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 20:55:24 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 0.469 0.231 0.482- 5 1.62 6 1.64 2 0.558 0.465 0.381- 6 1.67 8 1.72 3 0.331 0.372 0.667- 7 1.63 5 1.72 4 0.318 0.645 0.584- 18 0.98 7 1.76 5 0.331 0.232 0.567- 9 1.47 10 1.48 1 1.62 3 1.72 6 0.603 0.315 0.438- 11 1.49 12 1.49 1 1.64 2 1.67 7 0.277 0.522 0.703- 13 1.52 14 1.52 3 1.63 4 1.76 8 0.512 0.630 0.401- 16 1.47 17 1.50 2 1.72 9 0.328 0.117 0.659- 5 1.47 10 0.215 0.239 0.477- 5 1.48 11 0.668 0.239 0.328- 6 1.49 12 0.694 0.331 0.555- 6 1.49 13 0.126 0.506 0.713- 7 1.52 14 0.344 0.549 0.837- 7 1.52 15 0.365 0.766 0.372- 16 0.568 0.694 0.281- 8 1.47 17 0.582 0.679 0.524- 8 1.50 18 0.320 0.740 0.563- 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) 0.468957740 0.230747960 0.481813600 0.558309710 0.465221420 0.380554960 0.331350300 0.372018360 0.667349980 0.318367190 0.644966160 0.584268460 0.331159580 0.232019460 0.567341990 0.602770600 0.315064930 0.437720740 0.276870500 0.521594670 0.702835810 0.512126330 0.630022030 0.401036880 0.328262310 0.116684560 0.659021870 0.215042970 0.239076620 0.476516770 0.668297020 0.238961900 0.327674830 0.693554590 0.331232500 0.555277880 0.125860550 0.505536690 0.713311000 0.344444550 0.548909210 0.836586160 0.364794930 0.766151420 0.371562550 0.567645570 0.694415390 0.280853180 0.581968610 0.679426540 0.523943360 0.320303090 0.740468130 0.563388000 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) 0.46895774 0.23074796 0.48181360 0.55830971 0.46522142 0.38055496 0.33135030 0.37201836 0.66734998 0.31836719 0.64496616 0.58426846 0.33115958 0.23201946 0.56734199 0.60277060 0.31506493 0.43772074 0.27687050 0.52159467 0.70283581 0.51212633 0.63002203 0.40103688 0.32826231 0.11668456 0.65902187 0.21504297 0.23907662 0.47651677 0.66829702 0.23896190 0.32767483 0.69355459 0.33123250 0.55527788 0.12586055 0.50553669 0.71331100 0.34444455 0.54890921 0.83658616 0.36479493 0.76615142 0.37156255 0.56764557 0.69441539 0.28085318 0.58196861 0.67942654 0.52394336 0.32030309 0.74046813 0.56338800 position of ions in cartesian coordinates (Angst): 4.68957740 2.30747960 4.81813600 5.58309710 4.65221420 3.80554960 3.31350300 3.72018360 6.67349980 3.18367190 6.44966160 5.84268460 3.31159580 2.32019460 5.67341990 6.02770600 3.15064930 4.37720740 2.76870500 5.21594670 7.02835810 5.12126330 6.30022030 4.01036880 3.28262310 1.16684560 6.59021870 2.15042970 2.39076620 4.76516770 6.68297020 2.38961900 3.27674830 6.93554590 3.31232500 5.55277880 1.25860550 5.05536690 7.13311000 3.44444550 5.48909210 8.36586160 3.64794930 7.66151420 3.71562550 5.67645570 6.94415390 2.80853180 5.81968610 6.79426540 5.23943360 3.20303090 7.40468130 5.63388000 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1347 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3586847E+03 (-0.1425181E+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 = 882.42775396 -Hartree energ DENC = -2690.81358868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21055242 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01328079 eigenvalues EBANDS = -264.85157458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 358.68468032 eV energy without entropy = 358.69796111 energy(sigma->0) = 358.68910725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3524899E+03 (-0.3396467E+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 = 882.42775396 -Hartree energ DENC = -2690.81358868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21055242 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00330138 eigenvalues EBANDS = -617.35808393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6.19475314 eV energy without entropy = 6.19145175 energy(sigma->0) = 6.19365268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9860495E+02 (-0.9812205E+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 = 882.42775396 -Hartree energ DENC = -2690.81358868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21055242 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01246004 eigenvalues EBANDS = -715.97218898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.41019325 eV energy without entropy = -92.42265329 energy(sigma->0) = -92.41434659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4769201E+01 (-0.4753579E+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 = 882.42775396 -Hartree energ DENC = -2690.81358868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21055242 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -720.74052680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.17939468 eV energy without entropy = -97.19099112 energy(sigma->0) = -97.18326016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1028443E+00 (-0.1027903E+00) number of electron 50.0000080 magnetization augmentation part 2.6741075 magnetization Broyden mixing: rms(total) = 0.21292E+01 rms(broyden)= 0.21280E+01 rms(prec ) = 0.26502E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2690.81358868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21055242 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159610 eigenvalues EBANDS = -720.84337081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.28223902 eV energy without entropy = -97.29383512 energy(sigma->0) = -97.28610439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8407082E+01 (-0.3140089E+01) number of electron 50.0000069 magnetization augmentation part 2.0788390 magnetization Broyden mixing: rms(total) = 0.10977E+01 rms(broyden)= 0.10973E+01 rms(prec ) = 0.12288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 1.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2790.22767326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.75399658 PAW double counting = 2945.71700702 -2884.02356392 entropy T*S EENTRO = 0.01159827 eigenvalues EBANDS = -618.16942695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.87515711 eV energy without entropy = -88.88675539 energy(sigma->0) = -88.87902321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7225594E+00 (-0.1621807E+00) number of electron 50.0000068 magnetization augmentation part 2.0077912 magnetization Broyden mixing: rms(total) = 0.47422E+00 rms(broyden)= 0.47417E+00 rms(prec ) = 0.58127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2399 1.1020 1.3778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2809.57796948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.40911238 PAW double counting = 4256.90280508 -4195.24029287 entropy T*S EENTRO = 0.01159909 eigenvalues EBANDS = -599.72075704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.15259770 eV energy without entropy = -88.16419679 energy(sigma->0) = -88.15646406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3599557E+00 (-0.6462987E-01) number of electron 50.0000068 magnetization augmentation part 2.0300644 magnetization Broyden mixing: rms(total) = 0.16760E+00 rms(broyden)= 0.16758E+00 rms(prec ) = 0.22744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 2.1456 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2823.87690293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.60451673 PAW double counting = 4876.27524853 -4814.60917198 entropy T*S EENTRO = 0.01159866 eigenvalues EBANDS = -586.26083617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.79264200 eV energy without entropy = -87.80424066 energy(sigma->0) = -87.79650822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7964721E-01 (-0.1363562E-01) number of electron 50.0000069 magnetization augmentation part 2.0260035 magnetization Broyden mixing: rms(total) = 0.45392E-01 rms(broyden)= 0.45365E-01 rms(prec ) = 0.84996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 2.3302 1.0417 1.0417 1.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2839.39400853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.57874900 PAW double counting = 5092.80026683 -5031.20119855 entropy T*S EENTRO = 0.01159912 eigenvalues EBANDS = -571.57130780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.71299478 eV energy without entropy = -87.72459390 energy(sigma->0) = -87.71686115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6660939E-02 (-0.2501126E-02) number of electron 50.0000069 magnetization augmentation part 2.0205359 magnetization Broyden mixing: rms(total) = 0.28366E-01 rms(broyden)= 0.28358E-01 rms(prec ) = 0.55106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 2.2215 2.2215 0.9540 1.0973 1.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2845.54252524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84964772 PAW double counting = 5111.78662601 -5050.19324915 entropy T*S EENTRO = 0.01159955 eigenvalues EBANDS = -565.68133788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.70633384 eV energy without entropy = -87.71793339 energy(sigma->0) = -87.71020036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3419160E-02 (-0.1307895E-02) number of electron 50.0000068 magnetization augmentation part 2.0253642 magnetization Broyden mixing: rms(total) = 0.16448E-01 rms(broyden)= 0.16437E-01 rms(prec ) = 0.34462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 2.4070 2.2917 0.9225 0.9225 1.0599 1.0599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2848.22676891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.87619880 PAW double counting = 5065.71929357 -5004.09930614 entropy T*S EENTRO = 0.01159969 eigenvalues EBANDS = -563.05367516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.70975300 eV energy without entropy = -87.72135269 energy(sigma->0) = -87.71361957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1157386E-02 (-0.2132692E-03) number of electron 50.0000068 magnetization augmentation part 2.0231836 magnetization Broyden mixing: rms(total) = 0.11670E-01 rms(broyden)= 0.11668E-01 rms(prec ) = 0.25559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 2.6230 2.6230 0.9416 1.2458 1.2458 1.0685 1.0685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2849.97718812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94065238 PAW double counting = 5070.75744840 -5009.13768893 entropy T*S EENTRO = 0.01159974 eigenvalues EBANDS = -561.36863902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.71091039 eV energy without entropy = -87.72251013 energy(sigma->0) = -87.71477697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.4861630E-02 (-0.5917462E-03) number of electron 50.0000069 magnetization augmentation part 2.0238357 magnetization Broyden mixing: rms(total) = 0.11495E-01 rms(broyden)= 0.11487E-01 rms(prec ) = 0.17911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 3.1448 2.4662 1.8063 0.9272 1.0816 1.0816 0.9563 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2851.94230949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96503152 PAW double counting = 5060.07838856 -4998.44476233 entropy T*S EENTRO = 0.01159973 eigenvalues EBANDS = -559.44662517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.71577202 eV energy without entropy = -87.72737175 energy(sigma->0) = -87.71963860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1705197E-02 (-0.1507971E-03) number of electron 50.0000069 magnetization augmentation part 2.0224311 magnetization Broyden mixing: rms(total) = 0.54169E-02 rms(broyden)= 0.54151E-02 rms(prec ) = 0.97846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 3.5197 2.6721 1.8469 1.0678 1.0678 0.9563 0.9563 1.0412 1.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2852.76436503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98492248 PAW double counting = 5063.65135329 -5002.01983199 entropy T*S EENTRO = 0.01159978 eigenvalues EBANDS = -558.64406089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.71747722 eV energy without entropy = -87.72907700 energy(sigma->0) = -87.72134381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2007399E-02 (-0.1384654E-03) number of electron 50.0000068 magnetization augmentation part 2.0230966 magnetization Broyden mixing: rms(total) = 0.55276E-02 rms(broyden)= 0.55223E-02 rms(prec ) = 0.83833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6789 4.6643 2.6099 2.2266 0.9929 0.9929 1.2660 0.9702 0.9702 1.0479 1.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.07787741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97932555 PAW double counting = 5059.90741953 -4998.27436661 entropy T*S EENTRO = 0.01159982 eigenvalues EBANDS = -558.32849065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.71948462 eV energy without entropy = -87.73108443 energy(sigma->0) = -87.72335122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1525840E-02 (-0.3451372E-04) number of electron 50.0000068 magnetization augmentation part 2.0224780 magnetization Broyden mixing: rms(total) = 0.29876E-02 rms(broyden)= 0.29867E-02 rms(prec ) = 0.45215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6859 5.2756 2.6746 2.3115 1.0095 1.0095 1.0413 1.0413 1.1684 1.1684 1.0296 0.8149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.44419310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98600617 PAW double counting = 5063.91202092 -5002.28055304 entropy T*S EENTRO = 0.01159984 eigenvalues EBANDS = -557.96879640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72101046 eV energy without entropy = -87.73261029 energy(sigma->0) = -87.72487707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.6062182E-03 (-0.1835034E-04) number of electron 50.0000068 magnetization augmentation part 2.0225837 magnetization Broyden mixing: rms(total) = 0.13131E-02 rms(broyden)= 0.13108E-02 rms(prec ) = 0.23784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8076 6.2488 2.7173 2.6321 1.8714 0.9985 0.9985 1.1014 1.1014 1.0344 1.0344 1.0794 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.47516589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98359287 PAW double counting = 5063.78562603 -5002.15393234 entropy T*S EENTRO = 0.01159982 eigenvalues EBANDS = -557.93624231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72161667 eV energy without entropy = -87.73321649 energy(sigma->0) = -87.72548328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.7871530E-03 (-0.1199427E-04) number of electron 50.0000068 magnetization augmentation part 2.0229246 magnetization Broyden mixing: rms(total) = 0.16186E-02 rms(broyden)= 0.16178E-02 rms(prec ) = 0.21705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8090 6.7796 3.0719 2.5209 2.0660 0.9887 0.9887 1.2453 1.0042 1.0042 1.0625 1.0625 0.8791 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.44173892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97814284 PAW double counting = 5062.78354779 -5001.15119483 entropy T*S EENTRO = 0.01159980 eigenvalues EBANDS = -557.96566567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72240383 eV energy without entropy = -87.73400363 energy(sigma->0) = -87.72627043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.1206427E-03 (-0.7444370E-06) number of electron 50.0000068 magnetization augmentation part 2.0229002 magnetization Broyden mixing: rms(total) = 0.10252E-02 rms(broyden)= 0.10252E-02 rms(prec ) = 0.13967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8667 7.1179 3.5256 2.5298 2.2117 1.5454 1.0357 1.0357 1.1358 1.1358 1.0509 1.0509 0.9369 0.9369 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.44363587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97786852 PAW double counting = 5063.04340106 -5001.41112700 entropy T*S EENTRO = 0.01159981 eigenvalues EBANDS = -557.96353614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72252447 eV energy without entropy = -87.73412428 energy(sigma->0) = -87.72639107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1721552E-03 (-0.6892036E-05) number of electron 50.0000068 magnetization augmentation part 2.0227265 magnetization Broyden mixing: rms(total) = 0.92620E-03 rms(broyden)= 0.92489E-03 rms(prec ) = 0.12004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8352 7.2713 3.8230 2.5533 2.3186 1.5529 1.0897 1.0897 0.9894 0.9894 1.0605 1.0605 1.0025 1.0025 0.8625 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.44712588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97813910 PAW double counting = 5063.51049186 -5001.87835157 entropy T*S EENTRO = 0.01159982 eigenvalues EBANDS = -557.96035511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72269663 eV energy without entropy = -87.73429645 energy(sigma->0) = -87.72656323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1764513E-04 (-0.6965237E-06) number of electron 50.0000068 magnetization augmentation part 2.0227573 magnetization Broyden mixing: rms(total) = 0.39205E-03 rms(broyden)= 0.39192E-03 rms(prec ) = 0.51728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8822 7.5737 4.1641 2.5609 2.5609 1.8888 1.1098 1.1098 1.0082 1.0082 1.3264 1.0663 1.0663 0.9631 0.9631 0.8595 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.44037746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97782964 PAW double counting = 5063.24675245 -5001.61446768 entropy T*S EENTRO = 0.01159982 eigenvalues EBANDS = -557.96695618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72271427 eV energy without entropy = -87.73431409 energy(sigma->0) = -87.72658088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.3786751E-04 (-0.9846731E-06) number of electron 50.0000068 magnetization augmentation part 2.0227795 magnetization Broyden mixing: rms(total) = 0.23169E-03 rms(broyden)= 0.23117E-03 rms(prec ) = 0.30014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8931 7.7371 4.5495 2.8302 2.5180 2.1213 1.5764 1.0572 1.0572 0.9929 0.9929 1.0371 1.0371 1.0041 1.0041 0.9108 0.9108 0.8463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.43499774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97781259 PAW double counting = 5063.15667271 -5001.52435907 entropy T*S EENTRO = 0.01159981 eigenvalues EBANDS = -557.97238558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72275214 eV energy without entropy = -87.73435195 energy(sigma->0) = -87.72661874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1074155E-04 (-0.2335191E-06) number of electron 50.0000068 magnetization augmentation part 2.0227872 magnetization Broyden mixing: rms(total) = 0.21458E-03 rms(broyden)= 0.21452E-03 rms(prec ) = 0.27345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8870 7.8144 4.8195 3.0010 2.5470 2.0775 1.7430 1.0771 1.0771 1.0143 1.0143 1.0917 1.0917 0.9956 0.9956 0.9613 0.9613 0.8976 0.7855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.43626693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97795336 PAW double counting = 5063.14127461 -5001.50903279 entropy T*S EENTRO = 0.01159981 eigenvalues EBANDS = -557.97119609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72276288 eV energy without entropy = -87.73436269 energy(sigma->0) = -87.72662948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.1950444E-05 (-0.6586666E-07) number of electron 50.0000068 magnetization augmentation part 2.0227872 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 882.42775396 -Hartree energ DENC = -2853.43726091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97795178 PAW double counting = 5063.14740256 -5001.51521499 entropy T*S EENTRO = 0.01159982 eigenvalues EBANDS = -557.97014825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72276483 eV energy without entropy = -87.73436465 energy(sigma->0) = -87.72663144 -------------------------------------------------------------------------------------------------------- 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 -79.9050 2 -79.6836 3 -79.6848 4 -79.6338 5 -93.4240 6 -93.2924 7 -93.4171 8 -93.3628 9 -40.0586 10 -40.0280 11 -39.7984 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.984 0.005 4.225 2 1.235 2.928 0.004 4.167 3 1.236 2.949 0.004 4.190 4 1.232 2.932 0.006 4.171 5 0.674 0.940 0.286 1.900 6 0.671 0.940 0.294 1.905 7 0.663 0.891 0.265 1.819 8 0.678 0.842 0.162 1.682 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.148 0.001 0.000 0.148 14 0.147 0.001 0.000 0.148 15 0.118 0.000 0.000 0.118 16 0.153 0.001 0.000 0.154 17 0.149 0.001 0.000 0.149 18 0.144 0.006 0.000 0.150 -------------------------------------------------- tot 9.09 15.42 1.03 25.54 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 167.863 User time (sec): 166.951 System time (sec): 0.912 Elapsed time (sec): 168.000 Maximum memory used (kb): 890872. Average memory used (kb): N/A Minor page faults: 182816 Major page faults: 0 Voluntary context switches: 3221