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 09:51:14 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 0.458 0.261 0.482- 6 1.64 5 1.64 2 0.545 0.491 0.373- 6 1.64 8 1.65 3 0.305 0.364 0.681- 5 1.63 7 1.64 4 0.293 0.631 0.627- 18 0.97 7 1.65 5 0.324 0.241 0.575- 9 1.48 10 1.48 3 1.63 1 1.64 6 0.590 0.345 0.432- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.251 0.510 0.732- 14 1.48 13 1.48 3 1.64 4 1.65 8 0.564 0.656 0.372- 15 1.49 17 1.50 16 1.51 2 1.65 9 0.342 0.115 0.652- 5 1.48 10 0.208 0.236 0.483- 5 1.48 11 0.652 0.269 0.320- 6 1.49 12 0.685 0.363 0.546- 6 1.50 13 0.104 0.499 0.751- 7 1.48 14 0.320 0.548 0.857- 7 1.48 15 0.428 0.717 0.365- 8 1.49 16 0.643 0.696 0.251- 8 1.51 17 0.634 0.700 0.498- 8 1.50 18 0.265 0.631 0.535- 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) 0.457823580 0.261435140 0.481781210 0.545070130 0.491437690 0.372975750 0.305480880 0.363847430 0.681083180 0.292729610 0.630783300 0.627064790 0.324380550 0.241148370 0.575097070 0.589829020 0.344790970 0.431954590 0.250690350 0.510409500 0.731708930 0.563825430 0.655550030 0.372498010 0.341551240 0.115118690 0.651529820 0.208070660 0.235691830 0.482986030 0.652335580 0.268513850 0.320405660 0.684559930 0.362772410 0.546299050 0.103910270 0.499476090 0.751156210 0.319960380 0.548021740 0.856650860 0.428059560 0.716582580 0.364991820 0.642725780 0.696369770 0.250550240 0.633847100 0.699868950 0.497807010 0.265236010 0.630699660 0.534517350 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) 0.45782358 0.26143514 0.48178121 0.54507013 0.49143769 0.37297575 0.30548088 0.36384743 0.68108318 0.29272961 0.63078330 0.62706479 0.32438055 0.24114837 0.57509707 0.58982902 0.34479097 0.43195459 0.25069035 0.51040950 0.73170893 0.56382543 0.65555003 0.37249801 0.34155124 0.11511869 0.65152982 0.20807066 0.23569183 0.48298603 0.65233558 0.26851385 0.32040566 0.68455993 0.36277241 0.54629905 0.10391027 0.49947609 0.75115621 0.31996038 0.54802174 0.85665086 0.42805956 0.71658258 0.36499182 0.64272578 0.69636977 0.25055024 0.63384710 0.69986895 0.49780701 0.26523601 0.63069966 0.53451735 position of ions in cartesian coordinates (Angst): 4.57823580 2.61435140 4.81781210 5.45070130 4.91437690 3.72975750 3.05480880 3.63847430 6.81083180 2.92729610 6.30783300 6.27064790 3.24380550 2.41148370 5.75097070 5.89829020 3.44790970 4.31954590 2.50690350 5.10409500 7.31708930 5.63825430 6.55550030 3.72498010 3.41551240 1.15118690 6.51529820 2.08070660 2.35691830 4.82986030 6.52335580 2.68513850 3.20405660 6.84559930 3.62772410 5.46299050 1.03910270 4.99476090 7.51156210 3.19960380 5.48021740 8.56650860 4.28059560 7.16582580 3.64991820 6.42725780 6.96369770 2.50550240 6.33847100 6.99868950 4.97807010 2.65236010 6.30699660 5.34517350 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1348 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3633786E+03 (-0.1432394E+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 = 844.65721208 -Hartree energ DENC = -2639.02263537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79548040 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00008558 eigenvalues EBANDS = -274.77621771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.37857181 eV energy without entropy = 363.37865738 energy(sigma->0) = 363.37860033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3622573E+03 (-0.3497452E+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 = 844.65721208 -Hartree energ DENC = -2639.02263537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79548040 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144961 eigenvalues EBANDS = -637.03502335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.12130135 eV energy without entropy = 1.11985174 energy(sigma->0) = 1.12081815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9715404E+02 (-0.9684559E+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 = 844.65721208 -Hartree energ DENC = -2639.02263537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79548040 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02187908 eigenvalues EBANDS = -734.20949107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03273689 eV energy without entropy = -96.05461598 energy(sigma->0) = -96.04002992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4279342E+01 (-0.4270097E+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 = 844.65721208 -Hartree energ DENC = -2639.02263537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79548040 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02753228 eigenvalues EBANDS = -738.49448661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31207923 eV energy without entropy = -100.33961151 energy(sigma->0) = -100.32125666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8257537E-01 (-0.8255410E-01) number of electron 49.9999984 magnetization augmentation part 2.6828287 magnetization Broyden mixing: rms(total) = 0.22281E+01 rms(broyden)= 0.22270E+01 rms(prec ) = 0.27408E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2639.02263537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79548040 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02722779 eigenvalues EBANDS = -738.57675749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39465460 eV energy without entropy = -100.42188239 energy(sigma->0) = -100.40373053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8698662E+01 (-0.3150692E+01) number of electron 49.9999986 magnetization augmentation part 2.1182818 magnetization Broyden mixing: rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01 rms(prec ) = 0.13049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2742.81064978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58698995 PAW double counting = 3108.28191742 -3046.71192042 entropy T*S EENTRO = 0.02598676 eigenvalues EBANDS = -631.36067946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69599226 eV energy without entropy = -91.72197902 energy(sigma->0) = -91.70465451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8331145E+00 (-0.1792073E+00) number of electron 49.9999986 magnetization augmentation part 2.0318158 magnetization Broyden mixing: rms(total) = 0.48422E+00 rms(broyden)= 0.48415E+00 rms(prec ) = 0.59151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 1.1324 1.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2769.04514001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68031485 PAW double counting = 4731.31351928 -4669.85836132 entropy T*S EENTRO = 0.02574674 eigenvalues EBANDS = -606.27132062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86287780 eV energy without entropy = -90.88862454 energy(sigma->0) = -90.87146005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3882802E+00 (-0.5513233E-01) number of electron 49.9999986 magnetization augmentation part 2.0525051 magnetization Broyden mixing: rms(total) = 0.16974E+00 rms(broyden)= 0.16972E+00 rms(prec ) = 0.23158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.1968 1.1019 1.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2784.38269111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94027968 PAW double counting = 5447.98266139 -5386.53442382 entropy T*S EENTRO = 0.02534388 eigenvalues EBANDS = -591.79813089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47459761 eV energy without entropy = -90.49994148 energy(sigma->0) = -90.48304556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8977699E-01 (-0.1333272E-01) number of electron 49.9999986 magnetization augmentation part 2.0564469 magnetization Broyden mixing: rms(total) = 0.43444E-01 rms(broyden)= 0.43422E-01 rms(prec ) = 0.87254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 2.3700 1.1085 1.1085 1.4672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2800.38524215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96969815 PAW double counting = 5753.00461703 -5691.60939115 entropy T*S EENTRO = 0.02519539 eigenvalues EBANDS = -576.68206116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38482062 eV energy without entropy = -90.41001600 energy(sigma->0) = -90.39321908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6164957E-02 (-0.4486914E-02) number of electron 49.9999986 magnetization augmentation part 2.0463195 magnetization Broyden mixing: rms(total) = 0.32624E-01 rms(broyden)= 0.32608E-01 rms(prec ) = 0.57400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 2.1649 2.1649 0.9077 1.1175 1.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2808.61363284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32236748 PAW double counting = 5785.56666231 -5724.18571618 entropy T*S EENTRO = 0.02513701 eigenvalues EBANDS = -568.78583670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37865566 eV energy without entropy = -90.40379267 energy(sigma->0) = -90.38703466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4246801E-02 (-0.7178325E-03) number of electron 49.9999986 magnetization augmentation part 2.0499905 magnetization Broyden mixing: rms(total) = 0.11566E-01 rms(broyden)= 0.11556E-01 rms(prec ) = 0.33344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 2.6270 2.1896 1.0292 1.0292 1.1284 1.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2809.69619247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27251201 PAW double counting = 5734.51754497 -5673.10260093 entropy T*S EENTRO = 0.02522925 eigenvalues EBANDS = -567.69175856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38290246 eV energy without entropy = -90.40813171 energy(sigma->0) = -90.39131221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2992661E-02 (-0.4645156E-03) number of electron 49.9999986 magnetization augmentation part 2.0511971 magnetization Broyden mixing: rms(total) = 0.11240E-01 rms(broyden)= 0.11237E-01 rms(prec ) = 0.23151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 2.7077 2.7077 1.1825 1.1825 0.9787 1.0367 1.0367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2812.53435457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36453036 PAW double counting = 5738.25539103 -5676.83308260 entropy T*S EENTRO = 0.02518292 eigenvalues EBANDS = -564.95592552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38589512 eV energy without entropy = -90.41107804 energy(sigma->0) = -90.39428943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 759 total energy-change (2. order) :-0.4188155E-02 (-0.1428225E-03) number of electron 49.9999986 magnetization augmentation part 2.0511346 magnetization Broyden mixing: rms(total) = 0.80451E-02 rms(broyden)= 0.80434E-02 rms(prec ) = 0.14447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6982 3.6221 2.3845 2.3845 0.9447 1.1092 1.1092 1.0156 1.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2813.83159118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36212587 PAW double counting = 5720.64034077 -5659.20974008 entropy T*S EENTRO = 0.02513665 eigenvalues EBANDS = -563.66871858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39008328 eV energy without entropy = -90.41521993 energy(sigma->0) = -90.39846216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3486759E-02 (-0.1312230E-03) number of electron 49.9999986 magnetization augmentation part 2.0490732 magnetization Broyden mixing: rms(total) = 0.53202E-02 rms(broyden)= 0.53180E-02 rms(prec ) = 0.83352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7697 4.6545 2.6330 2.2488 1.1399 1.1399 1.1748 0.9273 1.0046 1.0046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.34032019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41127801 PAW double counting = 5737.05323243 -5675.62514080 entropy T*S EENTRO = 0.02514146 eigenvalues EBANDS = -562.21012422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39357004 eV energy without entropy = -90.41871149 energy(sigma->0) = -90.40195052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1869264E-02 (-0.2521068E-04) number of electron 49.9999986 magnetization augmentation part 2.0494657 magnetization Broyden mixing: rms(total) = 0.22286E-02 rms(broyden)= 0.22281E-02 rms(prec ) = 0.43241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8924 5.7417 2.7698 2.3726 1.8389 1.0323 1.0323 1.1068 1.1068 0.9344 0.9884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.43485146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39716098 PAW double counting = 5727.59087192 -5666.16115231 entropy T*S EENTRO = 0.02512859 eigenvalues EBANDS = -562.10496030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39543930 eV energy without entropy = -90.42056789 energy(sigma->0) = -90.40381550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1588935E-02 (-0.3682630E-04) number of electron 49.9999986 magnetization augmentation part 2.0503693 magnetization Broyden mixing: rms(total) = 0.29732E-02 rms(broyden)= 0.29714E-02 rms(prec ) = 0.40316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8016 5.8788 2.7783 2.4588 1.7170 1.0171 1.0171 1.0448 1.0448 0.8787 0.9914 0.9914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.45665384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39021759 PAW double counting = 5726.54000216 -5665.10928959 entropy T*S EENTRO = 0.02513523 eigenvalues EBANDS = -562.07880305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39702823 eV energy without entropy = -90.42216346 energy(sigma->0) = -90.40540664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.2880636E-03 (-0.7196391E-05) number of electron 49.9999986 magnetization augmentation part 2.0499207 magnetization Broyden mixing: rms(total) = 0.15833E-02 rms(broyden)= 0.15829E-02 rms(prec ) = 0.22529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7894 6.0535 2.8061 2.2693 1.9730 1.0818 1.0818 1.1916 1.1916 1.0173 0.9222 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.52101644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39375429 PAW double counting = 5729.39684368 -5667.96720315 entropy T*S EENTRO = 0.02513707 eigenvalues EBANDS = -562.01719502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39731630 eV energy without entropy = -90.42245337 energy(sigma->0) = -90.40569532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3493846E-03 (-0.7662058E-05) number of electron 49.9999986 magnetization augmentation part 2.0498981 magnetization Broyden mixing: rms(total) = 0.91869E-03 rms(broyden)= 0.91754E-03 rms(prec ) = 0.13987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8956 6.8452 3.5486 2.5607 2.1894 1.4319 1.0973 1.0973 0.9414 0.9949 0.9834 0.9834 0.9850 0.9850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.46548590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38995821 PAW double counting = 5729.61195414 -5668.18203405 entropy T*S EENTRO = 0.02512318 eigenvalues EBANDS = -562.06954454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39766568 eV energy without entropy = -90.42278886 energy(sigma->0) = -90.40604008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.1892765E-03 (-0.1791292E-05) number of electron 49.9999986 magnetization augmentation part 2.0498027 magnetization Broyden mixing: rms(total) = 0.64269E-03 rms(broyden)= 0.64254E-03 rms(prec ) = 0.89086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9200 7.0962 3.9362 2.5643 2.3337 1.7402 1.0778 1.0778 1.0086 1.0086 1.1057 1.1057 0.9834 0.9210 0.9210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.48004646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39004949 PAW double counting = 5730.09438386 -5668.66489147 entropy T*S EENTRO = 0.02511705 eigenvalues EBANDS = -562.05483071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39785496 eV energy without entropy = -90.42297201 energy(sigma->0) = -90.40622731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8093559E-04 (-0.1523396E-05) number of electron 49.9999986 magnetization augmentation part 2.0498386 magnetization Broyden mixing: rms(total) = 0.22623E-03 rms(broyden)= 0.22564E-03 rms(prec ) = 0.34814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9747 7.3585 4.4471 2.5983 2.5983 1.8344 1.6519 1.0653 1.0653 1.0244 1.0244 1.0706 1.0706 0.9310 0.9403 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.46446915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38916661 PAW double counting = 5729.55725171 -5668.12749874 entropy T*S EENTRO = 0.02511610 eigenvalues EBANDS = -562.06986570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39793590 eV energy without entropy = -90.42305200 energy(sigma->0) = -90.40630793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.4560153E-04 (-0.7136317E-06) number of electron 49.9999986 magnetization augmentation part 2.0498812 magnetization Broyden mixing: rms(total) = 0.20515E-03 rms(broyden)= 0.20504E-03 rms(prec ) = 0.27220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9596 7.6060 4.7296 2.6936 2.6936 1.8663 1.7735 1.0914 1.0914 1.0223 1.0223 1.0865 1.0865 0.9552 0.8988 0.8680 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.45322761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38879566 PAW double counting = 5729.18259160 -5667.75276065 entropy T*S EENTRO = 0.02511548 eigenvalues EBANDS = -562.08085927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39798150 eV energy without entropy = -90.42309698 energy(sigma->0) = -90.40635332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6505202E-05 (-0.1660158E-06) number of electron 49.9999986 magnetization augmentation part 2.0498812 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.65721208 -Hartree energ DENC = -2815.45500090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38894508 PAW double counting = 5729.22891598 -5667.79909638 entropy T*S EENTRO = 0.02511632 eigenvalues EBANDS = -562.07923138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39798800 eV energy without entropy = -90.42310432 energy(sigma->0) = -90.40636011 -------------------------------------------------------------------------------------------------------- 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 -79.6862 2 -79.6239 3 -79.6745 4 -79.6011 5 -93.1190 6 -93.1011 7 -92.9341 8 -92.7906 9 -39.6864 10 -39.7152 11 -39.5721 12 -39.6255 13 -39.5254 14 -39.5599 15 -39.7827 16 -39.6261 17 -39.6548 18 -44.0030 E-fermi : -5.7716 XC(G=0): -2.6711 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2044 2.00000 2 -23.9688 2.00000 3 -23.6264 2.00000 4 -23.3216 2.00000 5 -14.1449 2.00000 6 -13.4321 2.00000 7 -12.6247 2.00000 8 -11.6610 2.00000 9 -10.4652 2.00000 10 -9.7554 2.00000 11 -9.4489 2.00000 12 -9.0998 2.00000 13 -8.9903 2.00000 14 -8.7045 2.00000 15 -8.3472 2.00000 16 -8.1022 2.00000 17 -7.9039 2.00000 18 -7.6746 2.00000 19 -7.2221 2.00000 20 -6.8409 2.00000 21 -6.6981 2.00000 22 -6.4456 2.00002 23 -6.3757 2.00017 24 -6.0526 2.06318 25 -5.9146 1.92998 26 -0.1160 0.00000 27 0.1549 0.00000 28 0.5846 0.00000 29 0.6513 0.00000 30 0.7297 0.00000 31 1.0819 0.00000 32 1.4882 0.00000 33 1.5755 0.00000 34 1.6239 0.00000 35 1.6736 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2050 2.00000 2 -23.9691 2.00000 3 -23.6271 2.00000 4 -23.3220 2.00000 5 -14.1452 2.00000 6 -13.4324 2.00000 7 -12.6251 2.00000 8 -11.6615 2.00000 9 -10.4642 2.00000 10 -9.7561 2.00000 11 -9.4513 2.00000 12 -9.0992 2.00000 13 -8.9901 2.00000 14 -8.7054 2.00000 15 -8.3477 2.00000 16 -8.1025 2.00000 17 -7.9048 2.00000 18 -7.6749 2.00000 19 -7.2230 2.00000 20 -6.8422 2.00000 21 -6.6994 2.00000 22 -6.4472 2.00002 23 -6.3779 2.00016 24 -6.0456 2.06561 25 -5.9220 1.95357 26 0.0012 0.00000 27 0.2757 0.00000 28 0.5220 0.00000 29 0.6293 0.00000 30 0.7733 0.00000 31 0.9174 0.00000 32 1.1769 0.00000 33 1.4875 0.00000 34 1.6382 0.00000 35 1.8046 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3979880020 eV energy without entropy= -90.4231043217 energy(sigma->0) = -90.40636011 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.980 0.004 4.218 2 1.233 2.974 0.005 4.211 3 1.233 2.983 0.004 4.220 4 1.243 2.953 0.010 4.207 5 0.671 0.960 0.314 1.944 6 0.669 0.954 0.308 1.931 7 0.675 0.963 0.304 1.941 8 0.686 0.968 0.200 1.854 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.154 0.001 0.000 0.154 15 0.152 0.001 0.000 0.152 16 0.149 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 157.938 User time (sec): 157.074 System time (sec): 0.864 Elapsed time (sec): 158.195 Maximum memory used (kb): 894040. Average memory used (kb): N/A Minor page faults: 157537 Major page faults: 0 Voluntary context switches: 4594