00282752 eigenvalues EBANDS = -634.17816239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.36398540 eV energy without entropy = 3.36115788 energy(sigma->0) = 3.36304289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9902398E+02 (-0.9867888E+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 = 865.58599636 -Hartree energ DENC = -2660.61974340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84824931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02048765 eigenvalues EBANDS = -733.21980290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65999498 eV energy without entropy = -95.68048263 energy(sigma->0) = -95.66682420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4515202E+01 (-0.4505527E+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 = 865.58599636 -Hartree energ DENC = -2660.61974340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84824931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02673655 eigenvalues EBANDS = -737.74125385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17519703 eV energy without entropy = -100.20193358 energy(sigma->0) = -100.18410921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9056049E-01 (-0.9050726E-01) number of electron 50.0000026 magnetization augmentation part 2.6689897 magnetization Broyden mixing: rms(total) = 0.22182E+01 rms(broyden)= 0.22172E+01 rms(prec ) = 0.27279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2660.61974340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84824931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02628655 eigenvalues EBANDS = -737.83136434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26575752 eV energy without entropy = -100.29204407 energy(sigma->0) = -100.27451970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8588840E+01 (-0.3105095E+01) number of electron 50.0000022 magnetization augmentation part 2.1050319 magnetization Broyden mixing: rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01 rms(prec ) = 0.12980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2763.34260952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59949187 PAW double counting = 3101.34899143 -3039.75627010 entropy T*S EENTRO = 0.01830044 eigenvalues EBANDS = -631.76596887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67691719 eV energy without entropy = -91.69521763 energy(sigma->0) = -91.68301734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8067395E+00 (-0.1815344E+00) number of electron 50.0000022 magnetization augmentation part 2.0195941 magnetization Broyden mixing: rms(total) = 0.48369E+00 rms(broyden)= 0.48363E+00 rms(prec ) = 0.58952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 1.1373 1.3909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2789.22595385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67081064 PAW double counting = 4714.73525677 -4653.24785418 entropy T*S EENTRO = 0.01688330 eigenvalues EBANDS = -607.04046796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87017772 eV energy without entropy = -90.88706102 energy(sigma->0) = -90.87580549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3789916E+00 (-0.5598904E-01) number of electron 50.0000022 magnetization augmentation part 2.0427379 magnetization Broyden mixing: rms(total) = 0.16687E+00 rms(broyden)= 0.16686E+00 rms(prec ) = 0.22689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2061 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2804.22963902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91433438 PAW double counting = 5432.05771705 -5370.57196388 entropy T*S EENTRO = 0.01636749 eigenvalues EBANDS = -592.89914967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49118609 eV energy without entropy = -90.50755359 energy(sigma->0) = -90.49664192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8370238E-01 (-0.1344800E-01) number of electron 50.0000022 magnetization augmentation part 2.0457958 magnetization Broyden mixing: rms(total) = 0.42663E-01 rms(broyden)= 0.42640E-01 rms(prec ) = 0.84455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 2.3723 1.1071 1.1071 1.4878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2820.18256568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94190723 PAW double counting = 5738.66130914 -5677.23134418 entropy T*S EENTRO = 0.01607847 eigenvalues EBANDS = -577.83401625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40748372 eV energy without entropy = -90.42356218 energy(sigma->0) = -90.41284320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5214788E-02 (-0.4525120E-02) number of electron 50.0000022 magnetization augmentation part 2.0349026 magnetization Broyden mixing: rms(total) = 0.31470E-01 rms(broyden)= 0.31456E-01 rms(prec ) = 0.53509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 2.2878 2.2878 0.9121 1.1177 1.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2828.82375284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30553771 PAW double counting = 5774.08532414 -5712.66928146 entropy T*S EENTRO = 0.01580112 eigenvalues EBANDS = -569.53704516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40226893 eV energy without entropy = -90.41807005 energy(sigma->0) = -90.40753597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3899897E-02 (-0.6575452E-03) number of electron 50.0000022 magnetization augmentation part 2.0371352 magnetization Broyden mixing: rms(total) = 0.13855E-01 rms(broyden)= 0.13853E-01 rms(prec ) = 0.32084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 2.6832 1.9436 1.0308 1.1782 1.2349 1.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2829.86989953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25926721 PAW double counting = 5722.27959694 -5660.83106920 entropy T*S EENTRO = 0.01565642 eigenvalues EBANDS = -568.48086822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40616882 eV energy without entropy = -90.42182524 energy(sigma->0) = -90.41138763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3568599E-02 (-0.6835671E-03) number of electron 50.0000021 magnetization augmentation part 2.0415263 magnetization Broyden mixing: rms(total) = 0.12725E-01 rms(broyden)= 0.12715E-01 rms(prec ) = 0.22742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 2.6678 2.5631 0.9514 1.1262 1.1262 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2832.26032142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32872816 PAW double counting = 5719.72700014 -5658.26525039 entropy T*S EENTRO = 0.01551575 eigenvalues EBANDS = -566.17655722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40973742 eV energy without entropy = -90.42525317 energy(sigma->0) = -90.41490934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2659656E-02 (-0.1418874E-03) number of electron 50.0000022 magnetization augmentation part 2.0404060 magnetization Broyden mixing: rms(total) = 0.75063E-02 rms(broyden)= 0.75052E-02 rms(prec ) = 0.14479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6596 3.3804 2.5156 2.0833 0.9315 1.0901 1.0901 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2833.12417696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31570272 PAW double counting = 5701.24365956 -5639.77957688 entropy T*S EENTRO = 0.01551792 eigenvalues EBANDS = -565.30467100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41239708 eV energy without entropy = -90.42791500 energy(sigma->0) = -90.41756972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2958234E-02 (-0.1383638E-03) number of electron 50.0000022 magnetization augmentation part 2.0389469 magnetization Broyden mixing: rms(total) = 0.58014E-02 rms(broyden)= 0.57979E-02 rms(prec ) = 0.91668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 4.3871 2.4887 2.3542 1.1395 1.1395 1.0665 0.8978 0.9906 0.9906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2834.56174211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35119684 PAW double counting = 5711.60723621 -5650.14418016 entropy T*S EENTRO = 0.01546434 eigenvalues EBANDS = -563.90447800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41535531 eV energy without entropy = -90.43081966 energy(sigma->0) = -90.42051009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2038657E-02 (-0.3748892E-04) number of electron 50.0000022 magnetization augmentation part 2.0379022 magnetization Broyden mixing: rms(total) = 0.45081E-02 rms(broyden)= 0.45069E-02 rms(prec ) = 0.66157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7727 5.1430 2.6598 2.3557 1.4242 1.0750 1.0750 1.0723 1.0723 0.9249 0.9249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.06413356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36416239 PAW double counting = 5716.04051404 -5654.58035190 entropy T*S EENTRO = 0.01542025 eigenvalues EBANDS = -563.41415275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41739397 eV energy without entropy = -90.43281422 energy(sigma->0) = -90.42253405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1339977E-02 (-0.7433519E-04) number of electron 50.0000021 magnetization augmentation part 2.0397578 magnetization Broyden mixing: rms(total) = 0.34964E-02 rms(broyden)= 0.34921E-02 rms(prec ) = 0.48678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8779 5.9060 3.0542 2.6285 1.7839 1.0224 1.0224 1.1475 1.1475 1.1232 0.9599 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.01119978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35090145 PAW double counting = 5710.77932543 -5649.31485046 entropy T*S EENTRO = 0.01540200 eigenvalues EBANDS = -563.45946015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41873395 eV energy without entropy = -90.43413595 energy(sigma->0) = -90.42386795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.8021132E-03 (-0.1772453E-04) number of electron 50.0000022 magnetization augmentation part 2.0397343 magnetization Broyden mixing: rms(total) = 0.20668E-02 rms(broyden)= 0.20662E-02 rms(prec ) = 0.26239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8467 6.4441 3.0672 2.4784 2.0641 1.0037 1.0037 1.1332 1.1332 1.0099 1.0099 0.9631 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.07408929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35022847 PAW double counting = 5712.74045412 -5651.27618438 entropy T*S EENTRO = 0.01541594 eigenvalues EBANDS = -563.39650847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41953606 eV energy without entropy = -90.43495200 energy(sigma->0) = -90.42467471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1509766E-03 (-0.3717096E-05) number of electron 50.0000022 magnetization augmentation part 2.0397050 magnetization Broyden mixing: rms(total) = 0.13589E-02 rms(broyden)= 0.13586E-02 rms(prec ) = 0.17891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9144 6.5977 3.3127 2.5403 2.5403 1.6693 1.0144 1.0144 1.1477 1.1477 1.0685 1.0685 0.8828 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.02634109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34722590 PAW double counting = 5712.10834155 -5650.64368458 entropy T*S EENTRO = 0.01541114 eigenvalues EBANDS = -563.44178750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41968704 eV energy without entropy = -90.43509817 energy(sigma->0) = -90.42482408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2465963E-03 (-0.6558289E-05) number of electron 50.0000022 magnetization augmentation part 2.0391853 magnetization Broyden mixing: rms(total) = 0.63935E-03 rms(broyden)= 0.63826E-03 rms(prec ) = 0.83494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9199 7.2624 4.0245 2.6412 2.3261 1.6721 0.9961 0.9961 1.1013 1.1013 1.0691 1.0691 0.9364 0.8754 0.8080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.04790420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34888314 PAW double counting = 5714.38245094 -5652.91838237 entropy T*S EENTRO = 0.01540677 eigenvalues EBANDS = -563.42153546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41993363 eV energy without entropy = -90.43534041 energy(sigma->0) = -90.42506922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1651140E-04 (-0.4978915E-06) number of electron 50.0000022 magnetization augmentation part 2.0391696 magnetization Broyden mixing: rms(total) = 0.64196E-03 rms(broyden)= 0.64186E-03 rms(prec ) = 0.80297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9127 7.3719 4.0844 2.6706 2.1864 1.9872 1.0602 1.0602 1.1116 1.1116 1.1588 1.1588 0.9642 0.9642 0.9431 0.8566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.04463257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34872638 PAW double counting = 5714.27980195 -5652.81577492 entropy T*S EENTRO = 0.01540760 eigenvalues EBANDS = -563.42462614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41995014 eV energy without entropy = -90.43535774 energy(sigma->0) = -90.42508601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.3771930E-04 (-0.5993339E-06) number of electron 50.0000022 magnetization augmentation part 2.0392181 magnetization Broyden mixing: rms(total) = 0.39010E-03 rms(broyden)= 0.38995E-03 rms(prec ) = 0.49877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9609 7.6956 4.6342 2.7578 2.6719 2.0962 1.0191 1.0191 1.1260 1.1260 1.4095 1.1293 1.1293 0.9133 0.9133 0.8668 0.8668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.04149236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34886502 PAW double counting = 5713.56928326 -5652.10538650 entropy T*S EENTRO = 0.01540927 eigenvalues EBANDS = -563.42781411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41998786 eV energy without entropy = -90.43539713 energy(sigma->0) = -90.42512429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1813348E-04 (-0.4041895E-06) number of electron 50.0000022 magnetization augmentation part 2.0392748 magnetization Broyden mixing: rms(total) = 0.24678E-03 rms(broyden)= 0.24669E-03 rms(prec ) = 0.31020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9060 7.7738 4.6767 2.7388 2.7388 2.1054 1.6820 1.0120 1.0120 1.0773 1.0773 1.1031 1.1031 0.8986 0.8986 0.8894 0.8894 0.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.02903068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34823154 PAW double counting = 5713.01023042 -5651.54625261 entropy T*S EENTRO = 0.01540796 eigenvalues EBANDS = -563.43974019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42000600 eV energy without entropy = -90.43541396 energy(sigma->0) = -90.42514198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2342767E-05 (-0.1898712E-06) number of electron 50.0000022 magnetization augmentation part 2.0392748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.58599636 -Hartree energ DENC = -2835.02548967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34799093 PAW double counting = 5712.94916188 -5651.48510963 entropy T*S EENTRO = 0.01540628 eigenvalues EBANDS = -563.44311569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42000834 eV energy without entropy = -90.43541462 energy(sigma->0) = -90.42514377 -------------------------------------------------------------------------------------------------------- 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 -79.6602 2 -79.7180 3 -79.6773 4 -79.6348 5 -93.1215 6 -93.1083 7 -92.9842 8 -92.8521 9 -39.6569 10 -39.6411 11 -39.6387 12 -39.6258 13 -39.6255 14 -39.6214 15 -39.7530 16 -39.7724 17 -39.8744 18 -43.8716 E-fermi : -5.7886 XC(G=0): -2.6532 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2060 2.00000 2 -24.0055 2.00000 3 -23.6690 2.00000 4 -23.3372 2.00000 5 -14.0739 2.00000 6 -13.4319 2.00000 7 -12.5898 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0.184E+02 0.136E+02 0.286E+02 -.236E-02 0.101E-02 0.926E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67180 2.43301 4.73441 0.027377 0.037599 0.010526 5.52835 4.75700 3.64741 0.007853 0.004589 -0.000382 3.31106 3.79942 6.60666 -0.003606 -0.058849 -0.024258 2.67739 6.43967 6.21757 0.232389 0.158944 0.007154 3.28067 2.49633 5.60586 -0.007765 0.029401 0.029612 5.98410 3.32313 4.30133 -0.000415 0.013734 -0.014439 2.62470 5.14977 7.24870 -0.033553 -0.022994 0.032533 5.31653 6.38764 3.71572 0.059494 -0.022327 0.017041 3.20384 1.25974 6.42934 0.003604 0.006956 -0.002873 2.13333 2.59320 4.66023 -0.008434 0.014954 0.021387 6.70624 2.54987 3.26111 0.003667 -0.006989 -0.009060 6.83660 3.57097 5.50162 -0.033753 0.021034 -0.022565 1.17823 4.90479 7.47901 -0.008685 -0.005643 0.011766 3.37606 5.44827 8.50055 -0.011411 -0.015360 -0.007460 3.90131 6.72593 3.40718 -0.020620 -0.013375 -0.034903 6.22241 7.04437 2.72989 0.006910 -0.004571 0.030043 5.64009 6.89145 5.09381 -0.010702 -0.002561 -0.032322 3.50816 6.95062 6.17019 -0.202348 -0.134543 -0.011801 ----------------------------------------------------------------------------------- total drift: 0.009898 0.020726 -0.000745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4200083400 eV energy without entropy= -90.4354146176 energy(sigma->0) = -90.42514377 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.214 2 1.232 2.978 0.005 4.215 3 1.235 2.977 0.004 4.216 4 1.246 2.941 0.010 4.197 5 0.671 0.956 0.306 1.933 6 0.671 0.956 0.307 1.934 7 0.674 0.962 0.301 1.937 8 0.686 0.977 0.205 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.882 User time (sec): 160.962 System time (sec): 0.920 Elapsed time (sec): 162.236 Maximum memory used (kb): 892240. Average memory used (kb): N/A Minor page faults: 172657 Major page faults: 0 Voluntary context switches: 6046