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 04:16:47 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 0.472 0.217 0.494- 5 1.64 6 1.64 2 0.567 0.452 0.401- 6 1.64 8 1.65 3 0.323 0.350 0.678- 7 1.64 5 1.65 4 0.374 0.579 0.543- 7 1.64 8 1.65 5 0.334 0.216 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.606 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.336 0.097 0.672- 5 1.49 10 0.218 0.213 0.489- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.540 0.659- 7 1.49 14 0.355 0.569 0.799- 7 1.49 15 0.319 0.902 0.425- 18 0.74 16 0.474 0.677 0.332- 8 1.48 17 0.615 0.665 0.534- 8 1.49 18 0.290 0.856 0.475- 15 0.74 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) 0.471799990 0.216984090 0.493934290 0.567155170 0.452242070 0.400532190 0.323388450 0.349677130 0.678168130 0.373978820 0.578606680 0.542537600 0.333975560 0.215517500 0.582654180 0.605618430 0.298668920 0.444530900 0.299147780 0.512114790 0.672812960 0.510042890 0.597864170 0.451764980 0.335946790 0.096821340 0.671918190 0.218403090 0.213001240 0.488666660 0.659436320 0.229083820 0.325064710 0.704477150 0.302548450 0.556224210 0.153816160 0.540431560 0.658703930 0.355056080 0.568531300 0.798688800 0.319276790 0.902060040 0.424680700 0.473870440 0.677259810 0.331640940 0.614573950 0.665099890 0.533925910 0.290122240 0.856005100 0.474608450 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) 0.47179999 0.21698409 0.49393429 0.56715517 0.45224207 0.40053219 0.32338845 0.34967713 0.67816813 0.37397882 0.57860668 0.54253760 0.33397556 0.21551750 0.58265418 0.60561843 0.29866892 0.44453090 0.29914778 0.51211479 0.67281296 0.51004289 0.59786417 0.45176498 0.33594679 0.09682134 0.67191819 0.21840309 0.21300124 0.48866666 0.65943632 0.22908382 0.32506471 0.70447715 0.30254845 0.55622421 0.15381616 0.54043156 0.65870393 0.35505608 0.56853130 0.79868880 0.31927679 0.90206004 0.42468070 0.47387044 0.67725981 0.33164094 0.61457395 0.66509989 0.53392591 0.29012224 0.85600510 0.47460845 position of ions in cartesian coordinates (Angst): 4.71799990 2.16984090 4.93934290 5.67155170 4.52242070 4.00532190 3.23388450 3.49677130 6.78168130 3.73978820 5.78606680 5.42537600 3.33975560 2.15517500 5.82654180 6.05618430 2.98668920 4.44530900 2.99147780 5.12114790 6.72812960 5.10042890 5.97864170 4.51764980 3.35946790 0.96821340 6.71918190 2.18403090 2.13001240 4.88666660 6.59436320 2.29083820 3.25064710 7.04477150 3.02548450 5.56224210 1.53816160 5.40431560 6.58703930 3.55056080 5.68531300 7.98688800 3.19276790 9.02060040 4.24680700 4.73870440 6.77259810 3.31640940 6.14573950 6.65099890 5.33925910 2.90122240 8.56005100 4.74608450 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1339 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 : 624 total energy-change (2. order) : 0.3741515E+03 (-0.1428204E+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 = 1069.01828290 -Hartree energ DENC = -2860.42820363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05599380 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01926318 eigenvalues EBANDS = -267.23862517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.15152907 eV energy without entropy = 374.13226589 energy(sigma->0) = 374.14510801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708980E+03 (-0.3581295E+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 = 1069.01828290 -Hartree energ DENC = -2860.42820363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05599380 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145498 eigenvalues EBANDS = -638.11886365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25348238 eV energy without entropy = 3.25202741 energy(sigma->0) = 3.25299739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1000729E+03 (-0.9974463E+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 = 1069.01828290 -Hartree energ DENC = -2860.42820363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05599380 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01464959 eigenvalues EBANDS = -738.20491635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.81937570 eV energy without entropy = -96.83402529 energy(sigma->0) = -96.82425889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4456114E+01 (-0.4445727E+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 = 1069.01828290 -Hartree energ DENC = -2860.42820363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05599380 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01850683 eigenvalues EBANDS = -742.66488712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27548923 eV energy without entropy = -101.29399605 energy(sigma->0) = -101.28165817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8647793E-01 (-0.8643808E-01) number of electron 49.9999987 magnetization augmentation part 2.7012595 magnetization Broyden mixing: rms(total) = 0.22705E+01 rms(broyden)= 0.22696E+01 rms(prec ) = 0.27745E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -2860.42820363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05599380 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01812231 eigenvalues EBANDS = -742.75098052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36196716 eV energy without entropy = -101.38008946 energy(sigma->0) = -101.36800792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8680343E+01 (-0.3099378E+01) number of electron 49.9999987 magnetization augmentation part 2.1318290 magnetization Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01 rms(prec ) = 0.13243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 1.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -2962.45238661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90296744 PAW double counting = 3154.37963932 -3092.77116778 entropy T*S EENTRO = 0.01803305 eigenvalues EBANDS = -637.41214407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68162454 eV energy without entropy = -92.69965759 energy(sigma->0) = -92.68763556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8743817E+00 (-0.1720223E+00) number of electron 49.9999987 magnetization augmentation part 2.0464502 magnetization Broyden mixing: rms(total) = 0.47940E+00 rms(broyden)= 0.47933E+00 rms(prec ) = 0.58330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 1.1101 1.4406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -2988.75674678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08528155 PAW double counting = 4867.56624507 -4806.08127826 entropy T*S EENTRO = 0.01581489 eigenvalues EBANDS = -612.28999342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80724286 eV energy without entropy = -91.82305775 energy(sigma->0) = -91.81251449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3768341E+00 (-0.5411579E-01) number of electron 49.9999988 magnetization augmentation part 2.0647537 magnetization Broyden mixing: rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00 rms(prec ) = 0.22215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1963 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3004.43958218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39524272 PAW double counting = 5634.65612855 -5573.18426824 entropy T*S EENTRO = 0.01442263 eigenvalues EBANDS = -597.52578635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43040877 eV energy without entropy = -91.44483140 energy(sigma->0) = -91.43521631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8160034E-01 (-0.1325719E-01) number of electron 49.9999988 magnetization augmentation part 2.0672156 magnetization Broyden mixing: rms(total) = 0.42474E-01 rms(broyden)= 0.42453E-01 rms(prec ) = 0.85259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5831 2.4362 1.0965 1.0965 1.7032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3020.17133888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39989490 PAW double counting = 5936.26318990 -5874.84361868 entropy T*S EENTRO = 0.01440254 eigenvalues EBANDS = -582.66477231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34880843 eV energy without entropy = -91.36321097 energy(sigma->0) = -91.35360927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8191786E-02 (-0.4519465E-02) number of electron 49.9999988 magnetization augmentation part 2.0565056 magnetization Broyden mixing: rms(total) = 0.30167E-01 rms(broyden)= 0.30155E-01 rms(prec ) = 0.52950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 2.4771 2.4771 0.9508 1.1633 1.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3030.06570311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78710598 PAW double counting = 5947.10981273 -5885.70563437 entropy T*S EENTRO = 0.01480283 eigenvalues EBANDS = -573.13443480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34061664 eV energy without entropy = -91.35541946 energy(sigma->0) = -91.34555091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4419649E-02 (-0.1263585E-02) number of electron 49.9999988 magnetization augmentation part 2.0636822 magnetization Broyden mixing: rms(total) = 0.13674E-01 rms(broyden)= 0.13666E-01 rms(prec ) = 0.29447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6522 2.7899 1.9787 1.8686 0.9509 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3031.21481175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69459179 PAW double counting = 5869.09156554 -5807.64065908 entropy T*S EENTRO = 0.01473158 eigenvalues EBANDS = -571.94388847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34503629 eV energy without entropy = -91.35976787 energy(sigma->0) = -91.34994682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3028073E-02 (-0.2814383E-03) number of electron 49.9999988 magnetization augmentation part 2.0642190 magnetization Broyden mixing: rms(total) = 0.11193E-01 rms(broyden)= 0.11192E-01 rms(prec ) = 0.19432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7887 3.6463 2.5479 2.0313 0.9708 1.0169 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3034.18746252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79133316 PAW double counting = 5884.14610023 -5822.69198600 entropy T*S EENTRO = 0.01469500 eigenvalues EBANDS = -569.07417834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34806436 eV energy without entropy = -91.36275936 energy(sigma->0) = -91.35296269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3711765E-02 (-0.1680377E-03) number of electron 49.9999988 magnetization augmentation part 2.0615298 magnetization Broyden mixing: rms(total) = 0.43324E-02 rms(broyden)= 0.43286E-02 rms(prec ) = 0.87063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8498 4.3183 2.5481 2.1398 1.4729 0.9527 1.0372 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3035.91426070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81189455 PAW double counting = 5886.52481587 -5825.07229926 entropy T*S EENTRO = 0.01474309 eigenvalues EBANDS = -567.37010377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35177613 eV energy without entropy = -91.36651921 energy(sigma->0) = -91.35669049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3324361E-02 (-0.5999283E-04) number of electron 49.9999988 magnetization augmentation part 2.0615984 magnetization Broyden mixing: rms(total) = 0.30838E-02 rms(broyden)= 0.30818E-02 rms(prec ) = 0.52622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9161 5.4577 2.6379 2.3792 1.5597 0.9145 1.0611 1.0611 1.0870 1.0870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.41966126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81270501 PAW double counting = 5890.77057261 -5829.31812375 entropy T*S EENTRO = 0.01477613 eigenvalues EBANDS = -566.86880333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35510049 eV energy without entropy = -91.36987662 energy(sigma->0) = -91.36002586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1367737E-02 (-0.1428798E-04) number of electron 49.9999988 magnetization augmentation part 2.0610364 magnetization Broyden mixing: rms(total) = 0.31825E-02 rms(broyden)= 0.31821E-02 rms(prec ) = 0.45370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9638 6.0253 2.7432 2.1862 2.0027 1.2385 1.2385 0.9595 0.9595 1.1423 1.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.65910132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81940950 PAW double counting = 5893.27057904 -5831.82028261 entropy T*S EENTRO = 0.01476237 eigenvalues EBANDS = -566.63526932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35646822 eV energy without entropy = -91.37123060 energy(sigma->0) = -91.36138902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1321020E-02 (-0.3302094E-04) number of electron 49.9999988 magnetization augmentation part 2.0620514 magnetization Broyden mixing: rms(total) = 0.19699E-02 rms(broyden)= 0.19675E-02 rms(prec ) = 0.27620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9954 6.8201 3.1708 2.5233 1.9976 1.1593 1.1593 1.1708 0.9533 0.9533 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.48878510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80443473 PAW double counting = 5885.58947249 -5824.13619075 entropy T*S EENTRO = 0.01472622 eigenvalues EBANDS = -566.79488093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35778925 eV energy without entropy = -91.37251546 energy(sigma->0) = -91.36269798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2931142E-03 (-0.4775106E-05) number of electron 49.9999988 magnetization augmentation part 2.0620513 magnetization Broyden mixing: rms(total) = 0.13357E-02 rms(broyden)= 0.13355E-02 rms(prec ) = 0.17623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9525 6.9991 3.2565 2.5013 2.1460 1.4605 1.0311 1.0311 1.1404 1.1404 0.9517 0.9517 0.8198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.51166550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80548466 PAW double counting = 5887.28464441 -5825.83202503 entropy T*S EENTRO = 0.01474180 eigenvalues EBANDS = -566.77269680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35808236 eV energy without entropy = -91.37282415 energy(sigma->0) = -91.36299629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2062765E-03 (-0.4466697E-05) number of electron 49.9999988 magnetization augmentation part 2.0620112 magnetization Broyden mixing: rms(total) = 0.10495E-02 rms(broyden)= 0.10487E-02 rms(prec ) = 0.13422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0120 7.2685 3.9818 2.4638 2.4638 1.7793 1.1577 1.1577 1.0822 1.0822 0.9279 0.9279 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.47953340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80393120 PAW double counting = 5886.88411852 -5825.43133007 entropy T*S EENTRO = 0.01474998 eigenvalues EBANDS = -566.80365896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35828864 eV energy without entropy = -91.37303862 energy(sigma->0) = -91.36320530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1310972E-03 (-0.1252682E-05) number of electron 49.9999988 magnetization augmentation part 2.0618498 magnetization Broyden mixing: rms(total) = 0.46268E-03 rms(broyden)= 0.46253E-03 rms(prec ) = 0.61529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0209 7.5986 4.3134 2.7187 2.3639 1.9302 0.9877 0.9877 1.1700 1.1700 1.1106 1.1106 0.9539 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.48660413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80481652 PAW double counting = 5887.71829095 -5826.26585015 entropy T*S EENTRO = 0.01474920 eigenvalues EBANDS = -566.79725622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35841973 eV energy without entropy = -91.37316893 energy(sigma->0) = -91.36333613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4052763E-04 (-0.1003848E-05) number of electron 49.9999988 magnetization augmentation part 2.0617036 magnetization Broyden mixing: rms(total) = 0.22247E-03 rms(broyden)= 0.22195E-03 rms(prec ) = 0.30972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0165 7.7169 4.5487 2.6436 2.6436 1.8454 1.4908 0.9742 0.9742 1.1962 1.1962 1.1426 1.1426 0.9050 0.9137 0.9137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.50034622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80586463 PAW double counting = 5888.06004350 -5826.60777552 entropy T*S EENTRO = 0.01474558 eigenvalues EBANDS = -566.78442632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35846026 eV energy without entropy = -91.37320584 energy(sigma->0) = -91.36337545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.2140497E-04 (-0.3636583E-06) number of electron 49.9999988 magnetization augmentation part 2.0617302 magnetization Broyden mixing: rms(total) = 0.21305E-03 rms(broyden)= 0.21297E-03 rms(prec ) = 0.27280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0267 7.9059 4.8656 2.7684 2.7684 2.0911 1.8076 0.9838 0.9838 1.1879 1.1879 1.0986 1.0986 0.9175 0.9175 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.48788688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80515952 PAW double counting = 5887.78006553 -5826.32767046 entropy T*S EENTRO = 0.01474445 eigenvalues EBANDS = -566.79632793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35848167 eV energy without entropy = -91.37322612 energy(sigma->0) = -91.36339648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.5020428E-05 (-0.9197492E-07) number of electron 49.9999988 magnetization augmentation part 2.0617302 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.01828290 -Hartree energ DENC = -3036.48864936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80522730 PAW double counting = 5887.82625156 -5826.37386580 entropy T*S EENTRO = 0.01474534 eigenvalues EBANDS = -566.79562983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35848669 eV energy without entropy = -91.37323203 energy(sigma->0) = -91.36340180 -------------------------------------------------------------------------------------------------------- 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 -79.7021 2 -79.7154 3 -79.7103 4 -79.7516 5 -93.1374 6 -93.1488 7 -93.1530 8 -93.1707 9 -39.6804 10 -39.6435 11 -39.6978 12 -39.6549 13 -39.6786 14 -39.6861 15 -40.4990 16 -39.6989 17 -39.6810 18 -40.5037 E-fermi : -5.7268 XC(G=0): -2.5998 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3186 2.00000 2 -23.7974 2.00000 3 -23.7904 2.00000 4 -23.2456 2.00000 5 -14.2922 2.00000 6 -13.1080 2.00000 7 -13.0013 2.00000 8 -11.0632 2.00000 9 -10.2846 2.00000 10 -9.6624 2.00000 11 -9.3969 2.00000 12 -9.1873 2.00000 13 -9.1761 2.00000 14 -9.0489 2.00000 15 -8.7970 2.00000 16 -8.4971 2.00000 17 -8.1268 2.00000 18 -7.6770 2.00000 19 -7.6368 2.00000 20 -7.1707 2.00000 21 -6.9632 2.00000 22 -6.8569 2.00000 23 -6.2190 2.00275 24 -6.1773 2.00651 25 -5.8888 1.98519 26 0.1853 0.00000 27 0.3911 0.00000 28 0.5163 0.00000 29 0.5715 0.00000 30 0.7493 0.00000 31 1.2942 0.00000 32 1.4163 0.00000 33 1.5038 0.00000 34 1.5648 0.00000 35 1.7706 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3191 2.00000 2 -23.7978 2.00000 3 -23.7909 2.00000 4 -23.2461 2.00000 5 -14.2924 2.00000 6 -13.1084 2.00000 7 -13.0015 2.00000 8 -11.0637 2.00000 9 -10.2830 2.00000 10 -9.6646 2.00000 11 -9.3967 2.00000 12 -9.1880 2.00000 13 -9.1773 2.00000 14 -9.0493 2.00000 15 -8.7971 2.00000 16 -8.4976 2.00000 17 -8.1274 2.00000 18 -7.6776 2.00000 19 -7.6378 2.00000 20 -7.1719 2.00000 21 -6.9639 2.00000 22 -6.8579 2.00000 23 -6.2164 2.00291 24 -6.1769 2.00656 25 -5.8963 2.00251 26 0.3093 0.00000 27 0.3391 0.00000 28 0.5644 0.00000 29 0.6821 0.00000 30 0.7314 0.00000 31 0.9603 0.00000 32 1.4092 0.00000 33 1.5273 0.00000 34 1.6767 0.00000 35 1.7050 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3584866864 eV energy without entropy= -91.3732320274 energy(sigma->0) = -91.36340180 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.217 2 1.236 2.972 0.005 4.214 3 1.238 2.969 0.005 4.212 4 1.235 2.975 0.005 4.215 5 0.672 0.955 0.305 1.933 6 0.671 0.956 0.306 1.933 7 0.673 0.957 0.307 1.936 8 0.672 0.953 0.303 1.928 9 0.152 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 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 158.573 User time (sec): 157.777 System time (sec): 0.796 Elapsed time (sec): 158.789 Maximum memory used (kb): 882516. Average memory used (kb): N/A Minor page faults: 124639 Major page faults: 0 Voluntary context switches: 3333