vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:30:40 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 0.468 0.228 0.483- 5 1.65 6 1.65 2 0.521 0.479 0.402- 6 1.64 8 1.66 3 0.328 0.365 0.671- 7 1.63 5 1.65 4 0.339 0.609 0.577- 18 0.97 7 1.66 5 0.331 0.233 0.574- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.587 0.334 0.438- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.278 0.518 0.701- 14 1.49 13 1.49 3 1.63 4 1.66 8 0.523 0.645 0.405- 16 1.47 17 1.49 15 1.51 2 1.66 9 0.331 0.116 0.665- 5 1.48 10 0.213 0.234 0.482- 5 1.49 11 0.653 0.275 0.318- 6 1.49 12 0.684 0.350 0.551- 6 1.50 13 0.129 0.528 0.702- 7 1.49 14 0.338 0.563 0.829- 7 1.49 15 0.396 0.726 0.394- 8 1.51 16 0.582 0.684 0.276- 8 1.47 17 0.603 0.693 0.520- 8 1.49 18 0.307 0.693 0.543- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467707600 0.227886480 0.482871040 0.520593360 0.478824380 0.402020060 0.327962830 0.365422100 0.671295830 0.339254750 0.608894930 0.576796630 0.330541390 0.232977430 0.573573480 0.586531280 0.333525670 0.438105850 0.277988790 0.518007280 0.701233600 0.523188910 0.645106600 0.404634870 0.330678450 0.116351490 0.665076540 0.212822310 0.233762440 0.481500880 0.652611500 0.274887030 0.317901350 0.684316040 0.349554300 0.550639690 0.129447110 0.528064610 0.701972990 0.338282570 0.563207410 0.829220340 0.395986920 0.725761730 0.394397840 0.582441590 0.683562310 0.276236470 0.602836660 0.693336720 0.520478430 0.306894060 0.693385040 0.543102130 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) 0.46770760 0.22788648 0.48287104 0.52059336 0.47882438 0.40202006 0.32796283 0.36542210 0.67129583 0.33925475 0.60889493 0.57679663 0.33054139 0.23297743 0.57357348 0.58653128 0.33352567 0.43810585 0.27798879 0.51800728 0.70123360 0.52318891 0.64510660 0.40463487 0.33067845 0.11635149 0.66507654 0.21282231 0.23376244 0.48150088 0.65261150 0.27488703 0.31790135 0.68431604 0.34955430 0.55063969 0.12944711 0.52806461 0.70197299 0.33828257 0.56320741 0.82922034 0.39598692 0.72576173 0.39439784 0.58244159 0.68356231 0.27623647 0.60283666 0.69333672 0.52047843 0.30689406 0.69338504 0.54310213 position of ions in cartesian coordinates (Angst): 4.67707600 2.27886480 4.82871040 5.20593360 4.78824380 4.02020060 3.27962830 3.65422100 6.71295830 3.39254750 6.08894930 5.76796630 3.30541390 2.32977430 5.73573480 5.86531280 3.33525670 4.38105850 2.77988790 5.18007280 7.01233600 5.23188910 6.45106600 4.04634870 3.30678450 1.16351490 6.65076540 2.12822310 2.33762440 4.81500880 6.52611500 2.74887030 3.17901350 6.84316040 3.49554300 5.50639690 1.29447110 5.28064610 7.01972990 3.38282570 5.63207410 8.29220340 3.95986920 7.25761730 3.94397840 5.82441590 6.83562310 2.76236470 6.02836660 6.93336720 5.20478430 3.06894060 6.93385040 5.43102130 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1346 Maximum index for augmentation-charges 4063 (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) : 0.3707317E+03 (-0.1431399E+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 = 1054.38030595 -Hartree energ DENC = -2847.26971315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26405171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01218772 eigenvalues EBANDS = -269.35557182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.73170296 eV energy without entropy = 370.74389068 energy(sigma->0) = 370.73576553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3665034E+03 (-0.3538731E+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 = 1054.38030595 -Hartree energ DENC = -2847.26971315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26405171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00316027 eigenvalues EBANDS = -635.87436433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.22825844 eV energy without entropy = 4.22509818 energy(sigma->0) = 4.22720502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9945564E+02 (-0.9913097E+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 = 1054.38030595 -Hartree energ DENC = -2847.26971315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26405171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02828752 eigenvalues EBANDS = -735.35513563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.22738561 eV energy without entropy = -95.25567313 energy(sigma->0) = -95.23681478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4485611E+01 (-0.4475498E+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 = 1054.38030595 -Hartree energ DENC = -2847.26971315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26405171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03846845 eigenvalues EBANDS = -739.85092710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.71299614 eV energy without entropy = -99.75146459 energy(sigma->0) = -99.72581896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8810791E-01 (-0.8806216E-01) number of electron 50.0000102 magnetization augmentation part 2.6726005 magnetization Broyden mixing: rms(total) = 0.22146E+01 rms(broyden)= 0.22135E+01 rms(prec ) = 0.27224E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -2847.26971315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26405171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03814241 eigenvalues EBANDS = -739.93870896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.80110405 eV energy without entropy = -99.83924646 energy(sigma->0) = -99.81381819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8488131E+01 (-0.2998441E+01) number of electron 50.0000083 magnetization augmentation part 2.1192655 magnetization Broyden mixing: rms(total) = 0.11573E+01 rms(broyden)= 0.11569E+01 rms(prec ) = 0.12932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 1.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -2949.47412331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89480689 PAW double counting = 3093.96313842 -3032.36540000 entropy T*S EENTRO = 0.02770238 eigenvalues EBANDS = -634.37455468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31297316 eV energy without entropy = -91.34067555 energy(sigma->0) = -91.32220729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8455513E+00 (-0.1757249E+00) number of electron 50.0000080 magnetization augmentation part 2.0304220 magnetization Broyden mixing: rms(total) = 0.47936E+00 rms(broyden)= 0.47929E+00 rms(prec ) = 0.58835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 1.1299 1.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -2976.34361475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99346770 PAW double counting = 4707.73647925 -4646.26493684 entropy T*S EENTRO = 0.02636812 eigenvalues EBANDS = -608.63064245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46742182 eV energy without entropy = -90.49378994 energy(sigma->0) = -90.47621120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3979906E+00 (-0.5553804E-01) number of electron 50.0000081 magnetization augmentation part 2.0522455 magnetization Broyden mixing: rms(total) = 0.16544E+00 rms(broyden)= 0.16543E+00 rms(prec ) = 0.23071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.1807 1.1079 1.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -2991.82914419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.23114664 PAW double counting = 5413.95577468 -5352.48888635 entropy T*S EENTRO = 0.02413262 eigenvalues EBANDS = -593.97791181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06943126 eV energy without entropy = -90.09356389 energy(sigma->0) = -90.07747547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9530009E-01 (-0.1365385E-01) number of electron 50.0000081 magnetization augmentation part 2.0557273 magnetization Broyden mixing: rms(total) = 0.44423E-01 rms(broyden)= 0.44398E-01 rms(prec ) = 0.92482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 2.3809 1.1082 1.1082 1.4823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3008.11073620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23661865 PAW double counting = 5694.36439875 -5632.95080297 entropy T*S EENTRO = 0.01895820 eigenvalues EBANDS = -578.54802475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97413117 eV energy without entropy = -89.99308937 energy(sigma->0) = -89.98045057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1026263E-01 (-0.5612023E-02) number of electron 50.0000081 magnetization augmentation part 2.0442419 magnetization Broyden mixing: rms(total) = 0.34758E-01 rms(broyden)= 0.34742E-01 rms(prec ) = 0.60238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5873 2.3336 2.3336 0.9484 1.1604 1.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3017.65389892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62432691 PAW double counting = 5725.55042442 -5664.15141146 entropy T*S EENTRO = 0.01556127 eigenvalues EBANDS = -569.36432792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96386855 eV energy without entropy = -89.97942982 energy(sigma->0) = -89.96905564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3870506E-02 (-0.1454559E-02) number of electron 50.0000081 magnetization augmentation part 2.0510315 magnetization Broyden mixing: rms(total) = 0.14767E-01 rms(broyden)= 0.14761E-01 rms(prec ) = 0.34004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 2.6082 2.1800 0.9546 1.2713 1.1690 1.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3018.70284169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53357898 PAW double counting = 5652.82182030 -5591.37441236 entropy T*S EENTRO = 0.01551423 eigenvalues EBANDS = -568.27685565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96773905 eV energy without entropy = -89.98325328 energy(sigma->0) = -89.97291046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1487515E-02 (-0.4106672E-03) number of electron 50.0000081 magnetization augmentation part 2.0512316 magnetization Broyden mixing: rms(total) = 0.13164E-01 rms(broyden)= 0.13161E-01 rms(prec ) = 0.24486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5921 2.7189 2.7189 0.9369 1.2222 1.2222 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3021.64013956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63817373 PAW double counting = 5666.50342097 -5605.05319262 entropy T*S EENTRO = 0.01512028 eigenvalues EBANDS = -565.44806651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96922657 eV energy without entropy = -89.98434684 energy(sigma->0) = -89.97426666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.4011334E-02 (-0.3102592E-03) number of electron 50.0000081 magnetization augmentation part 2.0482056 magnetization Broyden mixing: rms(total) = 0.75959E-02 rms(broyden)= 0.75923E-02 rms(prec ) = 0.14469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7455 3.9519 2.5065 2.2655 0.9443 1.0934 1.0934 1.0544 1.0544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3023.22482439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65384698 PAW double counting = 5661.23899129 -5599.78667588 entropy T*S EENTRO = 0.01447670 eigenvalues EBANDS = -563.88450976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97323790 eV energy without entropy = -89.98771460 energy(sigma->0) = -89.97806347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3343237E-02 (-0.1194458E-03) number of electron 50.0000081 magnetization augmentation part 2.0480505 magnetization Broyden mixing: rms(total) = 0.63870E-02 rms(broyden)= 0.63855E-02 rms(prec ) = 0.96109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7229 4.5139 2.5234 2.2955 1.1668 1.1668 1.0662 0.9093 0.9322 0.9322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.45487220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68185481 PAW double counting = 5669.91395141 -5608.45884410 entropy T*S EENTRO = 0.01441798 eigenvalues EBANDS = -562.68854618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97658114 eV energy without entropy = -89.99099911 energy(sigma->0) = -89.98138713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.1972454E-02 (-0.3896554E-04) number of electron 50.0000081 magnetization augmentation part 2.0481664 magnetization Broyden mixing: rms(total) = 0.29083E-02 rms(broyden)= 0.29072E-02 rms(prec ) = 0.53672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8094 5.5117 2.6801 2.1709 1.4802 1.0746 1.0746 1.1441 1.1441 0.9335 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.65611172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68036813 PAW double counting = 5665.86580763 -5604.41207500 entropy T*S EENTRO = 0.01452411 eigenvalues EBANDS = -562.48652389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97855359 eV energy without entropy = -89.99307770 energy(sigma->0) = -89.98339496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1793949E-02 (-0.3719224E-04) number of electron 50.0000081 magnetization augmentation part 2.0491408 magnetization Broyden mixing: rms(total) = 0.26196E-02 rms(broyden)= 0.26177E-02 rms(prec ) = 0.39350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8939 6.1162 3.0485 2.5007 1.8954 1.0201 1.0201 1.1442 1.1442 1.1049 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.60514040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66743279 PAW double counting = 5663.09698412 -5601.64177949 entropy T*S EENTRO = 0.01459528 eigenvalues EBANDS = -562.52789699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98034754 eV energy without entropy = -89.99494282 energy(sigma->0) = -89.98521264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.9969571E-03 (-0.8461046E-05) number of electron 50.0000081 magnetization augmentation part 2.0492455 magnetization Broyden mixing: rms(total) = 0.22842E-02 rms(broyden)= 0.22841E-02 rms(prec ) = 0.29327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9449 6.6657 3.2632 2.4733 2.3012 1.0959 1.0959 1.3809 1.1324 1.1324 0.9596 0.9596 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.65211436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66629725 PAW double counting = 5664.10486607 -5602.65032652 entropy T*S EENTRO = 0.01458280 eigenvalues EBANDS = -562.48010689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98134450 eV energy without entropy = -89.99592730 energy(sigma->0) = -89.98620543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4152893E-03 (-0.1249376E-04) number of electron 50.0000081 magnetization augmentation part 2.0489644 magnetization Broyden mixing: rms(total) = 0.95554E-03 rms(broyden)= 0.95396E-03 rms(prec ) = 0.12577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9393 7.0456 3.7488 2.4832 2.3254 1.4623 1.0979 1.0979 1.0718 1.0718 1.0016 1.0016 0.9017 0.9017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.63409453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66488397 PAW double counting = 5665.65627088 -5604.20190332 entropy T*S EENTRO = 0.01452588 eigenvalues EBANDS = -562.49689982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98175979 eV energy without entropy = -89.99628567 energy(sigma->0) = -89.98660175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.8037718E-04 (-0.9518152E-06) number of electron 50.0000081 magnetization augmentation part 2.0489133 magnetization Broyden mixing: rms(total) = 0.66337E-03 rms(broyden)= 0.66327E-03 rms(prec ) = 0.87011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9710 7.4886 3.9043 2.5875 2.2937 1.6849 1.1576 1.1576 1.1663 1.1663 1.0829 1.0829 1.0337 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.63470859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66488291 PAW double counting = 5666.09967172 -5604.64543340 entropy T*S EENTRO = 0.01454041 eigenvalues EBANDS = -562.49625037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98184016 eV energy without entropy = -89.99638058 energy(sigma->0) = -89.98668697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.8193349E-04 (-0.1587901E-05) number of electron 50.0000081 magnetization augmentation part 2.0487881 magnetization Broyden mixing: rms(total) = 0.35493E-03 rms(broyden)= 0.35443E-03 rms(prec ) = 0.47439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9879 7.6639 4.4750 2.6667 2.3788 2.1562 1.1166 1.1166 1.3452 1.1082 1.1082 0.9684 0.9684 0.9067 0.9199 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.64503948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66582304 PAW double counting = 5666.61215560 -5605.15807440 entropy T*S EENTRO = 0.01455378 eigenvalues EBANDS = -562.48679778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98192210 eV energy without entropy = -89.99647588 energy(sigma->0) = -89.98677336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3294641E-04 (-0.4207233E-06) number of electron 50.0000081 magnetization augmentation part 2.0488035 magnetization Broyden mixing: rms(total) = 0.30294E-03 rms(broyden)= 0.30290E-03 rms(prec ) = 0.37537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9830 7.7836 4.7239 2.7528 2.6209 2.0793 1.1492 1.1492 1.4945 1.0621 1.0621 1.1169 1.1169 0.9110 0.9110 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.63803810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66558598 PAW double counting = 5666.46761538 -5605.01343678 entropy T*S EENTRO = 0.01455414 eigenvalues EBANDS = -562.49369281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98195504 eV energy without entropy = -89.99650918 energy(sigma->0) = -89.98680642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1323142E-04 (-0.2522583E-06) number of electron 50.0000081 magnetization augmentation part 2.0488546 magnetization Broyden mixing: rms(total) = 0.13201E-03 rms(broyden)= 0.13188E-03 rms(prec ) = 0.16193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9609 7.8127 4.7995 2.8983 2.5342 1.8658 1.8658 1.1011 1.1011 1.0442 1.0442 1.1788 1.1788 1.1047 0.9892 0.9892 0.9134 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.62921997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66512771 PAW double counting = 5666.07425246 -5604.61993801 entropy T*S EENTRO = 0.01455121 eigenvalues EBANDS = -562.50219882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98196828 eV energy without entropy = -89.99651948 energy(sigma->0) = -89.98681868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4483232E-05 (-0.1280850E-06) number of electron 50.0000081 magnetization augmentation part 2.0488546 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1054.38030595 -Hartree energ DENC = -3024.62552076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66490353 PAW double counting = 5665.79430658 -5604.33990941 entropy T*S EENTRO = 0.01454855 eigenvalues EBANDS = -562.50575840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98197276 eV energy without entropy = -89.99652131 energy(sigma->0) = -89.98682228 -------------------------------------------------------------------------------------------------------- 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 -79.5862 2 -79.4450 3 -79.7757 4 -79.9228 5 -93.1366 6 -93.0068 7 -93.1903 8 -92.5829 9 -39.6671 10 -39.6708 11 -39.5257 12 -39.4826 13 -39.8196 14 -39.7288 15 -39.5151 16 -39.1995 17 -39.5351 18 -44.2474 E-fermi : -5.6017 XC(G=0): -2.6168 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4602 2.00000 2 -23.9819 2.00000 3 -23.6337 2.00000 4 -23.2236 2.00000 5 -14.1859 2.00000 6 -13.3726 2.00000 7 -12.8048 2.00000 8 -11.5267 2.00000 9 -10.4880 2.00000 10 -10.0923 2.00000 11 -9.4117 2.00000 12 -9.2932 2.00000 13 -8.8980 2.00000 14 -8.8526 2.00000 15 -8.3060 2.00000 16 -8.1817 2.00000 17 -7.9344 2.00000 18 -7.2916 2.00000 19 -7.2433 2.00000 20 -6.9648 2.00000 21 -6.8539 2.00000 22 -6.2478 2.00005 23 -6.1969 2.00021 24 -6.0305 2.00976 25 -5.7660 1.99076 26 -0.0130 0.00000 27 0.2570 0.00000 28 0.3721 0.00000 29 0.6560 0.00000 30 0.8703 0.00000 31 1.1965 0.00000 32 1.3164 0.00000 33 1.5165 0.00000 34 1.6051 0.00000 35 1.7065 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4606 2.00000 2 -23.9825 2.00000 3 -23.6341 2.00000 4 -23.2241 2.00000 5 -14.1861 2.00000 6 -13.3730 2.00000 7 -12.8051 2.00000 8 -11.5274 2.00000 9 -10.4867 2.00000 10 -10.0934 2.00000 11 -9.4136 2.00000 12 -9.2934 2.00000 13 -8.8975 2.00000 14 -8.8525 2.00000 15 -8.3064 2.00000 16 -8.1825 2.00000 17 -7.9354 2.00000 18 -7.2922 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-.253E+02 0.337E+02 0.158E+02 -.211E-02 0.951E-03 -.179E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67708 2.27886 4.82871 -0.005307 0.152684 0.076794 5.20593 4.78824 4.02020 -0.133826 0.312796 -0.088574 3.27963 3.65422 6.71296 -0.063603 -0.025853 0.057574 3.39255 6.08895 5.76797 -0.025579 -0.335713 0.461764 3.30541 2.32977 5.73573 0.015865 0.003212 0.005150 5.86531 3.33526 4.38106 0.040366 0.028273 0.023096 2.77989 5.18007 7.01234 0.063680 0.170648 -0.134313 5.23189 6.45107 4.04635 -0.107609 -0.119792 -0.081923 3.30678 1.16351 6.65077 -0.023862 -0.134600 -0.049878 2.12822 2.33762 4.81501 0.041943 0.008762 0.081376 6.52611 2.74887 3.17901 -0.065672 0.053294 0.054994 6.84316 3.49554 5.50640 -0.093939 -0.009241 -0.084150 1.29447 5.28065 7.01973 -0.052345 -0.038116 0.046421 3.38283 5.63207 8.29220 -0.040650 -0.088513 0.070649 3.95987 7.25762 3.94398 0.141734 -0.202602 -0.182829 5.82442 6.83562 2.76236 0.562714 0.075959 -0.399949 6.02837 6.93337 5.20478 0.050408 0.048732 -0.005512 3.06894 6.93385 5.43102 -0.304319 0.100072 0.149309 ----------------------------------------------------------------------------------- total drift: 0.012986 0.022002 -0.009362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.9819727591 eV energy without entropy= -89.9965213132 energy(sigma->0) = -89.98682228 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.964 0.006 4.209 2 1.231 2.974 0.004 4.210 3 1.234 2.980 0.005 4.219 4 1.243 2.967 0.009 4.219 5 0.672 0.954 0.304 1.931 6 0.669 0.952 0.305 1.926 7 0.674 0.962 0.301 1.937 8 0.680 0.961 0.208 1.849 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 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 0.153 0.001 0.000 0.153 16 0.156 0.001 0.000 0.156 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.294 User time (sec): 159.478 System time (sec): 0.816 Elapsed time (sec): 160.494 Maximum memory used (kb): 885392. Average memory used (kb): N/A Minor page faults: 170229 Major page faults: 0 Voluntary context switches: 4672