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 05:32:37 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 0.464 0.255 0.477- 5 1.64 6 1.64 2 0.557 0.477 0.352- 6 1.64 8 1.64 3 0.325 0.376 0.674- 5 1.64 7 1.65 4 0.268 0.640 0.628- 18 0.97 7 1.65 5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.256 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.327 0.124 0.644- 5 1.49 10 0.211 0.259 0.475- 5 1.49 11 0.666 0.250 0.328- 6 1.48 12 0.684 0.367 0.544- 6 1.49 13 0.110 0.494 0.751- 7 1.48 14 0.326 0.541 0.861- 7 1.49 15 0.401 0.678 0.317- 8 1.49 16 0.640 0.707 0.276- 8 1.49 17 0.556 0.685 0.504- 8 1.50 18 0.356 0.678 0.610- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464389040 0.255053090 0.477244150 0.556557140 0.476838670 0.352299120 0.324543970 0.375730480 0.673751390 0.268425460 0.639771310 0.627632890 0.327358320 0.251228400 0.567168880 0.597627300 0.336375990 0.426854380 0.255841710 0.513229880 0.732924930 0.538034440 0.639977200 0.362023850 0.327343830 0.124153580 0.644013240 0.210581060 0.259443300 0.475262660 0.666429770 0.250286210 0.327695340 0.684024450 0.367230370 0.544249350 0.109727960 0.494169140 0.750853410 0.325749050 0.541048380 0.861361560 0.401252630 0.677953640 0.317217910 0.639761380 0.707280600 0.276490070 0.556291470 0.685137200 0.504114330 0.356146950 0.677610390 0.609900440 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) 0.46438904 0.25505309 0.47724415 0.55655714 0.47683867 0.35229912 0.32454397 0.37573048 0.67375139 0.26842546 0.63977131 0.62763289 0.32735832 0.25122840 0.56716888 0.59762730 0.33637599 0.42685438 0.25584171 0.51322988 0.73292493 0.53803444 0.63997720 0.36202385 0.32734383 0.12415358 0.64401324 0.21058106 0.25944330 0.47526266 0.66642977 0.25028621 0.32769534 0.68402445 0.36723037 0.54424935 0.10972796 0.49416914 0.75085341 0.32574905 0.54104838 0.86136156 0.40125263 0.67795364 0.31721791 0.63976138 0.70728060 0.27649007 0.55629147 0.68513720 0.50411433 0.35614695 0.67761039 0.60990044 position of ions in cartesian coordinates (Angst): 4.64389040 2.55053090 4.77244150 5.56557140 4.76838670 3.52299120 3.24543970 3.75730480 6.73751390 2.68425460 6.39771310 6.27632890 3.27358320 2.51228400 5.67168880 5.97627300 3.36375990 4.26854380 2.55841710 5.13229880 7.32924930 5.38034440 6.39977200 3.62023850 3.27343830 1.24153580 6.44013240 2.10581060 2.59443300 4.75262660 6.66429770 2.50286210 3.27695340 6.84024450 3.67230370 5.44249350 1.09727960 4.94169140 7.50853410 3.25749050 5.41048380 8.61361560 4.01252630 6.77953640 3.17217910 6.39761380 7.07280600 2.76490070 5.56291470 6.85137200 5.04114330 3.56146950 6.77610390 6.09900440 -------------------------------------------------------------------------------------------------------- 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 1337 Maximum index for augmentation-charges 4062 (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) : 0.3657666E+03 (-0.1429967E+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 = 839.61228082 -Hartree energ DENC = -2633.94781165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85943297 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00070614 eigenvalues EBANDS = -272.48278976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.76663651 eV energy without entropy = 365.76593037 energy(sigma->0) = 365.76640113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3625497E+03 (-0.3495865E+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 = 839.61228082 -Hartree energ DENC = -2633.94781165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85943297 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00246206 eigenvalues EBANDS = -635.03428503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21689716 eV energy without entropy = 3.21443510 energy(sigma->0) = 3.21607647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9881599E+02 (-0.9846847E+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 = 839.61228082 -Hartree energ DENC = -2633.94781165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85943297 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02276990 eigenvalues EBANDS = -733.87057788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59908785 eV energy without entropy = -95.62185775 energy(sigma->0) = -95.60667782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4633517E+01 (-0.4622396E+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 = 839.61228082 -Hartree energ DENC = -2633.94781165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85943297 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03089444 eigenvalues EBANDS = -738.51221953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23260496 eV energy without entropy = -100.26349940 energy(sigma->0) = -100.24290311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9288436E-01 (-0.9283493E-01) number of electron 49.9999906 magnetization augmentation part 2.6724433 magnetization Broyden mixing: rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2633.94781165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85943297 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03043842 eigenvalues EBANDS = -738.60464787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32548932 eV energy without entropy = -100.35592774 energy(sigma->0) = -100.33563546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8634226E+01 (-0.3097016E+01) number of electron 49.9999920 magnetization augmentation part 2.1091646 magnetization Broyden mixing: rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01 rms(prec ) = 0.12997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2736.87344567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63328106 PAW double counting = 3107.95523361 -3046.36990555 entropy T*S EENTRO = 0.02391149 eigenvalues EBANDS = -632.30777051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69126356 eV energy without entropy = -91.71517505 energy(sigma->0) = -91.69923406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8066857E+00 (-0.1828073E+00) number of electron 49.9999922 magnetization augmentation part 2.0224915 magnetization Broyden mixing: rms(total) = 0.48400E+00 rms(broyden)= 0.48393E+00 rms(prec ) = 0.58897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 1.1407 1.3893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2762.99126784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72639520 PAW double counting = 4734.94336038 -4673.46923301 entropy T*S EENTRO = 0.02172276 eigenvalues EBANDS = -607.36298737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88457787 eV energy without entropy = -90.90630062 energy(sigma->0) = -90.89181879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3756390E+00 (-0.5544228E-01) number of electron 49.9999921 magnetization augmentation part 2.0455497 magnetization Broyden mixing: rms(total) = 0.16687E+00 rms(broyden)= 0.16685E+00 rms(prec ) = 0.22592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2026 1.1020 1.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2777.85832233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96744982 PAW double counting = 5454.68534251 -5393.21318378 entropy T*S EENTRO = 0.01947404 eigenvalues EBANDS = -593.35713118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50893892 eV energy without entropy = -90.52841295 energy(sigma->0) = -90.51543026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8207833E-01 (-0.1325505E-01) number of electron 49.9999921 magnetization augmentation part 2.0488902 magnetization Broyden mixing: rms(total) = 0.42292E-01 rms(broyden)= 0.42269E-01 rms(prec ) = 0.83236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.3903 1.1093 1.1093 1.5256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2793.61908525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99060111 PAW double counting = 5761.17174540 -5699.75540650 entropy T*S EENTRO = 0.01841831 eigenvalues EBANDS = -578.48056566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42686058 eV energy without entropy = -90.44527889 energy(sigma->0) = -90.43300002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4546834E-02 (-0.4694678E-02) number of electron 49.9999922 magnetization augmentation part 2.0378036 magnetization Broyden mixing: rms(total) = 0.32151E-01 rms(broyden)= 0.32137E-01 rms(prec ) = 0.53622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 2.2869 2.2869 0.9249 1.1297 1.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2802.31953977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36353046 PAW double counting = 5799.17622577 -5737.77509916 entropy T*S EENTRO = 0.01774608 eigenvalues EBANDS = -570.13260914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42231375 eV energy without entropy = -90.44005983 energy(sigma->0) = -90.42822911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4102582E-02 (-0.7784312E-03) number of electron 49.9999922 magnetization augmentation part 2.0412975 magnetization Broyden mixing: rms(total) = 0.12069E-01 rms(broyden)= 0.12067E-01 rms(prec ) = 0.30446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 2.6608 1.9547 1.0038 1.2407 1.2236 1.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2802.94483333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29237104 PAW double counting = 5741.45250803 -5680.01593766 entropy T*S EENTRO = 0.01743833 eigenvalues EBANDS = -569.47539474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42641633 eV energy without entropy = -90.44385466 energy(sigma->0) = -90.43222911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3384926E-02 (-0.6494088E-03) number of electron 49.9999921 magnetization augmentation part 2.0450860 magnetization Broyden mixing: rms(total) = 0.13189E-01 rms(broyden)= 0.13180E-01 rms(prec ) = 0.23012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 2.6022 2.6022 0.9515 1.1242 1.1242 1.0773 1.0773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2805.41520783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37137543 PAW double counting = 5744.41463500 -5682.96794907 entropy T*S EENTRO = 0.01703980 eigenvalues EBANDS = -567.09712660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42980126 eV energy without entropy = -90.44684106 energy(sigma->0) = -90.43548119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2421049E-02 (-0.1634741E-03) number of electron 49.9999921 magnetization augmentation part 2.0430688 magnetization Broyden mixing: rms(total) = 0.74630E-02 rms(broyden)= 0.74612E-02 rms(prec ) = 0.14476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6311 3.2377 2.5700 1.9333 0.9275 1.0870 1.0870 1.1030 1.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2806.36673296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36877052 PAW double counting = 5729.65694314 -5668.20926258 entropy T*S EENTRO = 0.01696102 eigenvalues EBANDS = -566.14633345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43222230 eV energy without entropy = -90.44918333 energy(sigma->0) = -90.43787598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3173819E-02 (-0.1459624E-03) number of electron 49.9999922 magnetization augmentation part 2.0416925 magnetization Broyden mixing: rms(total) = 0.68479E-02 rms(broyden)= 0.68447E-02 rms(prec ) = 0.10070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7039 4.3511 2.4191 2.4191 1.1504 1.1504 1.0554 0.8815 0.9542 0.9542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2807.78517679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40279165 PAW double counting = 5738.05368126 -5676.60595973 entropy T*S EENTRO = 0.01676844 eigenvalues EBANDS = -564.76493295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43539612 eV energy without entropy = -90.45216456 energy(sigma->0) = -90.44098560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1600086E-02 (-0.2987101E-04) number of electron 49.9999922 magnetization augmentation part 2.0408529 magnetization Broyden mixing: rms(total) = 0.54583E-02 rms(broyden)= 0.54575E-02 rms(prec ) = 0.77461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7206 4.8556 2.5010 2.5010 1.0644 1.0644 1.1570 1.1076 1.1076 0.9238 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.28479717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41684110 PAW double counting = 5741.34354297 -5679.89791557 entropy T*S EENTRO = 0.01666608 eigenvalues EBANDS = -564.27876564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43699621 eV energy without entropy = -90.45366229 energy(sigma->0) = -90.44255157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1386504E-02 (-0.1099029E-03) number of electron 49.9999922 magnetization augmentation part 2.0431186 magnetization Broyden mixing: rms(total) = 0.38911E-02 rms(broyden)= 0.38851E-02 rms(prec ) = 0.54244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8399 5.9168 2.8560 2.5862 1.7842 1.0229 1.0229 1.1118 1.1118 0.9799 0.9799 0.8664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.18528229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40109801 PAW double counting = 5735.05800636 -5673.60791457 entropy T*S EENTRO = 0.01665922 eigenvalues EBANDS = -564.36838146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43838271 eV energy without entropy = -90.45504194 energy(sigma->0) = -90.44393579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.8055127E-03 (-0.1436645E-04) number of electron 49.9999922 magnetization augmentation part 2.0430527 magnetization Broyden mixing: rms(total) = 0.33655E-02 rms(broyden)= 0.33653E-02 rms(prec ) = 0.41989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 6.4364 3.0539 2.3245 2.3245 1.0254 1.0254 1.1324 1.1324 1.0192 1.0192 0.9926 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.24388690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39948400 PAW double counting = 5735.97926268 -5674.53004763 entropy T*S EENTRO = 0.01667401 eigenvalues EBANDS = -564.30810639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43918823 eV energy without entropy = -90.45586223 energy(sigma->0) = -90.44474623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3155939E-03 (-0.8424995E-05) number of electron 49.9999922 magnetization augmentation part 2.0429725 magnetization Broyden mixing: rms(total) = 0.18407E-02 rms(broyden)= 0.18401E-02 rms(prec ) = 0.23489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9450 6.9833 3.5550 2.4968 2.3191 1.7566 1.0617 1.0617 1.1345 1.1345 1.0068 1.0068 0.8841 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.19113956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39492240 PAW double counting = 5736.49507547 -5675.04507303 entropy T*S EENTRO = 0.01665217 eigenvalues EBANDS = -564.35737328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43950382 eV energy without entropy = -90.45615599 energy(sigma->0) = -90.44505454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1813630E-03 (-0.9424897E-05) number of electron 49.9999922 magnetization augmentation part 2.0421776 magnetization Broyden mixing: rms(total) = 0.94444E-03 rms(broyden)= 0.94248E-03 rms(prec ) = 0.11803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.2107 4.0284 2.6427 2.1279 1.8210 1.0473 1.0473 1.1080 1.1080 1.1017 1.1017 0.9773 0.8450 0.7774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.26337919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40012401 PAW double counting = 5740.62086771 -5679.17211641 entropy T*S EENTRO = 0.01663809 eigenvalues EBANDS = -564.28925141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43968518 eV energy without entropy = -90.45632328 energy(sigma->0) = -90.44523121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2889178E-04 (-0.8923958E-06) number of electron 49.9999922 magnetization augmentation part 2.0421900 magnetization Broyden mixing: rms(total) = 0.98594E-03 rms(broyden)= 0.98584E-03 rms(prec ) = 0.11929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9108 7.3788 4.0255 2.6263 2.1113 2.1113 1.0884 1.0884 1.1575 1.1575 1.1938 1.1938 0.9897 0.8812 0.8293 0.8293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.25462834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39965716 PAW double counting = 5740.11561882 -5678.66685498 entropy T*S EENTRO = 0.01664945 eigenvalues EBANDS = -564.29758819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43971407 eV energy without entropy = -90.45636352 energy(sigma->0) = -90.44526389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3767236E-04 (-0.7346027E-06) number of electron 49.9999922 magnetization augmentation part 2.0422415 magnetization Broyden mixing: rms(total) = 0.72494E-03 rms(broyden)= 0.72485E-03 rms(prec ) = 0.91537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9182 7.5239 4.2735 2.6901 2.6901 2.0834 1.0825 1.0825 1.0967 1.0967 1.2762 1.1558 1.1558 0.8896 0.8896 0.9084 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.24769516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39957723 PAW double counting = 5738.89590531 -5677.44720481 entropy T*S EENTRO = 0.01666059 eigenvalues EBANDS = -564.30442692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43975175 eV energy without entropy = -90.45641233 energy(sigma->0) = -90.44530528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1163627E-04 (-0.5288527E-06) number of electron 49.9999922 magnetization augmentation part 2.0423081 magnetization Broyden mixing: rms(total) = 0.29032E-03 rms(broyden)= 0.29013E-03 rms(prec ) = 0.36466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 7.6478 4.6486 2.8240 2.7219 2.0584 1.6356 1.1877 1.1877 1.0850 1.0850 1.1294 1.1294 0.9360 0.9360 0.8852 0.8852 0.7387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.23263789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39874739 PAW double counting = 5738.29876917 -5676.84984806 entropy T*S EENTRO = 0.01665194 eigenvalues EBANDS = -564.31887794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43976338 eV energy without entropy = -90.45641532 energy(sigma->0) = -90.44531403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3353977E-05 (-0.6065034E-06) number of electron 49.9999922 magnetization augmentation part 2.0423081 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.61228082 -Hartree energ DENC = -2808.22576032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39828985 PAW double counting = 5738.18929694 -5676.74020945 entropy T*S EENTRO = 0.01664423 eigenvalues EBANDS = -564.32546001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43976674 eV energy without entropy = -90.45641097 energy(sigma->0) = -90.44531482 -------------------------------------------------------------------------------------------------------- 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 -79.6952 2 -79.7589 3 -79.6623 4 -79.6078 5 -93.1003 6 -93.1367 7 -92.9583 8 -92.9118 9 -39.6337 10 -39.6403 11 -39.6802 12 -39.6626 13 -39.6145 14 -39.5677 15 -39.8198 16 -39.8425 17 -39.9639 18 -43.8884 E-fermi : -5.8106 XC(G=0): -2.6577 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2081 2.00000 2 -24.0230 2.00000 3 -23.6919 2.00000 4 -23.3540 2.00000 5 -14.1268 2.00000 6 -13.4210 2.00000 7 -12.6575 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0.199E+02 0.931E+01 0.237E+02 -.796E-03 0.151E-02 0.203E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64389 2.55053 4.77244 0.049669 0.025535 -0.027106 5.56557 4.76839 3.52299 0.002447 -0.029761 -0.008715 3.24544 3.75730 6.73751 -0.001792 0.017260 0.023795 2.68425 6.39771 6.27633 0.003041 0.017914 -0.014763 3.27358 2.51228 5.67169 -0.014677 -0.026699 0.011514 5.97627 3.36376 4.26854 -0.038893 -0.016996 0.009653 2.55842 5.13230 7.32925 -0.002977 -0.028813 0.006439 5.38034 6.39977 3.62024 0.007101 0.032382 -0.006298 3.27344 1.24154 6.44013 0.004895 -0.031258 0.010383 2.10581 2.59443 4.75263 -0.027935 0.016525 -0.014321 6.66430 2.50286 3.27695 0.011408 -0.004789 -0.022080 6.84024 3.67230 5.44249 0.006565 0.013883 0.018640 1.09728 4.94169 7.50853 -0.018785 -0.010037 -0.010364 3.25749 5.41048 8.61362 0.013153 0.019113 0.000056 4.01253 6.77954 3.17218 -0.015764 -0.018367 -0.014092 6.39761 7.07281 2.76490 0.015327 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2.945 0.010 4.201 5 0.671 0.959 0.310 1.940 6 0.671 0.957 0.308 1.936 7 0.675 0.962 0.301 1.937 8 0.687 0.978 0.205 1.870 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 162.291 User time (sec): 161.399 System time (sec): 0.892 Elapsed time (sec): 162.610 Maximum memory used (kb): 897384. Average memory used (kb): N/A Minor page faults: 162093 Major page faults: 0 Voluntary context switches: 3178