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 04:41:53 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 0.262 0.494- 6 1.64 5 1.64 2 0.530 0.493 0.373- 6 1.64 8 1.65 3 0.308 0.350 0.700- 7 1.64 5 1.65 4 0.324 0.609 0.619- 18 0.97 7 1.66 5 0.325 0.236 0.582- 9 1.49 10 1.50 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- 15 1.48 17 1.49 16 1.49 2 1.65 9 0.338 0.103 0.648- 5 1.49 10 0.206 0.240 0.492- 5 1.50 11 0.640 0.272 0.320- 6 1.48 12 0.683 0.375 0.539- 6 1.49 13 0.113 0.516 0.728- 7 1.50 14 0.320 0.537 0.865- 7 1.49 15 0.432 0.725 0.326- 8 1.48 16 0.661 0.681 0.259- 8 1.49 17 0.608 0.708 0.494- 8 1.49 18 0.259 0.658 0.565- 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) 0.460132260 0.261521140 0.493515960 0.529710540 0.493400150 0.372826000 0.307872890 0.349781260 0.700472980 0.324292460 0.609459320 0.618503460 0.324962230 0.235763880 0.582320970 0.583339120 0.350001430 0.431815820 0.262313320 0.504201960 0.731484360 0.557762510 0.655237150 0.363709280 0.338470160 0.102965950 0.648497230 0.205770520 0.239670770 0.491964140 0.639651530 0.271548460 0.319631750 0.683466890 0.374899090 0.538874260 0.112907560 0.515708470 0.728045610 0.319606030 0.536742000 0.864984090 0.432203160 0.724944660 0.326263860 0.660539340 0.680961640 0.259124190 0.607940540 0.707643920 0.493687910 0.259145160 0.658066790 0.565335930 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) 0.46013226 0.26152114 0.49351596 0.52971054 0.49340015 0.37282600 0.30787289 0.34978126 0.70047298 0.32429246 0.60945932 0.61850346 0.32496223 0.23576388 0.58232097 0.58333912 0.35000143 0.43181582 0.26231332 0.50420196 0.73148436 0.55776251 0.65523715 0.36370928 0.33847016 0.10296595 0.64849723 0.20577052 0.23967077 0.49196414 0.63965153 0.27154846 0.31963175 0.68346689 0.37489909 0.53887426 0.11290756 0.51570847 0.72804561 0.31960603 0.53674200 0.86498409 0.43220316 0.72494466 0.32626386 0.66053934 0.68096164 0.25912419 0.60794054 0.70764392 0.49368791 0.25914516 0.65806679 0.56533593 position of ions in cartesian coordinates (Angst): 4.60132260 2.61521140 4.93515960 5.29710540 4.93400150 3.72826000 3.07872890 3.49781260 7.00472980 3.24292460 6.09459320 6.18503460 3.24962230 2.35763880 5.82320970 5.83339120 3.50001430 4.31815820 2.62313320 5.04201960 7.31484360 5.57762510 6.55237150 3.63709280 3.38470160 1.02965950 6.48497230 2.05770520 2.39670770 4.91964140 6.39651530 2.71548460 3.19631750 6.83466890 3.74899090 5.38874260 1.12907560 5.15708470 7.28045610 3.19606030 5.36742000 8.64984090 4.32203160 7.24944660 3.26263860 6.60539340 6.80961640 2.59124190 6.07940540 7.07643920 4.93687910 2.59145160 6.58066790 5.65335930 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1343 Maximum index for augmentation-charges 4066 (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) : 0.3641522E+03 (-0.1432303E+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 = 878.42421802 -Hartree energ DENC = -2673.21730509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80780921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00151252 eigenvalues EBANDS = -273.58579830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.15222931 eV energy without entropy = 364.15374183 energy(sigma->0) = 364.15273348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3639747E+03 (-0.3538998E+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 = 878.42421802 -Hartree energ DENC = -2673.21730509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80780921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00470546 eigenvalues EBANDS = -637.56671206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.17753353 eV energy without entropy = 0.17282807 energy(sigma->0) = 0.17596504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9626374E+02 (-0.9595515E+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 = 878.42421802 -Hartree energ DENC = -2673.21730509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80780921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02453481 eigenvalues EBANDS = -733.85028380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.08620886 eV energy without entropy = -96.11074367 energy(sigma->0) = -96.09438713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4168231E+01 (-0.4156689E+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 = 878.42421802 -Hartree energ DENC = -2673.21730509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80780921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02838576 eigenvalues EBANDS = -738.02236555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25443967 eV energy without entropy = -100.28282542 energy(sigma->0) = -100.26390159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8129328E-01 (-0.8125726E-01) number of electron 50.0000134 magnetization augmentation part 2.6704015 magnetization Broyden mixing: rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01 rms(prec ) = 0.27327E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2673.21730509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80780921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02803122 eigenvalues EBANDS = -738.10330430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33573295 eV energy without entropy = -100.36376417 energy(sigma->0) = -100.34507669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8618180E+01 (-0.3095406E+01) number of electron 50.0000114 magnetization augmentation part 2.1091798 magnetization Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2776.57656317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55608952 PAW double counting = 3102.10449897 -3040.51581706 entropy T*S EENTRO = 0.03275252 eigenvalues EBANDS = -631.37788324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71755324 eV energy without entropy = -91.75030577 energy(sigma->0) = -91.72847075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8417467E+00 (-0.1802725E+00) number of electron 50.0000111 magnetization augmentation part 2.0225673 magnetization Broyden mixing: rms(total) = 0.48431E+00 rms(broyden)= 0.48424E+00 rms(prec ) = 0.59302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 1.1308 1.3945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2803.33166145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66119212 PAW double counting = 4724.28636509 -4662.80835149 entropy T*S EENTRO = 0.03238872 eigenvalues EBANDS = -605.77510873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87580653 eV energy without entropy = -90.90819525 energy(sigma->0) = -90.88660277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3973678E+00 (-0.5455829E-01) number of electron 50.0000112 magnetization augmentation part 2.0436381 magnetization Broyden mixing: rms(total) = 0.16944E+00 rms(broyden)= 0.16942E+00 rms(prec ) = 0.23458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 2.1682 1.1038 1.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2818.92757743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91583684 PAW double counting = 5443.21778569 -5381.74331622 entropy T*S EENTRO = 0.02767572 eigenvalues EBANDS = -591.02821252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47843870 eV energy without entropy = -90.50611442 energy(sigma->0) = -90.48766394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9682948E-01 (-0.1342952E-01) number of electron 50.0000112 magnetization augmentation part 2.0485333 magnetization Broyden mixing: rms(total) = 0.44226E-01 rms(broyden)= 0.44198E-01 rms(prec ) = 0.90962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 2.3333 1.1447 1.1447 1.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2834.90168288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93071542 PAW double counting = 5734.43296160 -5673.01162688 entropy T*S EENTRO = 0.02555061 eigenvalues EBANDS = -575.91689631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38160922 eV energy without entropy = -90.40715983 energy(sigma->0) = -90.39012609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7587422E-02 (-0.4206939E-02) number of electron 50.0000111 magnetization augmentation part 2.0388418 magnetization Broyden mixing: rms(total) = 0.33762E-01 rms(broyden)= 0.33749E-01 rms(prec ) = 0.62089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 2.1835 2.1835 0.9733 1.2031 1.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2842.43341366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25499323 PAW double counting = 5767.81640497 -5706.41030595 entropy T*S EENTRO = 0.02576187 eigenvalues EBANDS = -568.68683148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37402180 eV energy without entropy = -90.39978368 energy(sigma->0) = -90.38260909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4913435E-02 (-0.1524571E-02) number of electron 50.0000111 magnetization augmentation part 2.0455421 magnetization Broyden mixing: rms(total) = 0.19058E-01 rms(broyden)= 0.19041E-01 rms(prec ) = 0.39101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 2.5440 2.1496 1.0476 1.0476 1.0900 1.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2844.66023315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23199063 PAW double counting = 5713.05899023 -5651.61117888 entropy T*S EENTRO = 0.02652041 eigenvalues EBANDS = -566.48439370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37893524 eV energy without entropy = -90.40545565 energy(sigma->0) = -90.38777537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.8377094E-03 (-0.5497918E-03) number of electron 50.0000111 magnetization augmentation part 2.0418436 magnetization Broyden mixing: rms(total) = 0.12053E-01 rms(broyden)= 0.12048E-01 rms(prec ) = 0.25459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 2.7300 2.6893 0.9416 1.1964 1.1964 1.0652 1.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2847.76262884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35767195 PAW double counting = 5730.31557387 -5668.87416241 entropy T*S EENTRO = 0.02593901 eigenvalues EBANDS = -563.50153574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37977295 eV energy without entropy = -90.40571195 energy(sigma->0) = -90.38841928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4483714E-02 (-0.3912771E-03) number of electron 50.0000111 magnetization augmentation part 2.0423875 magnetization Broyden mixing: rms(total) = 0.93974E-02 rms(broyden)= 0.93904E-02 rms(prec ) = 0.16762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 2.9816 2.3667 1.8059 1.1637 1.1637 0.9385 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2848.92554884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34091386 PAW double counting = 5707.05070622 -5645.59236677 entropy T*S EENTRO = 0.02551086 eigenvalues EBANDS = -562.34284120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38425666 eV energy without entropy = -90.40976752 energy(sigma->0) = -90.39276028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2876414E-02 (-0.7030430E-04) number of electron 50.0000111 magnetization augmentation part 2.0415963 magnetization Broyden mixing: rms(total) = 0.50440E-02 rms(broyden)= 0.50433E-02 rms(prec ) = 0.99354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7176 4.3142 2.5820 2.1907 1.1763 1.1763 0.9186 1.0578 1.0214 1.0214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.06854519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37459167 PAW double counting = 5714.73751701 -5653.28027134 entropy T*S EENTRO = 0.02549031 eigenvalues EBANDS = -561.23528475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38713308 eV energy without entropy = -90.41262339 energy(sigma->0) = -90.39562985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2801723E-02 (-0.7022518E-04) number of electron 50.0000111 magnetization augmentation part 2.0411982 magnetization Broyden mixing: rms(total) = 0.23384E-02 rms(broyden)= 0.23349E-02 rms(prec ) = 0.50501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7799 5.2528 2.7109 2.1904 1.0116 1.0116 1.3887 1.1535 1.1535 0.9131 1.0124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.70193504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37717253 PAW double counting = 5711.93570197 -5650.47802272 entropy T*S EENTRO = 0.02557387 eigenvalues EBANDS = -560.60779463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38993480 eV energy without entropy = -90.41550867 energy(sigma->0) = -90.39845942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1627594E-02 (-0.1505605E-04) number of electron 50.0000111 magnetization augmentation part 2.0414571 magnetization Broyden mixing: rms(total) = 0.17008E-02 rms(broyden)= 0.17004E-02 rms(prec ) = 0.32677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8074 5.6838 2.7747 2.3860 1.0332 1.0332 1.3581 1.3581 1.1762 1.1762 0.9261 0.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.77363622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37151374 PAW double counting = 5712.05606582 -5650.59810872 entropy T*S EENTRO = 0.02557778 eigenvalues EBANDS = -560.53234402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39156239 eV energy without entropy = -90.41714018 energy(sigma->0) = -90.40008832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1023226E-02 (-0.1288487E-04) number of electron 50.0000111 magnetization augmentation part 2.0413227 magnetization Broyden mixing: rms(total) = 0.11615E-02 rms(broyden)= 0.11606E-02 rms(prec ) = 0.19501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9141 6.5065 3.0233 2.4341 2.2350 1.0301 1.0301 1.1667 1.1667 1.2123 1.2123 0.9347 1.0176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.85367532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37206379 PAW double counting = 5713.64063691 -5652.18366974 entropy T*S EENTRO = 0.02548152 eigenvalues EBANDS = -560.45279199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39258562 eV energy without entropy = -90.41806714 energy(sigma->0) = -90.40107946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.5218774E-03 (-0.7055978E-05) number of electron 50.0000111 magnetization augmentation part 2.0412958 magnetization Broyden mixing: rms(total) = 0.93708E-03 rms(broyden)= 0.93663E-03 rms(prec ) = 0.13105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9161 7.0546 3.5998 2.5929 2.1362 1.0466 1.0466 1.0976 1.0976 1.1604 1.1604 1.0737 0.9533 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.80513773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36813315 PAW double counting = 5713.06332504 -5651.60650313 entropy T*S EENTRO = 0.02546939 eigenvalues EBANDS = -560.49776343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39310750 eV energy without entropy = -90.41857689 energy(sigma->0) = -90.40159729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6991078E-04 (-0.9379538E-06) number of electron 50.0000111 magnetization augmentation part 2.0413302 magnetization Broyden mixing: rms(total) = 0.52070E-03 rms(broyden)= 0.52055E-03 rms(prec ) = 0.76934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9351 7.1972 3.7339 2.4927 2.3533 1.2798 1.2798 1.0350 1.0350 1.1727 1.1727 0.9378 0.9699 1.2155 1.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.80133001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36780065 PAW double counting = 5713.28966702 -5651.83274500 entropy T*S EENTRO = 0.02550503 eigenvalues EBANDS = -560.50144432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39317741 eV energy without entropy = -90.41868244 energy(sigma->0) = -90.40167908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.1140929E-03 (-0.2496515E-05) number of electron 50.0000111 magnetization augmentation part 2.0413330 magnetization Broyden mixing: rms(total) = 0.48380E-03 rms(broyden)= 0.48315E-03 rms(prec ) = 0.64726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9600 7.5132 4.3135 2.5682 2.5682 1.8044 1.1098 1.1098 1.0201 1.0201 1.1524 1.1524 1.2035 1.0010 0.9317 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.78021293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36695072 PAW double counting = 5712.85496174 -5651.39779188 entropy T*S EENTRO = 0.02553915 eigenvalues EBANDS = -560.52210751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39329150 eV energy without entropy = -90.41883065 energy(sigma->0) = -90.40180455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3014460E-04 (-0.3808244E-06) number of electron 50.0000111 magnetization augmentation part 2.0413571 magnetization Broyden mixing: rms(total) = 0.45562E-03 rms(broyden)= 0.45558E-03 rms(prec ) = 0.58409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9445 7.6106 4.5405 2.6113 2.6113 2.0063 1.0640 1.0640 1.1232 1.1232 1.1627 1.1627 0.9470 0.9470 1.0815 1.0283 1.0283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.77496738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36681841 PAW double counting = 5712.80877399 -5651.35150368 entropy T*S EENTRO = 0.02552933 eigenvalues EBANDS = -560.52734153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39332164 eV energy without entropy = -90.41885097 energy(sigma->0) = -90.40183142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1170420E-04 (-0.3101626E-06) number of electron 50.0000111 magnetization augmentation part 2.0413766 magnetization Broyden mixing: rms(total) = 0.22870E-03 rms(broyden)= 0.22849E-03 rms(prec ) = 0.29865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9613 7.6750 4.9226 2.8853 2.5488 2.0170 1.1457 1.1457 1.0361 1.0361 1.3663 1.3663 1.1760 1.1760 0.9821 0.9821 0.9410 0.9410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.77697937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36702851 PAW double counting = 5712.90863387 -5651.45139680 entropy T*S EENTRO = 0.02551934 eigenvalues EBANDS = -560.52550812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39333335 eV energy without entropy = -90.41885269 energy(sigma->0) = -90.40183980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7543676E-05 (-0.2466961E-06) number of electron 50.0000111 magnetization augmentation part 2.0413766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.42421802 -Hartree energ DENC = -2850.78387056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36739052 PAW double counting = 5712.98652872 -5651.52940906 entropy T*S EENTRO = 0.02550658 eigenvalues EBANDS = -560.51885630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39334089 eV energy without entropy = -90.41884747 energy(sigma->0) = -90.40184308 -------------------------------------------------------------------------------------------------------- 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 -79.7029 2 -79.6035 3 -79.5837 4 -79.6206 5 -93.1324 6 -93.0829 7 -92.9441 8 -92.6253 9 -39.6590 10 -39.6397 11 -39.6362 12 -39.6836 13 -39.5040 14 -39.4753 15 -39.6990 16 -39.5642 17 -39.5520 18 -43.9800 E-fermi : -5.7808 XC(G=0): -2.6644 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1848 2.00000 2 -23.9684 2.00000 3 -23.6153 2.00000 4 -23.3119 2.00000 5 -14.0761 2.00000 6 -13.2775 2.00000 7 -12.4924 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-.261E+02 0.183E+02 -.105E+01 -.111E-03 0.280E-04 -.635E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60132 2.61521 4.93516 -0.044337 0.001002 -0.016101 5.29711 4.93400 3.72826 -0.012625 -0.247175 0.006444 3.07873 3.49781 7.00473 0.092102 -0.287242 -0.265620 3.24292 6.09459 6.18503 -0.049783 -0.004248 0.059797 3.24962 2.35764 5.82321 -0.064713 0.158872 0.164882 5.83339 3.50001 4.31816 -0.155165 0.043307 -0.035512 2.62313 5.04202 7.31484 -0.151246 0.209575 0.108285 5.57763 6.55237 3.63709 0.099954 0.102855 0.088275 3.38470 1.02966 6.48497 -0.004207 0.080182 -0.013467 2.05771 2.39671 4.91964 0.089644 0.003129 0.020379 6.39652 2.71548 3.19632 0.077785 -0.057175 -0.071220 6.83467 3.74899 5.38874 0.059835 0.014487 0.063244 1.12908 5.15708 7.28046 0.097262 -0.031368 0.036577 3.19606 5.36742 8.64984 -0.034532 0.011449 -0.093822 4.32203 7.24945 3.26264 -0.127595 0.008594 -0.019907 6.60539 6.80962 2.59124 0.047333 0.026423 -0.089136 6.07941 7.07644 4.93688 0.019605 0.025053 0.054263 2.59145 6.58067 5.65336 0.060681 -0.057721 0.002638 ----------------------------------------------------------------------------------- total drift: 0.012622 0.003097 -0.003427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3933408912 eV energy without entropy= -90.4188474674 energy(sigma->0) = -90.40184308 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.983 0.004 4.220 2 1.234 2.974 0.005 4.213 3 1.237 2.971 0.005 4.213 4 1.245 2.943 0.010 4.198 5 0.669 0.951 0.304 1.924 6 0.670 0.960 0.311 1.941 7 0.674 0.959 0.298 1.930 8 0.688 0.983 0.206 1.877 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.152 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 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 160.154 User time (sec): 159.326 System time (sec): 0.828 Elapsed time (sec): 160.322 Maximum memory used (kb): 884840. Average memory used (kb): N/A Minor page faults: 143711 Major page faults: 0 Voluntary context switches: 4514