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 05:49:25 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 0.462 0.257 0.491- 6 1.64 5 1.64 2 0.529 0.488 0.369- 6 1.64 8 1.65 3 0.316 0.359 0.695- 5 1.64 7 1.65 4 0.265 0.612 0.602- 18 0.96 7 1.65 5 0.328 0.240 0.584- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.585 0.346 0.429- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.248 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.556 0.651 0.360- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.340 0.110 0.656- 5 1.49 10 0.209 0.241 0.495- 5 1.49 11 0.644 0.268 0.319- 6 1.48 12 0.684 0.376 0.537- 6 1.49 13 0.102 0.490 0.744- 7 1.48 14 0.315 0.555 0.852- 7 1.49 15 0.430 0.717 0.315- 8 1.49 16 0.665 0.681 0.263- 8 1.49 17 0.592 0.704 0.495- 8 1.50 18 0.340 0.672 0.597- 4 0.96 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) 0.461856630 0.257250900 0.491276990 0.528837700 0.488088190 0.368617180 0.316411820 0.359140660 0.695311930 0.265461840 0.611702440 0.602327150 0.327991730 0.239828380 0.584044490 0.584500480 0.346379500 0.429444460 0.248317730 0.505912310 0.728246260 0.555879720 0.650677130 0.359782230 0.340417010 0.110157350 0.656010240 0.208879010 0.241047740 0.494696940 0.643904680 0.267907100 0.318822820 0.683584150 0.375553610 0.536601250 0.101832570 0.489986960 0.743655470 0.314964370 0.555136300 0.851665720 0.429655320 0.716629230 0.315265980 0.665059310 0.680855860 0.262730470 0.592262110 0.703911340 0.495061180 0.340269980 0.672352970 0.597497320 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) 0.46185663 0.25725090 0.49127699 0.52883770 0.48808819 0.36861718 0.31641182 0.35914066 0.69531193 0.26546184 0.61170244 0.60232715 0.32799173 0.23982838 0.58404449 0.58450048 0.34637950 0.42944446 0.24831773 0.50591231 0.72824626 0.55587972 0.65067713 0.35978223 0.34041701 0.11015735 0.65601024 0.20887901 0.24104774 0.49469694 0.64390468 0.26790710 0.31882282 0.68358415 0.37555361 0.53660125 0.10183257 0.48998696 0.74365547 0.31496437 0.55513630 0.85166572 0.42965532 0.71662923 0.31526598 0.66505931 0.68085586 0.26273047 0.59226211 0.70391134 0.49506118 0.34026998 0.67235297 0.59749732 position of ions in cartesian coordinates (Angst): 4.61856630 2.57250900 4.91276990 5.28837700 4.88088190 3.68617180 3.16411820 3.59140660 6.95311930 2.65461840 6.11702440 6.02327150 3.27991730 2.39828380 5.84044490 5.84500480 3.46379500 4.29444460 2.48317730 5.05912310 7.28246260 5.55879720 6.50677130 3.59782230 3.40417010 1.10157350 6.56010240 2.08879010 2.41047740 4.94696940 6.43904680 2.67907100 3.18822820 6.83584150 3.75553610 5.36601250 1.01832570 4.89986960 7.43655470 3.14964370 5.55136300 8.51665720 4.29655320 7.16629230 3.15265980 6.65059310 6.80855860 2.62730470 5.92262110 7.03911340 4.95061180 3.40269980 6.72352970 5.97497320 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1350 Maximum index for augmentation-charges 4068 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3669927E+03 (-0.1429864E+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 = 855.37062505 -Hartree energ DENC = -2649.37605691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84992880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00428179 eigenvalues EBANDS = -271.58088779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.99270892 eV energy without entropy = 366.98842713 energy(sigma->0) = 366.99128166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3648587E+03 (-0.3528478E+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 = 855.37062505 -Hartree energ DENC = -2649.37605691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84992880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00232520 eigenvalues EBANDS = -636.43758591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.13405422 eV energy without entropy = 2.13172901 energy(sigma->0) = 2.13327915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9778825E+02 (-0.9745683E+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 = 855.37062505 -Hartree energ DENC = -2649.37605691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84992880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01999686 eigenvalues EBANDS = -734.24350853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65419674 eV energy without entropy = -95.67419360 energy(sigma->0) = -95.66086236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4600849E+01 (-0.4590229E+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 = 855.37062505 -Hartree energ DENC = -2649.37605691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84992880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02745917 eigenvalues EBANDS = -738.85181968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25504558 eV energy without entropy = -100.28250476 energy(sigma->0) = -100.26419864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8971317E-01 (-0.8967554E-01) number of electron 50.0000030 magnetization augmentation part 2.6734175 magnetization Broyden mixing: rms(total) = 0.22252E+01 rms(broyden)= 0.22242E+01 rms(prec ) = 0.27368E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2649.37605691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84992880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02706998 eigenvalues EBANDS = -738.94114365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34475875 eV energy without entropy = -100.37182873 energy(sigma->0) = -100.35378208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8665255E+01 (-0.3095885E+01) number of electron 50.0000025 magnetization augmentation part 2.1109883 magnetization Broyden mixing: rms(total) = 0.11729E+01 rms(broyden)= 0.11726E+01 rms(prec ) = 0.13062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 1.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2752.65529436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63186936 PAW double counting = 3108.31748788 -3046.73689660 entropy T*S EENTRO = 0.02266786 eigenvalues EBANDS = -632.26511440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67950401 eV energy without entropy = -91.70217187 energy(sigma->0) = -91.68705996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8223909E+00 (-0.1834982E+00) number of electron 50.0000025 magnetization augmentation part 2.0226079 magnetization Broyden mixing: rms(total) = 0.48450E+00 rms(broyden)= 0.48443E+00 rms(prec ) = 0.59098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 1.1438 1.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2779.08269431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73705407 PAW double counting = 4745.04678524 -4683.57963928 entropy T*S EENTRO = 0.02097028 eigenvalues EBANDS = -607.00536537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85711314 eV energy without entropy = -90.87808341 energy(sigma->0) = -90.86410323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3820718E+00 (-0.5528240E-01) number of electron 50.0000026 magnetization augmentation part 2.0461902 magnetization Broyden mixing: rms(total) = 0.16968E+00 rms(broyden)= 0.16967E+00 rms(prec ) = 0.23072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 2.2024 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2793.91192808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96576925 PAW double counting = 5453.63048789 -5392.16444041 entropy T*S EENTRO = 0.01973911 eigenvalues EBANDS = -593.02044534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47504134 eV energy without entropy = -90.49478045 energy(sigma->0) = -90.48162105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8662352E-01 (-0.1375398E-01) number of electron 50.0000027 magnetization augmentation part 2.0496675 magnetization Broyden mixing: rms(total) = 0.42917E-01 rms(broyden)= 0.42894E-01 rms(prec ) = 0.85381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5353 2.3953 1.1063 1.1063 1.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2810.00059123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00662126 PAW double counting = 5767.20361907 -5705.79370577 entropy T*S EENTRO = 0.01916674 eigenvalues EBANDS = -577.82930414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38841783 eV energy without entropy = -90.40758456 energy(sigma->0) = -90.39480674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5329700E-02 (-0.5028759E-02) number of electron 50.0000026 magnetization augmentation part 2.0385891 magnetization Broyden mixing: rms(total) = 0.33106E-01 rms(broyden)= 0.33091E-01 rms(prec ) = 0.54947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 2.2662 2.2662 0.9221 1.1258 1.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2818.96433552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38664374 PAW double counting = 5805.45421803 -5744.05951243 entropy T*S EENTRO = 0.01876132 eigenvalues EBANDS = -569.22463951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38308813 eV energy without entropy = -90.40184945 energy(sigma->0) = -90.38934190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3563117E-02 (-0.8047896E-03) number of electron 50.0000026 magnetization augmentation part 2.0416752 magnetization Broyden mixing: rms(total) = 0.12654E-01 rms(broyden)= 0.12652E-01 rms(prec ) = 0.31651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 2.6629 1.9702 1.0279 1.1764 1.2257 1.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2819.48553875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31093746 PAW double counting = 5748.55830568 -5687.12825777 entropy T*S EENTRO = 0.01859123 eigenvalues EBANDS = -568.66646533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38665124 eV energy without entropy = -90.40524247 energy(sigma->0) = -90.39284832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3156821E-02 (-0.7405959E-03) number of electron 50.0000027 magnetization augmentation part 2.0457731 magnetization Broyden mixing: rms(total) = 0.13972E-01 rms(broyden)= 0.13962E-01 rms(prec ) = 0.24231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 2.6254 2.6254 0.9637 1.1368 1.1368 1.0489 1.0489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2821.98031472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38711553 PAW double counting = 5749.92048586 -5688.47842143 entropy T*S EENTRO = 0.01827525 eigenvalues EBANDS = -566.26272479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38980806 eV energy without entropy = -90.40808331 energy(sigma->0) = -90.39589981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2371379E-02 (-0.1999683E-03) number of electron 50.0000026 magnetization augmentation part 2.0437373 magnetization Broyden mixing: rms(total) = 0.81031E-02 rms(broyden)= 0.81009E-02 rms(prec ) = 0.15339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 3.2787 2.5056 2.0368 0.9337 1.0893 1.0893 1.0660 1.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2822.91311853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38106064 PAW double counting = 5733.72515473 -5672.28152995 entropy T*S EENTRO = 0.01827639 eigenvalues EBANDS = -565.32779896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39217944 eV energy without entropy = -90.41045584 energy(sigma->0) = -90.39827157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3276773E-02 (-0.1495336E-03) number of electron 50.0000026 magnetization augmentation part 2.0422783 magnetization Broyden mixing: rms(total) = 0.71335E-02 rms(broyden)= 0.71307E-02 rms(prec ) = 0.10482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6942 4.2866 2.4187 2.4187 1.1502 1.1502 1.0668 0.8903 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.44888716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42172812 PAW double counting = 5744.50966754 -5683.06622073 entropy T*S EENTRO = 0.01813902 eigenvalues EBANDS = -563.83565926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39545622 eV energy without entropy = -90.41359524 energy(sigma->0) = -90.40150256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1800009E-02 (-0.3038314E-04) number of electron 50.0000026 magnetization augmentation part 2.0414490 magnetization Broyden mixing: rms(total) = 0.56589E-02 rms(broyden)= 0.56581E-02 rms(prec ) = 0.80237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 5.0879 2.6495 2.3924 1.0573 1.0573 1.3887 1.0837 1.0837 0.9270 0.9270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.93479348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43351619 PAW double counting = 5747.05159157 -5685.61015268 entropy T*S EENTRO = 0.01807608 eigenvalues EBANDS = -563.36127014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39725622 eV energy without entropy = -90.41533230 energy(sigma->0) = -90.40328158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1530427E-02 (-0.1113387E-03) number of electron 50.0000026 magnetization augmentation part 2.0437715 magnetization Broyden mixing: rms(total) = 0.38994E-02 rms(broyden)= 0.38934E-02 rms(prec ) = 0.53789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8351 5.9275 2.8306 2.5502 1.7747 1.0191 1.0191 1.1229 1.1229 0.9775 0.9775 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.82677968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41558064 PAW double counting = 5740.13250653 -5678.68627624 entropy T*S EENTRO = 0.01807077 eigenvalues EBANDS = -563.45766491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39878665 eV energy without entropy = -90.41685742 energy(sigma->0) = -90.40481024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7071735E-03 (-0.1372153E-04) number of electron 50.0000026 magnetization augmentation part 2.0436381 magnetization Broyden mixing: rms(total) = 0.31678E-02 rms(broyden)= 0.31676E-02 rms(prec ) = 0.39693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8395 6.2710 2.9893 2.4192 2.1329 1.0379 1.0379 1.1678 1.1678 0.9671 0.9671 0.9582 0.9582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.89146995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41557073 PAW double counting = 5742.01223402 -5680.56704000 entropy T*S EENTRO = 0.01808938 eigenvalues EBANDS = -563.39265424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39949382 eV energy without entropy = -90.41758320 energy(sigma->0) = -90.40552362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3515227E-03 (-0.1099948E-04) number of electron 50.0000026 magnetization augmentation part 2.0434601 magnetization Broyden mixing: rms(total) = 0.12786E-02 rms(broyden)= 0.12773E-02 rms(prec ) = 0.16878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9498 7.0449 3.5490 2.5096 2.3204 1.6926 1.0612 1.0612 1.1641 1.1641 1.0000 1.0000 0.8900 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.84212900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41161941 PAW double counting = 5743.04012324 -5681.59445133 entropy T*S EENTRO = 0.01807655 eigenvalues EBANDS = -563.43886046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39984535 eV energy without entropy = -90.41792189 energy(sigma->0) = -90.40587086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1668933E-03 (-0.5325524E-05) number of electron 50.0000026 magnetization augmentation part 2.0428740 magnetization Broyden mixing: rms(total) = 0.76171E-03 rms(broyden)= 0.76047E-03 rms(prec ) = 0.96821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9387 7.2610 4.0172 2.6356 2.2853 1.6746 1.0591 1.0591 1.1448 1.1448 1.0944 1.0944 0.9862 0.8426 0.8426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.89649941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41553520 PAW double counting = 5745.88536268 -5684.44072108 entropy T*S EENTRO = 0.01806965 eigenvalues EBANDS = -563.38753554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40001224 eV energy without entropy = -90.41808190 energy(sigma->0) = -90.40603546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3496644E-04 (-0.4408589E-06) number of electron 50.0000026 magnetization augmentation part 2.0428904 magnetization Broyden mixing: rms(total) = 0.72392E-03 rms(broyden)= 0.72384E-03 rms(prec ) = 0.89108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9609 7.5855 4.1204 2.4404 2.4404 1.9407 1.5744 1.0774 1.0774 1.1902 1.1902 1.0776 1.0776 0.9382 0.8414 0.8414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.88266070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41474308 PAW double counting = 5745.32197497 -5683.87726428 entropy T*S EENTRO = 0.01808257 eigenvalues EBANDS = -563.40069910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40004721 eV energy without entropy = -90.41812978 energy(sigma->0) = -90.40607473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.4163543E-04 (-0.8448532E-06) number of electron 50.0000026 magnetization augmentation part 2.0429639 magnetization Broyden mixing: rms(total) = 0.44547E-03 rms(broyden)= 0.44534E-03 rms(prec ) = 0.57231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9512 7.6640 4.3406 2.8383 2.8383 2.1086 1.5949 1.0658 1.0658 1.0754 1.0754 1.0827 1.0827 0.9095 0.8516 0.8127 0.8127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.86811136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41430549 PAW double counting = 5743.96515854 -5682.52037190 entropy T*S EENTRO = 0.01809224 eigenvalues EBANDS = -563.41493808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40008884 eV energy without entropy = -90.41818108 energy(sigma->0) = -90.40611959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6907947E-05 (-0.5652178E-06) number of electron 50.0000026 magnetization augmentation part 2.0429639 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.37062505 -Hartree energ DENC = -2824.86090458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41395936 PAW double counting = 5743.72402930 -5682.27909892 entropy T*S EENTRO = 0.01808306 eigenvalues EBANDS = -563.42194022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40009575 eV energy without entropy = -90.41817881 energy(sigma->0) = -90.40612344 -------------------------------------------------------------------------------------------------------- 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 -79.6765 2 -79.6913 3 -79.6333 4 -79.6573 5 -93.0578 6 -93.0858 7 -92.9917 8 -92.8552 9 -39.6094 10 -39.5835 11 -39.6298 12 -39.6436 13 -39.6100 14 -39.6743 15 -39.7630 16 -39.8224 17 -39.8566 18 -44.0716 E-fermi : -5.7797 XC(G=0): -2.6687 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2220 2.00000 2 -24.0136 2.00000 3 -23.6796 2.00000 4 -23.3422 2.00000 5 -14.0857 2.00000 6 -13.3819 2.00000 7 -12.6611 2.00000 8 -11.6326 2.00000 9 -10.5600 2.00000 10 -9.7422 2.00000 11 -9.4532 2.00000 12 -9.2947 2.00000 13 -9.0107 2.00000 14 -8.6151 2.00000 15 -8.4610 2.00000 16 -8.1783 2.00000 17 -7.9265 2.00000 18 -7.6427 2.00000 19 -7.1563 2.00000 20 -6.8187 2.00000 21 -6.7132 2.00000 22 -6.5469 2.00000 23 -6.4676 2.00001 24 -6.1551 2.02329 25 -5.9373 1.97381 26 -0.0792 0.00000 27 0.0852 0.00000 28 0.5313 0.00000 29 0.6078 0.00000 30 0.7210 0.00000 31 1.1263 0.00000 32 1.3981 0.00000 33 1.5126 0.00000 34 1.5344 0.00000 35 1.7170 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2226 2.00000 2 -24.0142 2.00000 3 -23.6801 2.00000 4 -23.3426 2.00000 5 -14.0859 2.00000 6 -13.3822 2.00000 7 -12.6616 2.00000 8 -11.6329 2.00000 9 -10.5596 2.00000 10 -9.7421 2.00000 11 -9.4557 2.00000 12 -9.2949 2.00000 13 -9.0104 2.00000 14 -8.6157 2.00000 15 -8.4610 2.00000 16 -8.1778 2.00000 17 -7.9273 2.00000 18 -7.6434 2.00000 19 -7.1589 2.00000 20 -6.8200 2.00000 21 -6.7141 2.00000 22 -6.5469 2.00000 23 -6.4711 2.00001 24 -6.1488 2.02550 25 -5.9434 1.98933 26 -0.0276 0.00000 27 0.1421 0.00000 28 0.5444 0.00000 29 0.6475 0.00000 30 0.7697 0.00000 31 0.8902 0.00000 32 1.2678 0.00000 33 1.4363 0.00000 34 1.6186 0.00000 35 1.7187 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.420E+02 0.164E+03 0.511E+02 0.442E+02 -.178E+03 -.573E+02 -.204E+01 0.145E+02 0.614E+01 -.692E-04 -.213E-03 0.558E-03 -.127E+02 -.415E+02 0.127E+03 -.366E+01 0.374E+02 -.137E+03 0.164E+02 0.430E+01 0.104E+02 0.978E-03 0.436E-03 -.881E-05 0.171E+02 0.668E+02 -.162E+03 -.636E+01 -.711E+02 0.178E+03 -.108E+02 0.449E+01 -.158E+02 0.274E-04 -.634E-03 0.279E-03 0.105E+03 -.143E+03 0.524E+02 -.134E+03 0.138E+03 -.751E+02 0.291E+02 0.457E+01 0.227E+02 -.640E-03 0.631E-03 -.123E-03 0.970E+02 0.145E+03 -.190E+01 -.997E+02 -.147E+03 0.159E+01 0.271E+01 0.216E+01 0.193E+00 -.104E-02 -.340E-03 0.100E-02 -.157E+03 0.613E+02 0.313E+02 0.161E+03 -.621E+02 -.314E+02 -.398E+01 0.636E+00 0.178E+00 0.127E-02 0.136E-04 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(eV) --------------------------------------------------- free energy TOTEN = -90.4000957505 eV energy without entropy= -90.4181788101 energy(sigma->0) = -90.40612344 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.982 0.005 4.220 2 1.235 2.972 0.005 4.212 3 1.237 2.973 0.005 4.215 4 1.243 2.952 0.010 4.205 5 0.671 0.961 0.312 1.944 6 0.671 0.962 0.312 1.944 7 0.675 0.960 0.298 1.933 8 0.687 0.977 0.202 1.866 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 158.811 User time (sec): 157.999 System time (sec): 0.812 Elapsed time (sec): 158.876 Maximum memory used (kb): 889540. Average memory used (kb): N/A Minor page faults: 167341 Major page faults: 0 Voluntary context switches: 2145