vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:33:47 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 0.471 0.221 0.490- 5 1.64 6 1.64 2 0.563 0.460 0.402- 6 1.64 8 1.64 3 0.327 0.351 0.678- 7 1.64 5 1.65 4 0.371 0.581 0.545- 7 1.64 8 1.65 5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.506 0.604 0.454- 16 1.48 17 1.48 2 1.64 4 1.65 9 0.329 0.099 0.662- 5 1.48 10 0.217 0.228 0.483- 5 1.49 11 0.663 0.242 0.326- 6 1.48 12 0.698 0.314 0.559- 6 1.49 13 0.153 0.539 0.666- 7 1.49 14 0.357 0.570 0.801- 7 1.49 15 0.333 0.853 0.421- 18 0.75 16 0.474 0.682 0.332- 8 1.48 17 0.609 0.673 0.536- 8 1.48 18 0.302 0.816 0.478- 15 0.75 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) 0.471021040 0.220616230 0.489862490 0.563286150 0.459580020 0.402336890 0.327161360 0.351095050 0.677646030 0.371386550 0.581341790 0.545012650 0.332491410 0.220553960 0.577182700 0.603622060 0.306700270 0.445023460 0.299496780 0.513184290 0.675844160 0.506222530 0.604291310 0.453596650 0.328879540 0.098836920 0.661799540 0.217416640 0.227551760 0.483349610 0.663040310 0.241969900 0.325730560 0.698461790 0.313860220 0.559397920 0.153346060 0.538940030 0.665969000 0.356543800 0.569603970 0.801005270 0.332641310 0.853489760 0.421166370 0.473966030 0.681761570 0.331806440 0.608746060 0.673024100 0.535875500 0.302356730 0.816116800 0.478452720 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) 0.47102104 0.22061623 0.48986249 0.56328615 0.45958002 0.40233689 0.32716136 0.35109505 0.67764603 0.37138655 0.58134179 0.54501265 0.33249141 0.22055396 0.57718270 0.60362206 0.30670027 0.44502346 0.29949678 0.51318429 0.67584416 0.50622253 0.60429131 0.45359665 0.32887954 0.09883692 0.66179954 0.21741664 0.22755176 0.48334961 0.66304031 0.24196990 0.32573056 0.69846179 0.31386022 0.55939792 0.15334606 0.53894003 0.66596900 0.35654380 0.56960397 0.80100527 0.33264131 0.85348976 0.42116637 0.47396603 0.68176157 0.33180644 0.60874606 0.67302410 0.53587550 0.30235673 0.81611680 0.47845272 position of ions in cartesian coordinates (Angst): 4.71021040 2.20616230 4.89862490 5.63286150 4.59580020 4.02336890 3.27161360 3.51095050 6.77646030 3.71386550 5.81341790 5.45012650 3.32491410 2.20553960 5.77182700 6.03622060 3.06700270 4.45023460 2.99496780 5.13184290 6.75844160 5.06222530 6.04291310 4.53596650 3.28879540 0.98836920 6.61799540 2.17416640 2.27551760 4.83349610 6.63040310 2.41969900 3.25730560 6.98461790 3.13860220 5.59397920 1.53346060 5.38940030 6.65969000 3.56543800 5.69603970 8.01005270 3.32641310 8.53489760 4.21166370 4.73966030 6.81761570 3.31806440 6.08746060 6.73024100 5.35875500 3.02356730 8.16116800 4.78452720 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4064 (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) : 0.3762859E+03 (-0.1428561E+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 = 1097.58768943 -Hartree energ DENC = -2887.46096870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22507957 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00632011 eigenvalues EBANDS = -266.79707248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.28586592 eV energy without entropy = 376.27954581 energy(sigma->0) = 376.28375922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3727965E+03 (-0.3597908E+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 = 1097.58768943 -Hartree energ DENC = -2887.46096870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22507957 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00468744 eigenvalues EBANDS = -639.59191090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.48939484 eV energy without entropy = 3.48470740 energy(sigma->0) = 3.48783236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003391E+03 (-0.1000010E+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 = 1097.58768943 -Hartree energ DENC = -2887.46096870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22507957 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01535216 eigenvalues EBANDS = -739.94171580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.84974534 eV energy without entropy = -96.86509750 energy(sigma->0) = -96.85486273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4362944E+01 (-0.4352727E+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 = 1097.58768943 -Hartree energ DENC = -2887.46096870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22507957 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01996938 eigenvalues EBANDS = -744.30927719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21268951 eV energy without entropy = -101.23265889 energy(sigma->0) = -101.21934597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8610721E-01 (-0.8607206E-01) number of electron 50.0000142 magnetization augmentation part 2.7011818 magnetization Broyden mixing: rms(total) = 0.22801E+01 rms(broyden)= 0.22792E+01 rms(prec ) = 0.27822E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -2887.46096870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22507957 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01958337 eigenvalues EBANDS = -744.39499838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29879671 eV energy without entropy = -101.31838008 energy(sigma->0) = -101.30532450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8674965E+01 (-0.3080692E+01) number of electron 50.0000118 magnetization augmentation part 2.1347245 magnetization Broyden mixing: rms(total) = 0.11951E+01 rms(broyden)= 0.11947E+01 rms(prec ) = 0.13279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 1.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -2989.61282457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.05098480 PAW double counting = 3170.90879632 -3109.30792928 entropy T*S EENTRO = 0.01951246 eigenvalues EBANDS = -638.90521257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62383220 eV energy without entropy = -92.64334467 energy(sigma->0) = -92.63033636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8791071E+00 (-0.1717847E+00) number of electron 50.0000116 magnetization augmentation part 2.0470833 magnetization Broyden mixing: rms(total) = 0.48076E+00 rms(broyden)= 0.48069E+00 rms(prec ) = 0.58504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.1150 1.4429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3016.58493129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25359018 PAW double counting = 4916.56367010 -4855.09768399 entropy T*S EENTRO = 0.01673816 eigenvalues EBANDS = -613.11894888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74472510 eV energy without entropy = -91.76146326 energy(sigma->0) = -91.75030448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3797030E+00 (-0.5535187E-01) number of electron 50.0000118 magnetization augmentation part 2.0665052 magnetization Broyden mixing: rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00 rms(prec ) = 0.22263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1940 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3032.33435431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55262027 PAW double counting = 5692.27082314 -5630.81772577 entropy T*S EENTRO = 0.01496550 eigenvalues EBANDS = -598.27419158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36502212 eV energy without entropy = -91.37998762 energy(sigma->0) = -91.37001062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8303890E-01 (-0.1318992E-01) number of electron 50.0000118 magnetization augmentation part 2.0688403 magnetization Broyden mixing: rms(total) = 0.42524E-01 rms(broyden)= 0.42502E-01 rms(prec ) = 0.86213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5942 2.4568 1.0983 1.0983 1.7236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3048.19723438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55372151 PAW double counting = 6000.49585857 -5939.09690277 entropy T*S EENTRO = 0.01485803 eigenvalues EBANDS = -583.27512482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28198322 eV energy without entropy = -91.29684125 energy(sigma->0) = -91.28693590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8986803E-02 (-0.4705541E-02) number of electron 50.0000117 magnetization augmentation part 2.0580442 magnetization Broyden mixing: rms(total) = 0.30729E-01 rms(broyden)= 0.30716E-01 rms(prec ) = 0.53545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6568 2.5020 2.5020 0.9521 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3058.44599388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95426280 PAW double counting = 6014.18390424 -5952.80065453 entropy T*S EENTRO = 0.01521740 eigenvalues EBANDS = -573.40257308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27299642 eV energy without entropy = -91.28821382 energy(sigma->0) = -91.27806889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4688890E-02 (-0.1416985E-02) number of electron 50.0000117 magnetization augmentation part 2.0657418 magnetization Broyden mixing: rms(total) = 0.15463E-01 rms(broyden)= 0.15454E-01 rms(prec ) = 0.30362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6699 2.8090 1.9728 1.9728 0.9489 1.1580 1.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3059.57636914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84886008 PAW double counting = 5926.16280613 -5864.72992320 entropy T*S EENTRO = 0.01513544 eigenvalues EBANDS = -572.22103525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27768531 eV energy without entropy = -91.29282075 energy(sigma->0) = -91.28273046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2840439E-02 (-0.3015653E-03) number of electron 50.0000118 magnetization augmentation part 2.0661595 magnetization Broyden mixing: rms(total) = 0.11897E-01 rms(broyden)= 0.11896E-01 rms(prec ) = 0.19963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7880 3.6536 2.5712 1.9862 0.9893 1.0213 1.1472 1.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3062.56282904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95081619 PAW double counting = 5947.85537510 -5886.42057108 entropy T*S EENTRO = 0.01510103 eigenvalues EBANDS = -569.34125857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28052575 eV energy without entropy = -91.29562678 energy(sigma->0) = -91.28555943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3676546E-02 (-0.1699230E-03) number of electron 50.0000117 magnetization augmentation part 2.0633071 magnetization Broyden mixing: rms(total) = 0.45319E-02 rms(broyden)= 0.45278E-02 rms(prec ) = 0.89841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8449 4.3197 2.5352 2.1540 1.3927 0.9441 1.0718 1.1708 1.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.20871128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96975909 PAW double counting = 5949.87603494 -5888.44328526 entropy T*S EENTRO = 0.01514493 eigenvalues EBANDS = -567.71598536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28420230 eV energy without entropy = -91.29934723 energy(sigma->0) = -91.28925061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3311241E-02 (-0.5958812E-04) number of electron 50.0000117 magnetization augmentation part 2.0629957 magnetization Broyden mixing: rms(total) = 0.34090E-02 rms(broyden)= 0.34069E-02 rms(prec ) = 0.56164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 5.4890 2.6743 2.3812 1.5669 0.9127 1.0836 1.0836 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.79962799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97591255 PAW double counting = 5955.81445818 -5894.38233966 entropy T*S EENTRO = 0.01516921 eigenvalues EBANDS = -567.13392647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28751354 eV energy without entropy = -91.30268275 energy(sigma->0) = -91.29256994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1648872E-02 (-0.1986212E-04) number of electron 50.0000117 magnetization augmentation part 2.0623493 magnetization Broyden mixing: rms(total) = 0.38975E-02 rms(broyden)= 0.38970E-02 rms(prec ) = 0.52639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9676 6.0833 2.7515 2.3420 1.9317 1.2122 1.2122 0.9503 0.9503 1.1213 1.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3065.08890171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98386682 PAW double counting = 5958.55428346 -5897.12459440 entropy T*S EENTRO = 0.01516511 eigenvalues EBANDS = -566.85182232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28916241 eV energy without entropy = -91.30432752 energy(sigma->0) = -91.29421745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1266257E-02 (-0.3566062E-04) number of electron 50.0000117 magnetization augmentation part 2.0635629 magnetization Broyden mixing: rms(total) = 0.19149E-02 rms(broyden)= 0.19120E-02 rms(prec ) = 0.26966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0004 6.8436 3.2110 2.5373 1.9601 1.1590 1.1590 1.1720 0.9391 0.9824 1.0203 1.0203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.89127940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96744465 PAW double counting = 5949.97603609 -5888.54309432 entropy T*S EENTRO = 0.01513474 eigenvalues EBANDS = -567.03751106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29042867 eV energy without entropy = -91.30556341 energy(sigma->0) = -91.29547358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3262410E-03 (-0.5796342E-05) number of electron 50.0000117 magnetization augmentation part 2.0637070 magnetization Broyden mixing: rms(total) = 0.14287E-02 rms(broyden)= 0.14283E-02 rms(prec ) = 0.18577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9613 6.9944 3.3315 2.5772 2.0908 1.4726 1.0628 1.0628 1.1370 1.1370 0.8947 0.8947 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.89248552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96709098 PAW double counting = 5950.94787821 -5889.51530164 entropy T*S EENTRO = 0.01514659 eigenvalues EBANDS = -567.03592415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29075491 eV energy without entropy = -91.30590149 energy(sigma->0) = -91.29580377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2381375E-03 (-0.4542249E-05) number of electron 50.0000117 magnetization augmentation part 2.0636607 magnetization Broyden mixing: rms(total) = 0.12716E-02 rms(broyden)= 0.12710E-02 rms(prec ) = 0.15824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0049 7.2357 3.9862 2.4945 2.4945 1.8199 1.1423 1.1423 1.0675 1.0675 0.9173 0.9173 0.8895 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.85415439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96519539 PAW double counting = 5950.57708085 -5889.14434909 entropy T*S EENTRO = 0.01515022 eigenvalues EBANDS = -567.07275666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29099305 eV energy without entropy = -91.30614327 energy(sigma->0) = -91.29604312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1134414E-03 (-0.1229098E-05) number of electron 50.0000117 magnetization augmentation part 2.0634702 magnetization Broyden mixing: rms(total) = 0.58615E-03 rms(broyden)= 0.58601E-03 rms(prec ) = 0.75549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0196 7.5741 4.3077 2.7625 2.3414 1.9472 0.9824 0.9824 1.1639 1.1639 1.1005 1.1005 0.9493 0.9490 0.9490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.85690613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96590548 PAW double counting = 5951.48106617 -5890.04875868 entropy T*S EENTRO = 0.01514927 eigenvalues EBANDS = -567.07040323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29110649 eV energy without entropy = -91.30625575 energy(sigma->0) = -91.29615624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3761827E-04 (-0.1254890E-05) number of electron 50.0000117 magnetization augmentation part 2.0632969 magnetization Broyden mixing: rms(total) = 0.22819E-03 rms(broyden)= 0.22739E-03 rms(prec ) = 0.31678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0394 7.7825 4.6268 2.6988 2.6988 1.8194 1.8194 0.9595 0.9595 1.1567 1.1567 1.0960 1.0960 0.8961 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.87587105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96723146 PAW double counting = 5952.01077898 -5890.57871502 entropy T*S EENTRO = 0.01514699 eigenvalues EBANDS = -567.05255610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29114410 eV energy without entropy = -91.30629110 energy(sigma->0) = -91.29619310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 430 total energy-change (2. order) :-0.2232150E-04 (-0.4106613E-06) number of electron 50.0000117 magnetization augmentation part 2.0633192 magnetization Broyden mixing: rms(total) = 0.25930E-03 rms(broyden)= 0.25923E-03 rms(prec ) = 0.32591E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0170 7.8863 4.8328 2.7308 2.7308 1.9041 1.9041 0.9808 0.9808 1.1948 1.1948 1.1134 1.1134 0.9388 0.9388 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.86508140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96657999 PAW double counting = 5951.82366312 -5890.39148716 entropy T*S EENTRO = 0.01514629 eigenvalues EBANDS = -567.06282789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29116643 eV energy without entropy = -91.30631272 energy(sigma->0) = -91.29621519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4464867E-05 (-0.7914725E-07) number of electron 50.0000117 magnetization augmentation part 2.0633192 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.58768943 -Hartree energ DENC = -3064.86649145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96669238 PAW double counting = 5951.86082135 -5890.42863749 entropy T*S EENTRO = 0.01514673 eigenvalues EBANDS = -567.06154304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29117089 eV energy without entropy = -91.30631762 energy(sigma->0) = -91.29621980 -------------------------------------------------------------------------------------------------------- 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 -79.7087 2 -79.6932 3 -79.6961 4 -79.7567 5 -93.1223 6 -93.1123 7 -93.1576 8 -93.1268 9 -39.7070 10 -39.6624 11 -39.6990 12 -39.6442 13 -39.6956 14 -39.7035 15 -40.4042 16 -39.7030 17 -39.6931 18 -40.4269 E-fermi : -5.7409 XC(G=0): -2.5859 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3470 2.00000 2 -23.8186 2.00000 3 -23.8004 2.00000 4 -23.2493 2.00000 5 -14.2935 2.00000 6 -13.1013 2.00000 7 -13.0005 2.00000 8 -11.0540 2.00000 9 -10.3344 2.00000 10 -9.7317 2.00000 11 -9.5353 2.00000 12 -9.2544 2.00000 13 -9.1679 2.00000 14 -8.9330 2.00000 15 -8.7428 2.00000 16 -8.4929 2.00000 17 -8.0967 2.00000 18 -7.6849 2.00000 19 -7.6335 2.00000 20 -7.1567 2.00000 21 -6.9571 2.00000 22 -6.8189 2.00000 23 -6.2197 2.00367 24 -6.1876 2.00700 25 -5.9037 1.98710 26 0.1949 0.00000 27 0.3909 0.00000 28 0.4844 0.00000 29 0.6072 0.00000 30 0.7730 0.00000 31 1.3135 0.00000 32 1.4231 0.00000 33 1.5181 0.00000 34 1.5452 0.00000 35 1.7547 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3474 2.00000 2 -23.8191 2.00000 3 -23.8009 2.00000 4 -23.2498 2.00000 5 -14.2937 2.00000 6 -13.1018 2.00000 7 -13.0007 2.00000 8 -11.0547 2.00000 9 -10.3330 2.00000 10 -9.7335 2.00000 11 -9.5355 2.00000 12 -9.2549 2.00000 13 -9.1691 2.00000 14 -8.9333 2.00000 15 -8.7430 2.00000 16 -8.4935 2.00000 17 -8.0973 2.00000 18 -7.6856 2.00000 19 -7.6346 2.00000 20 -7.1578 2.00000 21 -6.9580 2.00000 22 -6.8200 2.00000 23 -6.2182 2.00379 24 -6.1862 2.00719 25 -5.9105 2.00267 26 0.3132 0.00000 27 0.3718 0.00000 28 0.5695 0.00000 29 0.6597 0.00000 30 0.7509 0.00000 31 0.9703 0.00000 32 1.3821 0.00000 33 1.4960 0.00000 34 1.6784 0.00000 35 1.7242 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2911708912 eV energy without entropy= -91.3063176195 energy(sigma->0) = -91.29621980 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.218 2 1.236 2.979 0.005 4.220 3 1.238 2.969 0.005 4.213 4 1.234 2.978 0.005 4.217 5 0.673 0.960 0.307 1.940 6 0.672 0.961 0.309 1.943 7 0.673 0.958 0.307 1.938 8 0.674 0.961 0.309 1.944 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.25 26.18 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.621 User time (sec): 157.809 System time (sec): 0.812 Elapsed time (sec): 158.780 Maximum memory used (kb): 891428. Average memory used (kb): N/A Minor page faults: 172667 Major page faults: 0 Voluntary context switches: 2265