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 0.227 0.485- 5 1.63 6 1.63 2 0.561 0.459 0.384- 6 1.66 8 1.69 3 0.331 0.364 0.672- 7 1.62 5 1.70 4 0.337 0.619 0.567- 7 1.70 5 0.332 0.226 0.573- 9 1.47 10 1.48 1 1.63 3 1.70 6 0.604 0.308 0.440- 11 1.48 12 1.49 1 1.63 2 1.66 7 0.283 0.518 0.692- 14 1.53 13 1.54 3 1.62 4 1.70 8 0.508 0.614 0.426- 17 1.47 16 1.57 2 1.69 9 0.332 0.113 0.666- 5 1.47 10 0.216 0.230 0.482- 5 1.48 11 0.666 0.236 0.327- 6 1.48 12 0.696 0.325 0.555- 6 1.49 13 0.130 0.513 0.701- 7 1.54 14 0.344 0.555 0.828- 7 1.53 15 0.345 0.807 0.401- 16 0.540 0.690 0.292- 8 1.57 17 0.591 0.678 0.528- 8 1.47 18 0.324 0.791 0.513- 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) 0.469380360 0.227061120 0.485182780 0.561258810 0.458914780 0.384273220 0.330792620 0.364133520 0.672054150 0.337128210 0.618671000 0.566593210 0.332050280 0.226266350 0.572719180 0.603719180 0.308277770 0.440117500 0.283109550 0.517974160 0.692101000 0.508342240 0.613868290 0.425715710 0.332388770 0.112978780 0.665856300 0.215854030 0.230348500 0.481790040 0.665891700 0.235728630 0.326897680 0.696471980 0.324874490 0.555331950 0.129540650 0.512999810 0.700784530 0.344181790 0.555037400 0.827943870 0.344511110 0.807345900 0.400657590 0.539637200 0.689785120 0.291937060 0.591465930 0.677746420 0.528300120 0.324361740 0.790505930 0.512802110 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) 0.46938036 0.22706112 0.48518278 0.56125881 0.45891478 0.38427322 0.33079262 0.36413352 0.67205415 0.33712821 0.61867100 0.56659321 0.33205028 0.22626635 0.57271918 0.60371918 0.30827777 0.44011750 0.28310955 0.51797416 0.69210100 0.50834224 0.61386829 0.42571571 0.33238877 0.11297878 0.66585630 0.21585403 0.23034850 0.48179004 0.66589170 0.23572863 0.32689768 0.69647198 0.32487449 0.55533195 0.12954065 0.51299981 0.70078453 0.34418179 0.55503740 0.82794387 0.34451111 0.80734590 0.40065759 0.53963720 0.68978512 0.29193706 0.59146593 0.67774642 0.52830012 0.32436174 0.79050593 0.51280211 position of ions in cartesian coordinates (Angst): 4.69380360 2.27061120 4.85182780 5.61258810 4.58914780 3.84273220 3.30792620 3.64133520 6.72054150 3.37128210 6.18671000 5.66593210 3.32050280 2.26266350 5.72719180 6.03719180 3.08277770 4.40117500 2.83109550 5.17974160 6.92101000 5.08342240 6.13868290 4.25715710 3.32388770 1.12978780 6.65856300 2.15854030 2.30348500 4.81790040 6.65891700 2.35728630 3.26897680 6.96471980 3.24874490 5.55331950 1.29540650 5.12999810 7.00784530 3.44181790 5.55037400 8.27943870 3.44511110 8.07345900 4.00657590 5.39637200 6.89785120 2.91937060 5.91465930 6.77746420 5.28300120 3.24361740 7.90505930 5.12802110 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3607716E+03 (-0.1417334E+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 = 928.99323536 -Hartree energ DENC = -2743.22919453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.92057275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01379841 eigenvalues EBANDS = -256.62400534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 360.77162782 eV energy without entropy = 360.78542623 energy(sigma->0) = 360.77622729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3558129E+03 (-0.3427381E+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 = 928.99323536 -Hartree energ DENC = -2743.22919453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.92057275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00856734 eigenvalues EBANDS = -612.45932078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.95867812 eV energy without entropy = 4.95011078 energy(sigma->0) = 4.95582234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9710887E+02 (-0.9653657E+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 = 928.99323536 -Hartree energ DENC = -2743.22919453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.92057275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01613094 eigenvalues EBANDS = -709.57575800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.15019549 eV energy without entropy = -92.16632643 energy(sigma->0) = -92.15557247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4726567E+01 (-0.4705526E+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 = 928.99323536 -Hartree energ DENC = -2743.22919453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.92057275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01306655 eigenvalues EBANDS = -714.29926083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.87676271 eV energy without entropy = -96.88982926 energy(sigma->0) = -96.88111823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1057558E+00 (-0.1056874E+00) number of electron 49.9999973 magnetization augmentation part 2.6502194 magnetization Broyden mixing: rms(total) = 0.21494E+01 rms(broyden)= 0.21485E+01 rms(prec ) = 0.26823E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2743.22919453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.92057275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01290020 eigenvalues EBANDS = -714.40485024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.98251847 eV energy without entropy = -96.99541867 energy(sigma->0) = -96.98681853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8505756E+01 (-0.3266882E+01) number of electron 49.9999977 magnetization augmentation part 2.0116942 magnetization Broyden mixing: rms(total) = 0.11258E+01 rms(broyden)= 0.11253E+01 rms(prec ) = 0.12557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 1.0680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2844.24721235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.48419157 PAW double counting = 2970.17413212 -2908.42482545 entropy T*S EENTRO = 0.02519701 eigenvalues EBANDS = -610.11663173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.47676227 eV energy without entropy = -88.50195928 energy(sigma->0) = -88.48516127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7041687E+00 (-0.1838818E+00) number of electron 49.9999976 magnetization augmentation part 1.9640437 magnetization Broyden mixing: rms(total) = 0.49130E+00 rms(broyden)= 0.49124E+00 rms(prec ) = 0.59998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2219 1.0342 1.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2860.44690378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89171669 PAW double counting = 4258.61807213 -4196.83123697 entropy T*S EENTRO = 0.02558244 eigenvalues EBANDS = -594.65821063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.77259357 eV energy without entropy = -87.79817602 energy(sigma->0) = -87.78112106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3714460E+00 (-0.6445684E-01) number of electron 49.9999976 magnetization augmentation part 1.9785021 magnetization Broyden mixing: rms(total) = 0.17793E+00 rms(broyden)= 0.17791E+00 rms(prec ) = 0.24020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 2.1090 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2876.22880641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.13064593 PAW double counting = 4946.98772479 -4885.18183062 entropy T*S EENTRO = 0.02284157 eigenvalues EBANDS = -579.76010942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.40114762 eV energy without entropy = -87.42398919 energy(sigma->0) = -87.40876147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8709833E-01 (-0.1579214E-01) number of electron 49.9999976 magnetization augmentation part 1.9749527 magnetization Broyden mixing: rms(total) = 0.56329E-01 rms(broyden)= 0.56290E-01 rms(prec ) = 0.97170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.2625 1.0029 1.0029 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2891.56221336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07225238 PAW double counting = 5196.00303368 -5134.23841472 entropy T*S EENTRO = 0.02000115 eigenvalues EBANDS = -565.23709497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31404929 eV energy without entropy = -87.33405044 energy(sigma->0) = -87.32071634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.1099232E-01 (-0.2406596E-02) number of electron 49.9999976 magnetization augmentation part 1.9737299 magnetization Broyden mixing: rms(total) = 0.28027E-01 rms(broyden)= 0.28016E-01 rms(prec ) = 0.61287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 2.3166 1.6511 1.0161 1.0161 0.9157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2897.08887629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30583767 PAW double counting = 5214.46125594 -5152.70298780 entropy T*S EENTRO = 0.01938330 eigenvalues EBANDS = -559.92605635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.30305697 eV energy without entropy = -87.32244027 energy(sigma->0) = -87.30951807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.6796656E-03 (-0.7548607E-03) number of electron 49.9999976 magnetization augmentation part 1.9714017 magnetization Broyden mixing: rms(total) = 0.18238E-01 rms(broyden)= 0.18232E-01 rms(prec ) = 0.43742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.3981 2.3052 0.9398 0.9398 1.0940 1.0940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2900.23640219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.39865021 PAW double counting = 5203.14748035 -5141.38323854 entropy T*S EENTRO = 0.01861443 eigenvalues EBANDS = -556.87586812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.30237731 eV energy without entropy = -87.32099174 energy(sigma->0) = -87.30858212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.3153551E-02 (-0.5833999E-03) number of electron 49.9999976 magnetization augmentation part 1.9735442 magnetization Broyden mixing: rms(total) = 0.11683E-01 rms(broyden)= 0.11670E-01 rms(prec ) = 0.26239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 2.6177 2.6177 1.3033 1.0000 1.0000 1.0330 1.0330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2903.39732149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.45804896 PAW double counting = 5171.62305365 -5109.84116632 entropy T*S EENTRO = 0.01738724 eigenvalues EBANDS = -553.79391945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.30553086 eV energy without entropy = -87.32291810 energy(sigma->0) = -87.31132660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) :-0.4011652E-02 (-0.1841914E-03) number of electron 49.9999976 magnetization augmentation part 1.9737004 magnetization Broyden mixing: rms(total) = 0.74333E-02 rms(broyden)= 0.74296E-02 rms(prec ) = 0.15396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6248 3.4969 2.5486 1.9772 0.9662 0.9891 0.9891 1.0158 1.0158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2905.40962511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.49077809 PAW double counting = 5162.14700092 -5100.35762587 entropy T*S EENTRO = 0.01676826 eigenvalues EBANDS = -551.82522534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.30954251 eV energy without entropy = -87.32631077 energy(sigma->0) = -87.31513193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2993154E-02 (-0.1054450E-03) number of electron 49.9999976 magnetization augmentation part 1.9725304 magnetization Broyden mixing: rms(total) = 0.48455E-02 rms(broyden)= 0.48405E-02 rms(prec ) = 0.89421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 3.9421 2.5102 1.9674 1.0179 1.0179 1.0604 0.9680 0.9879 0.9879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2906.75635484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.51666913 PAW double counting = 5166.38371921 -5104.59257056 entropy T*S EENTRO = 0.01635305 eigenvalues EBANDS = -550.50873819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31253566 eV energy without entropy = -87.32888871 energy(sigma->0) = -87.31798668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2254801E-02 (-0.7024057E-04) number of electron 49.9999976 magnetization augmentation part 1.9730756 magnetization Broyden mixing: rms(total) = 0.45787E-02 rms(broyden)= 0.45751E-02 rms(prec ) = 0.72104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6777 4.5920 2.4485 2.2604 1.2613 1.2613 0.9466 1.0152 1.0152 0.9883 0.9883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2906.95367897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50909338 PAW double counting = 5165.51924637 -5103.72760651 entropy T*S EENTRO = 0.01629142 eigenvalues EBANDS = -550.30652271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31479046 eV energy without entropy = -87.33108188 energy(sigma->0) = -87.32022094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.1450590E-02 (-0.3470885E-04) number of electron 49.9999976 magnetization augmentation part 1.9731543 magnetization Broyden mixing: rms(total) = 0.25963E-02 rms(broyden)= 0.25946E-02 rms(prec ) = 0.41442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7544 5.6952 2.4994 2.4994 1.5783 0.9494 1.0085 1.0085 1.0199 1.0199 1.0102 1.0102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.19295919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.51118057 PAW double counting = 5169.64554360 -5107.85507040 entropy T*S EENTRO = 0.01634700 eigenvalues EBANDS = -550.06966918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31624105 eV energy without entropy = -87.33258805 energy(sigma->0) = -87.32169005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.6665048E-03 (-0.1249851E-04) number of electron 49.9999976 magnetization augmentation part 1.9726412 magnetization Broyden mixing: rms(total) = 0.13909E-02 rms(broyden)= 0.13897E-02 rms(prec ) = 0.24158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8179 6.3641 2.6288 2.6288 2.0440 1.1281 1.1281 0.9391 0.9391 1.0150 1.0150 0.9925 0.9925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.27177488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.51076695 PAW double counting = 5170.02078385 -5108.23071299 entropy T*S EENTRO = 0.01637632 eigenvalues EBANDS = -549.99073338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31690756 eV energy without entropy = -87.33328388 energy(sigma->0) = -87.32236633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.7494103E-03 (-0.1328061E-04) number of electron 49.9999976 magnetization augmentation part 1.9730291 magnetization Broyden mixing: rms(total) = 0.14397E-02 rms(broyden)= 0.14386E-02 rms(prec ) = 0.20009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8024 6.6468 3.1214 2.3532 2.0480 1.2372 0.9650 0.9650 1.0759 1.0759 1.0047 1.0047 0.9670 0.9670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.21192737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50502686 PAW double counting = 5169.15724572 -5107.36618782 entropy T*S EENTRO = 0.01644403 eigenvalues EBANDS = -550.04664495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31765697 eV energy without entropy = -87.33410100 energy(sigma->0) = -87.32313831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.1554250E-03 (-0.1319156E-05) number of electron 49.9999976 magnetization augmentation part 1.9729467 magnetization Broyden mixing: rms(total) = 0.74914E-03 rms(broyden)= 0.74900E-03 rms(prec ) = 0.10831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8566 6.7611 3.4154 2.4567 2.4567 1.6836 1.1090 1.1090 1.0442 0.9638 0.9638 1.0252 1.0252 0.9890 0.9890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.23412301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50577185 PAW double counting = 5169.43437275 -5107.64364177 entropy T*S EENTRO = 0.01646986 eigenvalues EBANDS = -550.02504863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31781239 eV energy without entropy = -87.33428225 energy(sigma->0) = -87.32330235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1949170E-03 (-0.7289241E-05) number of electron 49.9999976 magnetization augmentation part 1.9728339 magnetization Broyden mixing: rms(total) = 0.11862E-02 rms(broyden)= 0.11851E-02 rms(prec ) = 0.15169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8584 6.9713 4.0385 2.4523 2.4523 1.7556 1.0941 1.0941 0.9755 0.9755 1.0338 1.0338 1.1384 0.9898 0.9353 0.9353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.22210640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50535241 PAW double counting = 5168.99595365 -5107.20513757 entropy T*S EENTRO = 0.01651247 eigenvalues EBANDS = -550.03696842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31800731 eV energy without entropy = -87.33451978 energy(sigma->0) = -87.32351147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1878081E-04 (-0.1271881E-05) number of electron 49.9999976 magnetization augmentation part 1.9729174 magnetization Broyden mixing: rms(total) = 0.38494E-03 rms(broyden)= 0.38472E-03 rms(prec ) = 0.47962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8034 7.1585 4.0229 2.4877 2.3449 1.8556 1.0652 1.0652 0.9688 0.9688 1.0563 1.0563 0.9961 0.9961 0.9641 0.9236 0.9236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.20819055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50463329 PAW double counting = 5168.80165017 -5107.01055217 entropy T*S EENTRO = 0.01650966 eigenvalues EBANDS = -550.05046304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31802609 eV energy without entropy = -87.33453575 energy(sigma->0) = -87.32352931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1347469E-04 (-0.1016054E-05) number of electron 49.9999976 magnetization augmentation part 1.9729363 magnetization Broyden mixing: rms(total) = 0.19696E-03 rms(broyden)= 0.19649E-03 rms(prec ) = 0.26608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8804 7.6686 4.7276 2.6892 2.5986 1.9145 1.6521 1.0075 1.0075 0.9391 0.9391 1.0096 1.0096 1.0439 1.0439 0.9376 0.9376 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.21171113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50488401 PAW double counting = 5168.96348697 -5107.17247170 entropy T*S EENTRO = 0.01651103 eigenvalues EBANDS = -550.04712530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31803957 eV energy without entropy = -87.33455060 energy(sigma->0) = -87.32354324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1979024E-04 (-0.3059411E-06) number of electron 49.9999976 magnetization augmentation part 1.9729309 magnetization Broyden mixing: rms(total) = 0.19704E-03 rms(broyden)= 0.19695E-03 rms(prec ) = 0.25887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8649 7.8100 4.8890 2.8751 2.4611 2.0348 1.6747 1.0449 1.0449 0.9753 0.9753 1.0882 1.0882 1.0434 1.0434 0.8915 0.8915 0.8681 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.21373355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50498566 PAW double counting = 5168.90926879 -5107.11832101 entropy T*S EENTRO = 0.01651522 eigenvalues EBANDS = -550.04516103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31805936 eV energy without entropy = -87.33457458 energy(sigma->0) = -87.32356443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3425132E-05 (-0.6386135E-07) number of electron 49.9999976 magnetization augmentation part 1.9729309 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.99323536 -Hartree energ DENC = -2907.22224768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50541128 PAW double counting = 5169.01864649 -5107.22782887 entropy T*S EENTRO = 0.01651772 eigenvalues EBANDS = -550.03694827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31806278 eV energy without entropy = -87.33458050 energy(sigma->0) = -87.32356869 -------------------------------------------------------------------------------------------------------- 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 -79.8844 2 -80.1844 3 -79.2721 4 -78.6701 5 -93.1701 6 -93.3987 7 -92.6730 8 -94.4266 9 -39.8090 10 -39.8435 11 -39.9508 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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 1.234 2.986 0.005 4.226 2 1.240 2.936 0.005 4.181 3 1.237 2.961 0.005 4.203 4 1.264 2.803 0.004 4.071 5 0.674 0.947 0.291 1.913 6 0.674 0.954 0.301 1.928 7 0.670 0.924 0.288 1.882 8 0.683 0.798 0.174 1.655 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.146 0.001 0.000 0.147 14 0.147 0.001 0.000 0.148 15 0.120 0.000 0.000 0.120 16 0.138 0.001 0.000 0.139 17 0.152 0.001 0.000 0.153 18 0.102 0.001 0.000 0.103 -------------------------------------------------- tot 9.09 15.32 1.07 25.48 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): 167.363 User time (sec): 166.491 System time (sec): 0.872 Elapsed time (sec): 167.837 Maximum memory used (kb): 885492. Average memory used (kb): N/A Minor page faults: 115749 Major page faults: 0 Voluntary context switches: 4291