vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:02:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.236 0.475- 5 1.64 6 1.65 2 0.544 0.475 0.374- 6 1.64 8 1.65 3 0.334 0.377 0.661- 5 1.64 7 1.64 4 0.281 0.635 0.601- 18 0.98 7 1.64 5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.267 0.517 0.715- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.529 0.639 0.380- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.323 0.123 0.648- 5 1.49 10 0.213 0.253 0.470- 5 1.49 11 0.667 0.259 0.323- 6 1.49 12 0.683 0.354 0.551- 6 1.49 13 0.121 0.498 0.737- 7 1.49 14 0.341 0.554 0.839- 7 1.49 15 0.387 0.677 0.358- 8 1.48 16 0.614 0.699 0.274- 8 1.49 17 0.575 0.690 0.513- 8 1.50 18 0.339 0.713 0.616- 4 0.98 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) 0.467996800 0.236058760 0.475194050 0.544349680 0.474812820 0.374146850 0.333510300 0.376773700 0.660751690 0.280927410 0.634516190 0.601326380 0.329341150 0.244699020 0.563091400 0.595818470 0.330795780 0.432040800 0.267291900 0.516965940 0.715200060 0.528502470 0.638531030 0.380271010 0.322907510 0.122702970 0.648451890 0.212917520 0.252607950 0.469779380 0.666814200 0.259483650 0.322828910 0.683466020 0.353987580 0.550697460 0.121341450 0.498127020 0.737322460 0.340789490 0.553712680 0.839334760 0.386971930 0.676671720 0.357963900 0.613646310 0.698622640 0.274317500 0.574847950 0.690448380 0.512780390 0.338645570 0.713000120 0.615559110 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) 0.46799680 0.23605876 0.47519405 0.54434968 0.47481282 0.37414685 0.33351030 0.37677370 0.66075169 0.28092741 0.63451619 0.60132638 0.32934115 0.24469902 0.56309140 0.59581847 0.33079578 0.43204080 0.26729190 0.51696594 0.71520006 0.52850247 0.63853103 0.38027101 0.32290751 0.12270297 0.64845189 0.21291752 0.25260795 0.46977938 0.66681420 0.25948365 0.32282891 0.68346602 0.35398758 0.55069746 0.12134145 0.49812702 0.73732246 0.34078949 0.55371268 0.83933476 0.38697193 0.67667172 0.35796390 0.61364631 0.69862264 0.27431750 0.57484795 0.69044838 0.51278039 0.33864557 0.71300012 0.61555911 position of ions in cartesian coordinates (Angst): 4.67996800 2.36058760 4.75194050 5.44349680 4.74812820 3.74146850 3.33510300 3.76773700 6.60751690 2.80927410 6.34516190 6.01326380 3.29341150 2.44699020 5.63091400 5.95818470 3.30795780 4.32040800 2.67291900 5.16965940 7.15200060 5.28502470 6.38531030 3.80271010 3.22907510 1.22702970 6.48451890 2.12917520 2.52607950 4.69779380 6.66814200 2.59483650 3.22828910 6.83466020 3.53987580 5.50697460 1.21341450 4.98127020 7.37322460 3.40789490 5.53712680 8.39334760 3.86971930 6.76671720 3.57963900 6.13646310 6.98622640 2.74317500 5.74847950 6.90448380 5.12780390 3.38645570 7.13000120 6.15559110 -------------------------------------------------------------------------------------------------------- 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 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3678947E+03 (-0.1429332E+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 = 911.95655979 -Hartree energ DENC = -2706.60445234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90538920 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00448894 eigenvalues EBANDS = -270.08317533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.89465037 eV energy without entropy = 367.89913931 energy(sigma->0) = 367.89614669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3632692E+03 (-0.3484666E+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 = 911.95655979 -Hartree energ DENC = -2706.60445234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90538920 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00419922 eigenvalues EBANDS = -633.36107255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.62544132 eV energy without entropy = 4.62124210 energy(sigma->0) = 4.62404158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1002966E+03 (-0.9996059E+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 = 911.95655979 -Hartree energ DENC = -2706.60445234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90538920 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01798593 eigenvalues EBANDS = -733.67149612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67119554 eV energy without entropy = -95.68918147 energy(sigma->0) = -95.67719085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4478312E+01 (-0.4468123E+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 = 911.95655979 -Hartree energ DENC = -2706.60445234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90538920 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02478442 eigenvalues EBANDS = -738.15660673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14950767 eV energy without entropy = -100.17429209 energy(sigma->0) = -100.15776914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8721115E-01 (-0.8716863E-01) number of electron 49.9999889 magnetization augmentation part 2.6697743 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01 rms(prec ) = 0.27331E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2706.60445234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90538920 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02433577 eigenvalues EBANDS = -738.24336924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23671882 eV energy without entropy = -100.26105459 energy(sigma->0) = -100.24483075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8593148E+01 (-0.3093056E+01) number of electron 49.9999906 magnetization augmentation part 2.1086535 magnetization Broyden mixing: rms(total) = 0.11693E+01 rms(broyden)= 0.11690E+01 rms(prec ) = 0.13035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2809.55293545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63468166 PAW double counting = 3107.82096637 -3046.23472120 entropy T*S EENTRO = 0.01942428 eigenvalues EBANDS = -631.92269754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64357089 eV energy without entropy = -91.66299517 energy(sigma->0) = -91.65004565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8260814E+00 (-0.1815383E+00) number of electron 49.9999909 magnetization augmentation part 2.0214885 magnetization Broyden mixing: rms(total) = 0.48385E+00 rms(broyden)= 0.48378E+00 rms(prec ) = 0.59159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 1.1367 1.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2835.83029092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71704949 PAW double counting = 4737.99434332 -4676.52438729 entropy T*S EENTRO = 0.01869034 eigenvalues EBANDS = -606.78460542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81748949 eV energy without entropy = -90.83617983 energy(sigma->0) = -90.82371960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3887079E+00 (-0.5662930E-01) number of electron 49.9999908 magnetization augmentation part 2.0447149 magnetization Broyden mixing: rms(total) = 0.16832E+00 rms(broyden)= 0.16831E+00 rms(prec ) = 0.23075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2041 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2850.99944207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95541548 PAW double counting = 5452.83942867 -5391.37167029 entropy T*S EENTRO = 0.01799553 eigenvalues EBANDS = -592.46221988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42878158 eV energy without entropy = -90.44677711 energy(sigma->0) = -90.43478009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8977210E-01 (-0.1399367E-01) number of electron 49.9999908 magnetization augmentation part 2.0479902 magnetization Broyden mixing: rms(total) = 0.43647E-01 rms(broyden)= 0.43623E-01 rms(prec ) = 0.87629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 2.3555 1.1082 1.1082 1.4311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2867.27852126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99141222 PAW double counting = 5762.40118643 -5700.98956502 entropy T*S EENTRO = 0.01787285 eigenvalues EBANDS = -577.07310570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33900948 eV energy without entropy = -90.35688233 energy(sigma->0) = -90.34496710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.6614764E-02 (-0.4481893E-02) number of electron 49.9999908 magnetization augmentation part 2.0372619 magnetization Broyden mixing: rms(total) = 0.31679E-01 rms(broyden)= 0.31666E-01 rms(prec ) = 0.55220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 2.2831 2.2831 0.9063 1.1140 1.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2875.98112528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35148964 PAW double counting = 5795.80157409 -5734.40296000 entropy T*S EENTRO = 0.01751000 eigenvalues EBANDS = -568.71059416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33239472 eV energy without entropy = -90.34990471 energy(sigma->0) = -90.33823138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3665086E-02 (-0.7084424E-03) number of electron 49.9999908 magnetization augmentation part 2.0392016 magnetization Broyden mixing: rms(total) = 0.15316E-01 rms(broyden)= 0.15314E-01 rms(prec ) = 0.34042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 2.6925 1.9760 1.0856 1.0856 1.2135 1.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2877.48415904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32356205 PAW double counting = 5745.71531320 -5684.28483639 entropy T*S EENTRO = 0.01744557 eigenvalues EBANDS = -567.21509618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33605980 eV energy without entropy = -90.35350538 energy(sigma->0) = -90.34187499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3265330E-02 (-0.6490967E-03) number of electron 49.9999908 magnetization augmentation part 2.0430567 magnetization Broyden mixing: rms(total) = 0.12220E-01 rms(broyden)= 0.12211E-01 rms(prec ) = 0.23043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 2.6916 2.6060 0.9535 1.1425 1.1425 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2879.91797496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39255974 PAW double counting = 5743.07464204 -5681.63147577 entropy T*S EENTRO = 0.01751046 eigenvalues EBANDS = -564.86629762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33932513 eV energy without entropy = -90.35683559 energy(sigma->0) = -90.34516195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.3000132E-02 (-0.1075739E-03) number of electron 49.9999908 magnetization augmentation part 2.0429941 magnetization Broyden mixing: rms(total) = 0.81062E-02 rms(broyden)= 0.81056E-02 rms(prec ) = 0.15242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6919 3.5916 2.4615 2.1460 0.9309 1.0893 1.0893 1.1132 1.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2880.73812029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36983713 PAW double counting = 5720.89621432 -5659.44727341 entropy T*S EENTRO = 0.01738522 eigenvalues EBANDS = -564.03207921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34232527 eV energy without entropy = -90.35971048 energy(sigma->0) = -90.34812034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3083159E-02 (-0.1736047E-03) number of electron 49.9999908 magnetization augmentation part 2.0410820 magnetization Broyden mixing: rms(total) = 0.59646E-02 rms(broyden)= 0.59605E-02 rms(prec ) = 0.95214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7328 4.3771 2.5040 2.4092 1.1491 1.1491 1.0533 0.8903 1.0317 1.0317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.31478401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41174040 PAW double counting = 5735.63826213 -5674.19109215 entropy T*S EENTRO = 0.01727602 eigenvalues EBANDS = -562.49852181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34540842 eV energy without entropy = -90.36268445 energy(sigma->0) = -90.35116710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) :-0.2555481E-02 (-0.6143101E-04) number of electron 49.9999908 magnetization augmentation part 2.0404000 magnetization Broyden mixing: rms(total) = 0.37911E-02 rms(broyden)= 0.37892E-02 rms(prec ) = 0.56746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 5.2177 2.6860 2.2558 1.0619 1.0619 1.4107 1.0920 1.0920 0.9142 0.8246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.75075497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41928019 PAW double counting = 5738.06380990 -5676.61908421 entropy T*S EENTRO = 0.01729750 eigenvalues EBANDS = -562.07022331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34796391 eV energy without entropy = -90.36526141 energy(sigma->0) = -90.35372974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9972622E-03 (-0.3635559E-04) number of electron 49.9999908 magnetization augmentation part 2.0415455 magnetization Broyden mixing: rms(total) = 0.33189E-02 rms(broyden)= 0.33170E-02 rms(prec ) = 0.46929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8250 5.7606 2.8909 2.5637 1.7059 1.1262 1.1262 1.0426 1.0426 0.8985 0.9589 0.9589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.70224278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40879673 PAW double counting = 5733.93102219 -5672.48330628 entropy T*S EENTRO = 0.01729709 eigenvalues EBANDS = -562.11223911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34896117 eV energy without entropy = -90.36625826 energy(sigma->0) = -90.35472686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.9779646E-03 (-0.1584276E-04) number of electron 49.9999908 magnetization augmentation part 2.0420051 magnetization Broyden mixing: rms(total) = 0.20581E-02 rms(broyden)= 0.20575E-02 rms(prec ) = 0.27497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8336 6.3199 3.0084 2.5129 2.0237 1.0011 1.0011 1.1067 1.1067 1.1374 0.8968 0.9443 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.77131615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40748336 PAW double counting = 5734.93779038 -5673.48967707 entropy T*S EENTRO = 0.01727639 eigenvalues EBANDS = -562.04320703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34993913 eV energy without entropy = -90.36721553 energy(sigma->0) = -90.35569793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2503189E-03 (-0.9500308E-05) number of electron 49.9999908 magnetization augmentation part 2.0417109 magnetization Broyden mixing: rms(total) = 0.12644E-02 rms(broyden)= 0.12630E-02 rms(prec ) = 0.16880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9101 6.8305 3.5540 2.5515 2.2224 1.4267 0.9887 0.9887 0.9316 0.9316 1.0872 1.0872 1.1154 1.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.75078378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40583551 PAW double counting = 5735.34520350 -5673.89705926 entropy T*S EENTRO = 0.01725924 eigenvalues EBANDS = -562.06235565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35018945 eV energy without entropy = -90.36744869 energy(sigma->0) = -90.35594253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 495 total energy-change (2. order) :-0.1970041E-03 (-0.2271675E-05) number of electron 49.9999908 magnetization augmentation part 2.0416130 magnetization Broyden mixing: rms(total) = 0.47640E-03 rms(broyden)= 0.47616E-03 rms(prec ) = 0.66058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9407 7.3355 3.9545 2.6090 2.3685 1.7592 0.9913 0.9913 1.1362 1.1362 1.0518 1.0518 0.9494 0.9175 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.73319310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40508583 PAW double counting = 5735.73300154 -5674.28479504 entropy T*S EENTRO = 0.01725428 eigenvalues EBANDS = -562.07945095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35038646 eV energy without entropy = -90.36764074 energy(sigma->0) = -90.35613788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.7381344E-04 (-0.1344845E-05) number of electron 49.9999908 magnetization augmentation part 2.0414912 magnetization Broyden mixing: rms(total) = 0.34884E-03 rms(broyden)= 0.34858E-03 rms(prec ) = 0.45838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9394 7.5808 4.1646 2.7440 2.2651 1.6949 1.0227 1.0227 1.2281 1.2281 1.1281 1.1281 1.1005 0.9534 0.9534 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.74177275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40601277 PAW double counting = 5736.34514765 -5674.89729528 entropy T*S EENTRO = 0.01725466 eigenvalues EBANDS = -562.07151830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35046027 eV energy without entropy = -90.36771493 energy(sigma->0) = -90.35621182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.3071208E-04 (-0.4820532E-06) number of electron 49.9999908 magnetization augmentation part 2.0414287 magnetization Broyden mixing: rms(total) = 0.45863E-03 rms(broyden)= 0.45855E-03 rms(prec ) = 0.56892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9637 7.6909 4.3112 2.4890 2.4302 2.4302 1.8597 1.0046 1.0046 1.1950 1.1950 1.0433 1.0433 0.9004 0.9004 0.9608 0.9608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.74324996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40620260 PAW double counting = 5736.44755968 -5675.00001123 entropy T*S EENTRO = 0.01725769 eigenvalues EBANDS = -562.06996075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35049098 eV energy without entropy = -90.36774867 energy(sigma->0) = -90.35624354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.2033914E-04 (-0.4707224E-06) number of electron 49.9999908 magnetization augmentation part 2.0414711 magnetization Broyden mixing: rms(total) = 0.48083E-03 rms(broyden)= 0.48078E-03 rms(prec ) = 0.59447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9295 7.7747 4.6792 2.7463 2.6193 2.0314 1.7432 1.0197 1.0197 1.1294 1.1294 1.0346 1.0346 1.0478 1.0478 0.9397 0.9397 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.73140448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40554505 PAW double counting = 5735.74708577 -5674.29953026 entropy T*S EENTRO = 0.01726094 eigenvalues EBANDS = -562.08117932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35051132 eV energy without entropy = -90.36777226 energy(sigma->0) = -90.35626497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1278606E-05 (-0.1455675E-06) number of electron 49.9999908 magnetization augmentation part 2.0414711 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.95655979 -Hartree energ DENC = -2882.72690226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40534568 PAW double counting = 5735.57816296 -5674.13048007 entropy T*S EENTRO = 0.01725923 eigenvalues EBANDS = -562.08560913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35051260 eV energy without entropy = -90.36777183 energy(sigma->0) = -90.35626568 -------------------------------------------------------------------------------------------------------- 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 -79.6272 2 -79.6332 3 -79.6824 4 -79.6839 5 -93.1329 6 -93.0595 7 -93.0018 8 -92.6833 9 -39.6714 10 -39.6516 11 -39.5954 12 -39.5886 13 -39.5669 14 -39.6650 15 -39.6259 16 -39.5955 17 -39.7218 18 -43.8855 E-fermi : -5.7382 XC(G=0): -2.6446 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2201 2.00000 2 -23.9804 2.00000 3 -23.6369 2.00000 4 -23.3099 2.00000 5 -14.0370 2.00000 6 -13.4364 2.00000 7 -12.5820 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0.926E+01 0.238E+02 0.356E+02 -.967E-03 -.167E-03 -.126E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67997 2.36059 4.75194 0.036363 0.082061 0.011106 5.44350 4.74813 3.74147 -0.047721 0.028816 -0.018298 3.33510 3.76774 6.60752 -0.066535 -0.074216 -0.006359 2.80927 6.34516 6.01326 0.375080 0.870479 -0.068412 3.29341 2.44699 5.63091 0.008376 -0.003999 0.018096 5.95818 3.30796 4.32041 -0.019882 -0.053405 -0.003799 2.67292 5.16966 7.15200 -0.053508 -0.148637 0.188711 5.28502 6.38531 3.80271 0.104914 -0.026085 -0.037512 3.22908 1.22703 6.48452 -0.014517 0.029803 -0.030283 2.12918 2.52608 4.69779 0.053570 0.003718 0.056921 6.66814 2.59484 3.22829 0.013345 -0.015730 0.019845 6.83466 3.53988 5.50697 -0.027997 -0.016536 -0.024006 1.21341 4.98127 7.37322 0.032440 -0.091554 0.033659 3.40789 5.53713 8.39335 -0.020706 0.027533 0.024611 3.86972 6.76672 3.57964 -0.042786 0.017728 -0.065353 6.13646 6.98623 2.74318 0.077739 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1.243 2.947 0.010 4.201 5 0.671 0.954 0.305 1.930 6 0.671 0.956 0.308 1.935 7 0.674 0.966 0.306 1.945 8 0.687 0.981 0.206 1.874 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.149 0.005 0.000 0.154 -------------------------------------------------- tot 9.16 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): 163.475 User time (sec): 162.671 System time (sec): 0.804 Elapsed time (sec): 163.783 Maximum memory used (kb): 890848. Average memory used (kb): N/A Minor page faults: 172820 Major page faults: 0 Voluntary context switches: 4113