vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:33:26 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 0.460 0.261 0.494- 6 1.64 5 1.64 2 0.529 0.493 0.373- 6 1.64 8 1.65 3 0.308 0.350 0.701- 7 1.64 5 1.65 4 0.324 0.609 0.618- 18 0.97 7 1.66 5 0.325 0.235 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.262 0.504 0.731- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.558 0.655 0.364- 17 1.48 16 1.49 15 1.49 2 1.65 9 0.338 0.103 0.648- 5 1.49 10 0.206 0.240 0.492- 5 1.49 11 0.640 0.272 0.319- 6 1.48 12 0.684 0.375 0.539- 6 1.49 13 0.113 0.516 0.728- 7 1.50 14 0.320 0.537 0.864- 7 1.49 15 0.432 0.725 0.326- 8 1.49 16 0.661 0.681 0.260- 8 1.49 17 0.608 0.708 0.493- 8 1.48 18 0.259 0.659 0.566- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.460111060 0.260844810 0.493553240 0.529219220 0.493363760 0.373121610 0.307881930 0.349899350 0.700531590 0.324416980 0.608768120 0.617865330 0.324790870 0.235472120 0.582599770 0.582963790 0.349970770 0.431932740 0.262386190 0.504426060 0.731251820 0.557854440 0.655204340 0.363879990 0.338244310 0.102506880 0.648462700 0.206108900 0.239694240 0.492039460 0.639837120 0.272013350 0.319150340 0.683627700 0.374918070 0.539194530 0.113354570 0.515723650 0.727751780 0.319854000 0.537062450 0.864449000 0.431611950 0.724901500 0.326030480 0.660601970 0.680540020 0.259566610 0.607731810 0.707846760 0.493435030 0.259489380 0.659361810 0.566241780 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) 0.46011106 0.26084481 0.49355324 0.52921922 0.49336376 0.37312161 0.30788193 0.34989935 0.70053159 0.32441698 0.60876812 0.61786533 0.32479087 0.23547212 0.58259977 0.58296379 0.34997077 0.43193274 0.26238619 0.50442606 0.73125182 0.55785444 0.65520434 0.36387999 0.33824431 0.10250688 0.64846270 0.20610890 0.23969424 0.49203946 0.63983712 0.27201335 0.31915034 0.68362770 0.37491807 0.53919453 0.11335457 0.51572365 0.72775178 0.31985400 0.53706245 0.86444900 0.43161195 0.72490150 0.32603048 0.66060197 0.68054002 0.25956661 0.60773181 0.70784676 0.49343503 0.25948938 0.65936181 0.56624178 position of ions in cartesian coordinates (Angst): 4.60111060 2.60844810 4.93553240 5.29219220 4.93363760 3.73121610 3.07881930 3.49899350 7.00531590 3.24416980 6.08768120 6.17865330 3.24790870 2.35472120 5.82599770 5.82963790 3.49970770 4.31932740 2.62386190 5.04426060 7.31251820 5.57854440 6.55204340 3.63879990 3.38244310 1.02506880 6.48462700 2.06108900 2.39694240 4.92039460 6.39837120 2.72013350 3.19150340 6.83627700 3.74918070 5.39194530 1.13354570 5.15723650 7.27751780 3.19854000 5.37062450 8.64449000 4.31611950 7.24901500 3.26030480 6.60601970 6.80540020 2.59566610 6.07731810 7.07846760 4.93435030 2.59489380 6.59361810 5.66241780 -------------------------------------------------------------------------------------------------------- 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 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3641191E+03 (-0.1432245E+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 = 879.24356981 -Hartree energ DENC = -2674.15239845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80373247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00216796 eigenvalues EBANDS = -273.49849540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.11905846 eV energy without entropy = 364.12122642 energy(sigma->0) = 364.11978111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3638970E+03 (-0.3537875E+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 = 879.24356981 -Hartree energ DENC = -2674.15239845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80373247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00500383 eigenvalues EBANDS = -637.40266449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.22206115 eV energy without entropy = 0.21705732 energy(sigma->0) = 0.22039321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9631107E+02 (-0.9600043E+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 = 879.24356981 -Hartree energ DENC = -2674.15239845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80373247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02464367 eigenvalues EBANDS = -733.73337730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.08901182 eV energy without entropy = -96.11365548 energy(sigma->0) = -96.09722637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4161585E+01 (-0.4150809E+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 = 879.24356981 -Hartree energ DENC = -2674.15239845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80373247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02815630 eigenvalues EBANDS = -737.89847464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25059652 eV energy without entropy = -100.27875282 energy(sigma->0) = -100.25998195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8126682E-01 (-0.8123111E-01) number of electron 50.0000123 magnetization augmentation part 2.6699813 magnetization Broyden mixing: rms(total) = 0.22194E+01 rms(broyden)= 0.22184E+01 rms(prec ) = 0.27317E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2674.15239845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80373247 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02783711 eigenvalues EBANDS = -737.97942227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33186334 eV energy without entropy = -100.35970045 energy(sigma->0) = -100.34114238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8614814E+01 (-0.3094935E+01) number of electron 50.0000105 magnetization augmentation part 2.1086209 magnetization Broyden mixing: rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01 rms(prec ) = 0.13033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1677 1.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2777.50473078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54970142 PAW double counting = 3100.84167860 -3039.25204988 entropy T*S EENTRO = 0.03227495 eigenvalues EBANDS = -631.26264470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71704938 eV energy without entropy = -91.74932433 energy(sigma->0) = -91.72780770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8415616E+00 (-0.1803111E+00) number of electron 50.0000103 magnetization augmentation part 2.0222061 magnetization Broyden mixing: rms(total) = 0.48415E+00 rms(broyden)= 0.48408E+00 rms(prec ) = 0.59298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 1.1318 1.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2804.25283707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65348629 PAW double counting = 4720.30531751 -4658.82554455 entropy T*S EENTRO = 0.03151958 eigenvalues EBANDS = -605.66615051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87548774 eV energy without entropy = -90.90700732 energy(sigma->0) = -90.88599427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3979431E+00 (-0.5474681E-01) number of electron 50.0000103 magnetization augmentation part 2.0435881 magnetization Broyden mixing: rms(total) = 0.16876E+00 rms(broyden)= 0.16874E+00 rms(prec ) = 0.23391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 2.1711 1.1039 1.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2819.85381065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90865066 PAW double counting = 5439.31403560 -5377.83777701 entropy T*S EENTRO = 0.02740469 eigenvalues EBANDS = -590.91476894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47754464 eV energy without entropy = -90.50494933 energy(sigma->0) = -90.48667954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9649802E-01 (-0.1356365E-01) number of electron 50.0000103 magnetization augmentation part 2.0483546 magnetization Broyden mixing: rms(total) = 0.44093E-01 rms(broyden)= 0.44066E-01 rms(prec ) = 0.90895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.3388 1.1349 1.1349 1.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2835.87806928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92528476 PAW double counting = 5730.94381497 -5669.52160952 entropy T*S EENTRO = 0.02564552 eigenvalues EBANDS = -575.75483407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38104662 eV energy without entropy = -90.40669213 energy(sigma->0) = -90.38959512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7673608E-02 (-0.4304701E-02) number of electron 50.0000103 magnetization augmentation part 2.0381362 magnetization Broyden mixing: rms(total) = 0.33700E-01 rms(broyden)= 0.33687E-01 rms(prec ) = 0.61407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 2.2561 2.2561 0.9729 1.2011 1.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2843.69646117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25963649 PAW double counting = 5764.54076123 -5703.13428783 entropy T*S EENTRO = 0.02582596 eigenvalues EBANDS = -568.24756870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37337301 eV energy without entropy = -90.39919897 energy(sigma->0) = -90.38198166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5427227E-02 (-0.1609456E-02) number of electron 50.0000103 magnetization augmentation part 2.0457573 magnetization Broyden mixing: rms(total) = 0.20082E-01 rms(broyden)= 0.20066E-01 rms(prec ) = 0.38812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 2.5247 2.2270 1.0289 1.0289 1.1090 1.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2845.79583610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22047339 PAW double counting = 5701.78585894 -5640.33285220 entropy T*S EENTRO = 0.02651010 eigenvalues EBANDS = -566.16167536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37880024 eV energy without entropy = -90.40531033 energy(sigma->0) = -90.38763694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5320246E-03 (-0.5180446E-03) number of electron 50.0000103 magnetization augmentation part 2.0423686 magnetization Broyden mixing: rms(total) = 0.12521E-01 rms(broyden)= 0.12518E-01 rms(prec ) = 0.25512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 2.7429 2.6591 0.9382 1.1882 1.1882 1.0791 1.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2848.70634035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34259509 PAW double counting = 5721.75301812 -5660.30760405 entropy T*S EENTRO = 0.02601029 eigenvalues EBANDS = -563.36573236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37933226 eV energy without entropy = -90.40534255 energy(sigma->0) = -90.38800236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.4303463E-02 (-0.4495241E-03) number of electron 50.0000103 magnetization augmentation part 2.0414944 magnetization Broyden mixing: rms(total) = 0.95982E-02 rms(broyden)= 0.95893E-02 rms(prec ) = 0.17016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 2.9890 2.2434 1.8763 1.1706 1.1706 0.9495 0.9504 0.9504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2849.98877528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33815853 PAW double counting = 5704.28155467 -5642.82368422 entropy T*S EENTRO = 0.02559053 eigenvalues EBANDS = -562.09520097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38363572 eV energy without entropy = -90.40922625 energy(sigma->0) = -90.39216590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2898051E-02 (-0.7365982E-04) number of electron 50.0000103 magnetization augmentation part 2.0410127 magnetization Broyden mixing: rms(total) = 0.54364E-02 rms(broyden)= 0.54358E-02 rms(prec ) = 0.10299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6947 4.1575 2.5782 2.2097 1.1806 1.1806 1.0356 0.9208 0.9947 0.9947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.06073980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36900214 PAW double counting = 5712.07297443 -5650.61486967 entropy T*S EENTRO = 0.02556492 eigenvalues EBANDS = -561.05718679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38653377 eV energy without entropy = -90.41209870 energy(sigma->0) = -90.39505541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2666492E-02 (-0.7067532E-04) number of electron 50.0000103 magnetization augmentation part 2.0410290 magnetization Broyden mixing: rms(total) = 0.23049E-02 rms(broyden)= 0.23016E-02 rms(prec ) = 0.51629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7736 5.1904 2.7102 2.1980 1.3701 1.1649 1.1649 0.9200 1.0521 0.9825 0.9825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.63916988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36802699 PAW double counting = 5706.50727106 -5645.04775568 entropy T*S EENTRO = 0.02564084 eigenvalues EBANDS = -560.48193461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38920027 eV energy without entropy = -90.41484111 energy(sigma->0) = -90.39774721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1734894E-02 (-0.1815268E-04) number of electron 50.0000103 magnetization augmentation part 2.0412808 magnetization Broyden mixing: rms(total) = 0.20360E-02 rms(broyden)= 0.20354E-02 rms(prec ) = 0.36227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7858 5.6530 2.7732 2.3580 1.0071 1.0071 1.1873 1.1873 1.2697 1.2697 0.9330 0.9980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.73793901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36323590 PAW double counting = 5706.78662112 -5645.32699012 entropy T*S EENTRO = 0.02570208 eigenvalues EBANDS = -560.38028613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39093516 eV energy without entropy = -90.41663724 energy(sigma->0) = -90.39950252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9357691E-03 (-0.1000320E-04) number of electron 50.0000103 magnetization augmentation part 2.0410818 magnetization Broyden mixing: rms(total) = 0.11046E-02 rms(broyden)= 0.11039E-02 rms(prec ) = 0.20088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8190 6.0936 2.8238 2.2693 1.9775 1.0059 1.0059 1.1893 1.1893 1.1550 1.1550 0.9394 1.0244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.82360892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36425513 PAW double counting = 5708.63589882 -5647.17736886 entropy T*S EENTRO = 0.02560775 eigenvalues EBANDS = -560.29537584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39187093 eV energy without entropy = -90.41747868 energy(sigma->0) = -90.40040684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.6052296E-03 (-0.9454728E-05) number of electron 50.0000103 magnetization augmentation part 2.0409610 magnetization Broyden mixing: rms(total) = 0.12479E-02 rms(broyden)= 0.12472E-02 rms(prec ) = 0.17103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9092 7.0245 3.5563 2.5944 2.1698 1.0240 1.0240 1.1080 1.1080 1.1771 1.1771 0.9898 0.9712 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.78804759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36052582 PAW double counting = 5708.21153111 -5646.75322861 entropy T*S EENTRO = 0.02555845 eigenvalues EBANDS = -560.32753634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39247616 eV energy without entropy = -90.41803461 energy(sigma->0) = -90.40099564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1259321E-03 (-0.1118485E-05) number of electron 50.0000103 magnetization augmentation part 2.0410010 magnetization Broyden mixing: rms(total) = 0.73486E-03 rms(broyden)= 0.73482E-03 rms(prec ) = 0.10105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9035 7.0840 3.6861 2.4713 2.3303 1.2455 1.2455 1.0033 1.0033 1.1716 1.1716 1.2732 0.9328 1.0413 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.77642126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35955758 PAW double counting = 5708.42696006 -5646.96851933 entropy T*S EENTRO = 0.02560015 eigenvalues EBANDS = -560.33850030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39260209 eV energy without entropy = -90.41820224 energy(sigma->0) = -90.40113547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.1141528E-03 (-0.4071966E-05) number of electron 50.0000103 magnetization augmentation part 2.0411479 magnetization Broyden mixing: rms(total) = 0.68688E-03 rms(broyden)= 0.68582E-03 rms(prec ) = 0.89609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9534 7.4829 4.3009 2.6470 2.4521 1.8386 1.1436 1.1436 0.9900 0.9900 1.1717 1.1717 1.0670 1.0670 0.9175 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.75363884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35858359 PAW double counting = 5707.82567415 -5646.36677159 entropy T*S EENTRO = 0.02565239 eigenvalues EBANDS = -560.36093695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39271624 eV energy without entropy = -90.41836863 energy(sigma->0) = -90.40126704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3659356E-04 (-0.4085381E-06) number of electron 50.0000103 magnetization augmentation part 2.0411240 magnetization Broyden mixing: rms(total) = 0.48223E-03 rms(broyden)= 0.48221E-03 rms(prec ) = 0.61389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9578 7.6174 4.6109 2.6910 2.6269 2.0714 1.1569 1.1569 0.9875 0.9875 1.1350 1.1350 1.1342 1.1342 0.9421 0.9421 0.9954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.75547776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35891738 PAW double counting = 5707.89744611 -5646.43863962 entropy T*S EENTRO = 0.02563062 eigenvalues EBANDS = -560.35935057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39275284 eV energy without entropy = -90.41838346 energy(sigma->0) = -90.40129638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1624655E-04 (-0.5164001E-06) number of electron 50.0000103 magnetization augmentation part 2.0410807 magnetization Broyden mixing: rms(total) = 0.11088E-03 rms(broyden)= 0.11014E-03 rms(prec ) = 0.15502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9404 7.7044 4.8782 2.8686 2.5224 1.9417 1.1532 1.1532 0.9925 0.9925 1.2230 1.2230 1.2201 1.2201 1.0395 1.0395 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.75512658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35898809 PAW double counting = 5707.92727990 -5646.46849352 entropy T*S EENTRO = 0.02561366 eigenvalues EBANDS = -560.35975164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39276908 eV energy without entropy = -90.41838274 energy(sigma->0) = -90.40130697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5363375E-05 (-0.1300522E-06) number of electron 50.0000103 magnetization augmentation part 2.0410807 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.24356981 -Hartree energ DENC = -2851.75583442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35898420 PAW double counting = 5707.93324500 -5646.47448243 entropy T*S EENTRO = 0.02561200 eigenvalues EBANDS = -560.35901980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39277445 eV energy without entropy = -90.41838644 energy(sigma->0) = -90.40131178 -------------------------------------------------------------------------------------------------------- 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 -79.6982 2 -79.6027 3 -79.5735 4 -79.6212 5 -93.1353 6 -93.0883 7 -92.9286 8 -92.6298 9 -39.6711 10 -39.6512 11 -39.6142 12 -39.6594 13 -39.5124 14 -39.4696 15 -39.6615 16 -39.5861 17 -39.5811 18 -43.9793 E-fermi : -5.7766 XC(G=0): -2.6640 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1833 2.00000 2 -23.9646 2.00000 3 -23.6090 2.00000 4 -23.3034 2.00000 5 -14.0658 2.00000 6 -13.2749 2.00000 7 -12.4929 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-.260E+02 0.189E+02 -.187E+00 -.167E-02 -.726E-04 -.324E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60111 2.60845 4.93553 -0.048301 0.016949 -0.003166 5.29219 4.93364 3.73122 -0.005050 -0.218246 0.016161 3.07882 3.49899 7.00532 0.103272 -0.337548 -0.288442 3.24417 6.08768 6.17865 -0.040601 0.066123 0.000162 3.24791 2.35472 5.82600 0.001567 0.206043 0.166982 5.82964 3.49971 4.31933 -0.071636 0.005077 -0.021357 2.62386 5.04426 7.31252 -0.118620 0.138661 0.118329 5.57854 6.55204 3.63880 -0.077878 0.095763 0.030913 3.38244 1.02507 6.48463 -0.008358 0.087821 -0.001920 2.06109 2.39694 4.92039 0.047484 -0.001305 0.002130 6.39837 2.72013 3.19150 0.044824 -0.030695 -0.014257 6.83628 3.74918 5.39195 -0.002601 0.000150 0.006290 1.13355 5.15724 7.27752 0.033629 -0.017569 0.041460 3.19854 5.37062 8.64449 -0.029158 0.018477 -0.059870 4.31612 7.24902 3.26030 -0.021884 -0.033726 0.006638 6.60602 6.80540 2.59567 0.077210 0.033323 -0.123467 6.07732 7.07847 4.93435 0.040584 0.042256 0.114177 2.59489 6.59362 5.66242 0.075517 -0.071554 0.009238 ----------------------------------------------------------------------------------- total drift: 0.014883 0.004588 -0.002266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3927744466 eV energy without entropy= -90.4183864424 energy(sigma->0) = -90.40131178 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.981 0.004 4.219 2 1.235 2.973 0.005 4.213 3 1.237 2.971 0.005 4.213 4 1.245 2.944 0.010 4.199 5 0.669 0.950 0.303 1.922 6 0.669 0.958 0.310 1.937 7 0.674 0.961 0.299 1.935 8 0.688 0.983 0.205 1.876 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.05 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): 161.667 User time (sec): 160.679 System time (sec): 0.988 Elapsed time (sec): 161.851 Maximum memory used (kb): 889760. Average memory used (kb): N/A Minor page faults: 154423 Major page faults: 0 Voluntary context switches: 4996