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 01:39:24 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 0.471 0.227 0.490- 5 1.63 6 1.66 2 0.532 0.482 0.425- 6 1.63 8 1.70 3 0.324 0.357 0.672- 7 1.62 5 1.66 4 0.335 0.595 0.537- 18 0.99 7 1.70 8 2.10 5 0.331 0.224 0.573- 9 1.48 10 1.49 1 1.63 3 1.66 6 0.592 0.333 0.449- 11 1.49 12 1.51 2 1.63 1 1.66 7 0.287 0.515 0.679- 14 1.48 13 1.49 3 1.62 4 1.70 8 0.507 0.650 0.428- 17 1.49 16 1.50 15 1.59 2 1.70 4 2.10 9 0.328 0.103 0.659- 5 1.48 10 0.214 0.228 0.482- 5 1.49 11 0.649 0.279 0.322- 6 1.49 12 0.694 0.329 0.559- 6 1.51 13 0.140 0.537 0.681- 7 1.49 14 0.359 0.576 0.792- 7 1.48 15 0.411 0.776 0.439- 8 1.59 16 0.525 0.675 0.282- 8 1.50 17 0.606 0.698 0.529- 8 1.49 18 0.305 0.689 0.531- 4 0.99 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470704950 0.227305960 0.490340090 0.531984950 0.481992730 0.425149770 0.324414620 0.356898850 0.672172450 0.335317480 0.595160140 0.537031030 0.330902920 0.223691520 0.573454960 0.591811560 0.332658070 0.448607570 0.286732190 0.514606260 0.678562040 0.506855950 0.650458750 0.428460820 0.328217950 0.102804640 0.659237690 0.213700160 0.227528790 0.481989600 0.648940500 0.278631190 0.322274180 0.693947570 0.328804320 0.559193160 0.139927160 0.536891830 0.680924580 0.359177110 0.576300300 0.792246820 0.410786310 0.776257130 0.439133100 0.524970480 0.675349800 0.281963680 0.606390980 0.698191060 0.529072180 0.305303250 0.688986580 0.531244300 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) 0.47070495 0.22730596 0.49034009 0.53198495 0.48199273 0.42514977 0.32441462 0.35689885 0.67217245 0.33531748 0.59516014 0.53703103 0.33090292 0.22369152 0.57345496 0.59181156 0.33265807 0.44860757 0.28673219 0.51460626 0.67856204 0.50685595 0.65045875 0.42846082 0.32821795 0.10280464 0.65923769 0.21370016 0.22752879 0.48198960 0.64894050 0.27863119 0.32227418 0.69394757 0.32880432 0.55919316 0.13992716 0.53689183 0.68092458 0.35917711 0.57630030 0.79224682 0.41078631 0.77625713 0.43913310 0.52497048 0.67534980 0.28196368 0.60639098 0.69819106 0.52907218 0.30530325 0.68898658 0.53124430 position of ions in cartesian coordinates (Angst): 4.70704950 2.27305960 4.90340090 5.31984950 4.81992730 4.25149770 3.24414620 3.56898850 6.72172450 3.35317480 5.95160140 5.37031030 3.30902920 2.23691520 5.73454960 5.91811560 3.32658070 4.48607570 2.86732190 5.14606260 6.78562040 5.06855950 6.50458750 4.28460820 3.28217950 1.02804640 6.59237690 2.13700160 2.27528790 4.81989600 6.48940500 2.78631190 3.22274180 6.93947570 3.28804320 5.59193160 1.39927160 5.36891830 6.80924580 3.59177110 5.76300300 7.92246820 4.10786310 7.76257130 4.39133100 5.24970480 6.75349800 2.81963680 6.06390980 6.98191060 5.29072180 3.05303250 6.88986580 5.31244300 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 Maximum index for augmentation-charges 4061 (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 : 632 total energy-change (2. order) : 0.3727979E+03 (-0.1430215E+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 = 1130.14008159 -Hartree energ DENC = -2923.40503335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52428088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00452520 eigenvalues EBANDS = -267.18167951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.79794239 eV energy without entropy = 372.80246760 energy(sigma->0) = 372.79945080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3691166E+03 (-0.3568352E+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 = 1130.14008159 -Hartree energ DENC = -2923.40503335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52428088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00415414 eigenvalues EBANDS = -636.30697352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.68132772 eV energy without entropy = 3.67717358 energy(sigma->0) = 3.67994301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9776972E+02 (-0.9740718E+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 = 1130.14008159 -Hartree energ DENC = -2923.40503335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52428088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01184474 eigenvalues EBANDS = -734.08438426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.08839241 eV energy without entropy = -94.10023715 energy(sigma->0) = -94.09234066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4714068E+01 (-0.4701828E+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 = 1130.14008159 -Hartree energ DENC = -2923.40503335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52428088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159758 eigenvalues EBANDS = -738.79820498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.80246030 eV energy without entropy = -98.81405788 energy(sigma->0) = -98.80632616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1014233E+00 (-0.1013677E+00) number of electron 49.9999978 magnetization augmentation part 2.6587985 magnetization Broyden mixing: rms(total) = 0.21856E+01 rms(broyden)= 0.21846E+01 rms(prec ) = 0.26891E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -2923.40503335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52428088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159722 eigenvalues EBANDS = -738.89962789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.90388357 eV energy without entropy = -98.91548079 energy(sigma->0) = -98.90774931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8342572E+01 (-0.2865607E+01) number of electron 49.9999983 magnetization augmentation part 2.1110580 magnetization Broyden mixing: rms(total) = 0.11211E+01 rms(broyden)= 0.11207E+01 rms(prec ) = 0.12619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 1.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3022.10073344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02045637 PAW double counting = 3058.68795516 -2997.01573244 entropy T*S EENTRO = 0.01265410 eigenvalues EBANDS = -636.94114428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56131175 eV energy without entropy = -90.57396585 energy(sigma->0) = -90.56552978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8764475E+00 (-0.1806315E+00) number of electron 49.9999983 magnetization augmentation part 2.0249056 magnetization Broyden mixing: rms(total) = 0.46877E+00 rms(broyden)= 0.46871E+00 rms(prec ) = 0.57803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 1.1316 1.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3048.07194508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10815777 PAW double counting = 4604.60579227 -4543.03691298 entropy T*S EENTRO = 0.01188740 eigenvalues EBANDS = -612.07707645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68486428 eV energy without entropy = -89.69675168 energy(sigma->0) = -89.68882675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3902006E+00 (-0.6225244E-01) number of electron 49.9999982 magnetization augmentation part 2.0450072 magnetization Broyden mixing: rms(total) = 0.15655E+00 rms(broyden)= 0.15654E+00 rms(prec ) = 0.22043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 2.1517 1.1092 1.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3062.93767679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33650376 PAW double counting = 5293.09017158 -5231.51545384 entropy T*S EENTRO = 0.01162826 eigenvalues EBANDS = -598.05506939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.29466363 eV energy without entropy = -89.30629190 energy(sigma->0) = -89.29853972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8250842E-01 (-0.1253862E-01) number of electron 49.9999982 magnetization augmentation part 2.0495830 magnetization Broyden mixing: rms(total) = 0.44703E-01 rms(broyden)= 0.44681E-01 rms(prec ) = 0.93195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 2.3744 1.1494 1.1494 1.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3077.90801037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25930901 PAW double counting = 5541.76473270 -5480.23289779 entropy T*S EENTRO = 0.01164250 eigenvalues EBANDS = -583.88216405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21215522 eV energy without entropy = -89.22379772 energy(sigma->0) = -89.21603605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1162419E-01 (-0.5115521E-02) number of electron 49.9999982 magnetization augmentation part 2.0375464 magnetization Broyden mixing: rms(total) = 0.34439E-01 rms(broyden)= 0.34425E-01 rms(prec ) = 0.61638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5668 2.3261 2.3261 0.9098 1.1359 1.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3086.95262675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64042377 PAW double counting = 5594.23028747 -5532.71694090 entropy T*S EENTRO = 0.01170637 eigenvalues EBANDS = -575.18861377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20053102 eV energy without entropy = -89.21223739 energy(sigma->0) = -89.20443315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1690425E-02 (-0.1221271E-02) number of electron 49.9999982 magnetization augmentation part 2.0435467 magnetization Broyden mixing: rms(total) = 0.12424E-01 rms(broyden)= 0.12417E-01 rms(prec ) = 0.33919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 2.6837 2.2644 1.0180 1.0180 1.1394 1.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3088.50542211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57743073 PAW double counting = 5530.13955839 -5468.58458946 entropy T*S EENTRO = 0.01169000 eigenvalues EBANDS = -573.61612179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20222145 eV energy without entropy = -89.21391145 energy(sigma->0) = -89.20611812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1673246E-02 (-0.3361764E-03) number of electron 49.9999982 magnetization augmentation part 2.0440225 magnetization Broyden mixing: rms(total) = 0.12633E-01 rms(broyden)= 0.12632E-01 rms(prec ) = 0.24881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5994 2.7429 2.7429 0.9377 1.2686 1.2686 1.1178 1.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3091.11714575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65705364 PAW double counting = 5535.40227438 -5473.84171072 entropy T*S EENTRO = 0.01170005 eigenvalues EBANDS = -571.09129908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20389470 eV energy without entropy = -89.21559474 energy(sigma->0) = -89.20779471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.5734537E-02 (-0.3031116E-03) number of electron 49.9999982 magnetization augmentation part 2.0421505 magnetization Broyden mixing: rms(total) = 0.73608E-02 rms(broyden)= 0.73570E-02 rms(prec ) = 0.13357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7039 3.8067 2.3365 2.3365 0.9287 1.1219 1.1219 0.9894 0.9894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3092.97582142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67275813 PAW double counting = 5529.37742931 -5467.81138691 entropy T*S EENTRO = 0.01172420 eigenvalues EBANDS = -569.25956532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20962923 eV energy without entropy = -89.22135343 energy(sigma->0) = -89.21353730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2617760E-02 (-0.8517774E-04) number of electron 49.9999982 magnetization augmentation part 2.0414970 magnetization Broyden mixing: rms(total) = 0.55296E-02 rms(broyden)= 0.55287E-02 rms(prec ) = 0.90575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7786 4.6633 2.4980 2.4090 1.1977 1.1977 0.9078 1.0329 1.0506 1.0506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.03519464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70370431 PAW double counting = 5536.91635417 -5475.35062568 entropy T*S EENTRO = 0.01172023 eigenvalues EBANDS = -568.23343816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21224699 eV energy without entropy = -89.22396722 energy(sigma->0) = -89.21615373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2997490E-02 (-0.1016111E-03) number of electron 49.9999982 magnetization augmentation part 2.0417340 magnetization Broyden mixing: rms(total) = 0.36112E-02 rms(broyden)= 0.36081E-02 rms(prec ) = 0.55590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7903 5.4420 2.6300 2.1971 1.4532 1.0496 1.0496 1.1369 1.1369 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.25954451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69627536 PAW double counting = 5532.24869815 -5470.68356396 entropy T*S EENTRO = 0.01171250 eigenvalues EBANDS = -568.00405482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21524448 eV energy without entropy = -89.22695699 energy(sigma->0) = -89.21914865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1036256E-02 (-0.1291388E-04) number of electron 49.9999982 magnetization augmentation part 2.0420903 magnetization Broyden mixing: rms(total) = 0.24508E-02 rms(broyden)= 0.24505E-02 rms(prec ) = 0.38127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8955 6.1735 2.8422 2.3729 1.9366 0.9284 1.0735 1.0735 1.1450 1.1450 1.0798 1.0798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.19887793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68755862 PAW double counting = 5531.17597138 -5469.60980899 entropy T*S EENTRO = 0.01171457 eigenvalues EBANDS = -568.05807117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21628074 eV energy without entropy = -89.22799530 energy(sigma->0) = -89.22018559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1115763E-02 (-0.2074029E-04) number of electron 49.9999982 magnetization augmentation part 2.0422986 magnetization Broyden mixing: rms(total) = 0.10748E-02 rms(broyden)= 0.10729E-02 rms(prec ) = 0.17976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9213 6.5646 3.0779 2.2906 2.2906 1.5503 1.0571 1.0571 1.1280 1.1280 1.0012 1.0012 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.23463601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68493454 PAW double counting = 5532.90796009 -5471.34204769 entropy T*S EENTRO = 0.01171682 eigenvalues EBANDS = -568.02055705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21739650 eV energy without entropy = -89.22911333 energy(sigma->0) = -89.22130211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4693856E-03 (-0.4527660E-05) number of electron 49.9999982 magnetization augmentation part 2.0421265 magnetization Broyden mixing: rms(total) = 0.66245E-03 rms(broyden)= 0.66217E-03 rms(prec ) = 0.10050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 7.1542 3.6082 2.5704 2.2010 1.0665 1.0665 1.4172 0.9338 0.9489 1.1211 1.1211 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.22591346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68439559 PAW double counting = 5533.77742066 -5472.21204937 entropy T*S EENTRO = 0.01171646 eigenvalues EBANDS = -568.02866855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21786589 eV energy without entropy = -89.22958235 energy(sigma->0) = -89.22177137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1341161E-03 (-0.1152627E-05) number of electron 49.9999982 magnetization augmentation part 2.0421163 magnetization Broyden mixing: rms(total) = 0.37263E-03 rms(broyden)= 0.37249E-03 rms(prec ) = 0.57059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9767 7.2492 3.9398 2.5891 2.0726 1.7185 1.7185 1.0669 1.0669 1.1402 1.1402 0.9266 0.9787 0.9787 1.0875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.22763365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68423061 PAW double counting = 5533.96588074 -5472.40037123 entropy T*S EENTRO = 0.01171544 eigenvalues EBANDS = -568.02705470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21800000 eV energy without entropy = -89.22971544 energy(sigma->0) = -89.22190515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.1031319E-03 (-0.1932151E-05) number of electron 49.9999982 magnetization augmentation part 2.0421699 magnetization Broyden mixing: rms(total) = 0.52572E-03 rms(broyden)= 0.52541E-03 rms(prec ) = 0.68815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 7.5376 4.5300 2.6396 2.6396 1.9862 1.4589 1.0678 1.0678 0.9081 0.9732 0.9732 1.1068 1.1068 1.0226 1.0226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.21378889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68386261 PAW double counting = 5533.54288641 -5471.97724300 entropy T*S EENTRO = 0.01171440 eigenvalues EBANDS = -568.04076745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21810313 eV energy without entropy = -89.22981754 energy(sigma->0) = -89.22200794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2475997E-04 (-0.3359561E-06) number of electron 49.9999982 magnetization augmentation part 2.0421221 magnetization Broyden mixing: rms(total) = 0.34168E-03 rms(broyden)= 0.34165E-03 rms(prec ) = 0.44036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9814 7.6822 4.6736 2.8369 2.5342 2.0134 1.4773 1.1439 1.1439 1.0529 1.0529 1.1124 1.1124 0.9270 0.9270 1.0060 1.0060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.21671285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68410117 PAW double counting = 5533.62698136 -5472.06146530 entropy T*S EENTRO = 0.01171513 eigenvalues EBANDS = -568.03798019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21812789 eV energy without entropy = -89.22984303 energy(sigma->0) = -89.22203294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.6918328E-05 (-0.4036730E-06) number of electron 49.9999982 magnetization augmentation part 2.0421221 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1130.14008159 -Hartree energ DENC = -3094.22183667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68434913 PAW double counting = 5533.68412986 -5472.11870964 entropy T*S EENTRO = 0.01171571 eigenvalues EBANDS = -568.03301599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21813481 eV energy without entropy = -89.22985052 energy(sigma->0) = -89.22204005 -------------------------------------------------------------------------------------------------------- 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 -79.5161 2 -79.0410 3 -80.0875 4 -80.9332 5 -93.2093 6 -92.8230 7 -93.6897 8 -92.7645 9 -39.7941 10 -39.7603 11 -39.3217 12 -39.3174 13 -40.1880 14 -40.1793 15 -38.5585 16 -38.9468 17 -39.2893 18 -44.5589 E-fermi : -4.9949 XC(G=0): -2.5942 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3420 2.00000 2 -24.2680 2.00000 3 -23.6081 2.00000 4 -22.9016 2.00000 5 -14.3750 2.00000 6 -13.3673 2.00000 7 -13.0280 2.00000 8 -11.9071 2.00000 9 -10.7097 2.00000 10 -10.2879 2.00000 11 -9.7241 2.00000 12 -9.3232 2.00000 13 -9.2230 2.00000 14 -8.7591 2.00000 15 -8.6471 2.00000 16 -8.3341 2.00000 17 -8.1935 2.00000 18 -7.5896 2.00000 19 -7.3197 2.00000 20 -7.0591 2.00000 21 -6.6742 2.00000 22 -6.4477 2.00000 23 -6.1689 2.00000 24 -5.5864 2.00024 25 -5.1588 1.98970 26 -0.1013 -0.00000 27 0.0133 -0.00000 28 0.1374 -0.00000 29 0.6533 0.00000 30 0.9173 0.00000 31 1.1756 0.00000 32 1.3036 0.00000 33 1.4175 0.00000 34 1.5482 0.00000 35 1.6645 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.3426 2.00000 2 -24.2684 2.00000 3 -23.6086 2.00000 4 -22.9021 2.00000 5 -14.3752 2.00000 6 -13.3678 2.00000 7 -13.0282 2.00000 8 -11.9079 2.00000 9 -10.7095 2.00000 10 -10.2878 2.00000 11 -9.7250 2.00000 12 -9.3234 2.00000 13 -9.2250 2.00000 14 -8.7581 2.00000 15 -8.6477 2.00000 16 -8.3348 2.00000 17 -8.1942 2.00000 18 -7.5901 2.00000 19 -7.3204 2.00000 20 -7.0606 2.00000 21 -6.6745 2.00000 22 -6.4500 2.00000 23 -6.1700 2.00000 24 -5.5874 2.00023 25 -5.1596 1.99165 26 -0.0721 -0.00000 27 0.1036 -0.00000 28 0.2284 -0.00000 29 0.6225 0.00000 30 0.7583 0.00000 31 1.0242 0.00000 32 1.2075 0.00000 33 1.3780 0.00000 34 1.5662 0.00000 35 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2181348129 eV energy without entropy= -89.2298505236 energy(sigma->0) = -89.22204005 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.972 0.005 4.215 2 1.233 2.971 0.004 4.207 3 1.236 2.974 0.005 4.216 4 1.252 2.947 0.010 4.209 5 0.674 0.960 0.306 1.941 6 0.668 0.950 0.309 1.926 7 0.679 0.958 0.289 1.926 8 0.660 0.892 0.217 1.769 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.146 0.006 0.000 0.152 -------------------------------------------------- tot 9.15 15.64 1.15 25.93 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.357 User time (sec): 157.525 System time (sec): 0.832 Elapsed time (sec): 158.541 Maximum memory used (kb): 893284. Average memory used (kb): N/A Minor page faults: 172155 Major page faults: 0 Voluntary context switches: 2122