vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:45:33 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 0.470 0.219 0.482- 6 1.64 5 1.65 2 0.549 0.463 0.401- 8 1.64 6 1.64 3 0.334 0.355 0.673- 5 1.64 7 1.65 4 0.365 0.590 0.549- 7 1.66 8 1.67 5 0.332 0.225 0.572- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.516 0.681- 14 1.49 13 1.50 3 1.65 4 1.66 8 0.501 0.611 0.455- 16 1.49 17 1.50 2 1.64 4 1.67 9 0.329 0.107 0.660- 5 1.48 10 0.215 0.234 0.479- 5 1.49 11 0.663 0.251 0.325- 6 1.48 12 0.694 0.330 0.556- 6 1.49 13 0.149 0.535 0.679- 7 1.50 14 0.352 0.571 0.808- 7 1.49 15 0.345 0.810 0.418- 18 0.75 16 0.488 0.684 0.326- 8 1.49 17 0.601 0.681 0.542- 8 1.50 18 0.328 0.779 0.484- 15 0.75 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) 0.470219910 0.218785550 0.482352520 0.548643870 0.463387660 0.400861780 0.333829990 0.354893410 0.672519590 0.365450330 0.590318010 0.549283300 0.331954820 0.225296910 0.571530740 0.598698140 0.312967450 0.442680750 0.297038500 0.515527540 0.680755010 0.501340260 0.610527640 0.454817680 0.328675050 0.107074720 0.659781670 0.215051150 0.234034100 0.479359690 0.663384250 0.250765980 0.324742940 0.693762250 0.329723740 0.556436220 0.148523660 0.535226270 0.678757500 0.351728530 0.570548860 0.808276300 0.344880950 0.810107890 0.417547570 0.487609480 0.683756050 0.325856410 0.600938120 0.680639240 0.541819360 0.328356880 0.778936930 0.483678940 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) 0.47021991 0.21878555 0.48235252 0.54864387 0.46338766 0.40086178 0.33382999 0.35489341 0.67251959 0.36545033 0.59031801 0.54928330 0.33195482 0.22529691 0.57153074 0.59869814 0.31296745 0.44268075 0.29703850 0.51552754 0.68075501 0.50134026 0.61052764 0.45481768 0.32867505 0.10707472 0.65978167 0.21505115 0.23403410 0.47935969 0.66338425 0.25076598 0.32474294 0.69376225 0.32972374 0.55643622 0.14852366 0.53522627 0.67875750 0.35172853 0.57054886 0.80827630 0.34488095 0.81010789 0.41754757 0.48760948 0.68375605 0.32585641 0.60093812 0.68063924 0.54181936 0.32835688 0.77893693 0.48367894 position of ions in cartesian coordinates (Angst): 4.70219910 2.18785550 4.82352520 5.48643870 4.63387660 4.00861780 3.33829990 3.54893410 6.72519590 3.65450330 5.90318010 5.49283300 3.31954820 2.25296910 5.71530740 5.98698140 3.12967450 4.42680750 2.97038500 5.15527540 6.80755010 5.01340260 6.10527640 4.54817680 3.28675050 1.07074720 6.59781670 2.15051150 2.34034100 4.79359690 6.63384250 2.50765980 3.24742940 6.93762250 3.29723740 5.56436220 1.48523660 5.35226270 6.78757500 3.51728530 5.70548860 8.08276300 3.44880950 8.10107890 4.17547570 4.87609480 6.83756050 3.25856410 6.00938120 6.80639240 5.41819360 3.28356880 7.78936930 4.83678940 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3738888E+03 (-0.1430790E+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 = 1120.28397715 -Hartree energ DENC = -2911.67303043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35647017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00562672 eigenvalues EBANDS = -267.80908717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.88877443 eV energy without entropy = 373.88314771 energy(sigma->0) = 373.88689886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3700841E+03 (-0.3572001E+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 = 1120.28397715 -Hartree energ DENC = -2911.67303043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35647017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00466106 eigenvalues EBANDS = -637.89224374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80465220 eV energy without entropy = 3.79999114 energy(sigma->0) = 3.80309851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1000807E+03 (-0.9974174E+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 = 1120.28397715 -Hartree energ DENC = -2911.67303043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35647017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01523518 eigenvalues EBANDS = -737.98356764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.27609757 eV energy without entropy = -96.29133276 energy(sigma->0) = -96.28117597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4437702E+01 (-0.4427016E+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 = 1120.28397715 -Hartree energ DENC = -2911.67303043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35647017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01985297 eigenvalues EBANDS = -742.42588777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.71379992 eV energy without entropy = -100.73365288 energy(sigma->0) = -100.72041757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8811268E-01 (-0.8807764E-01) number of electron 50.0000096 magnetization augmentation part 2.6938457 magnetization Broyden mixing: rms(total) = 0.22579E+01 rms(broyden)= 0.22570E+01 rms(prec ) = 0.27604E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -2911.67303043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35647017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01945734 eigenvalues EBANDS = -742.51360482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.80191260 eV energy without entropy = -100.82136994 energy(sigma->0) = -100.80839838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8572032E+01 (-0.3057739E+01) number of electron 50.0000081 magnetization augmentation part 2.1261984 magnetization Broyden mixing: rms(total) = 0.11814E+01 rms(broyden)= 0.11810E+01 rms(prec ) = 0.13140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3013.24625656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.10114999 PAW double counting = 3139.65588113 -3078.02869208 entropy T*S EENTRO = 0.02267097 eigenvalues EBANDS = -637.65376239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.22988061 eV energy without entropy = -92.25255158 energy(sigma->0) = -92.23743760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8596854E+00 (-0.1656713E+00) number of electron 50.0000080 magnetization augmentation part 2.0392210 magnetization Broyden mixing: rms(total) = 0.48148E+00 rms(broyden)= 0.48141E+00 rms(prec ) = 0.58674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1118 1.4401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3039.76376328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23731279 PAW double counting = 4827.75337126 -4766.24442764 entropy T*S EENTRO = 0.01893063 eigenvalues EBANDS = -612.29074725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37019516 eV energy without entropy = -91.38912579 energy(sigma->0) = -91.37650537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3829923E+00 (-0.5663073E-01) number of electron 50.0000081 magnetization augmentation part 2.0590635 magnetization Broyden mixing: rms(total) = 0.16264E+00 rms(broyden)= 0.16262E+00 rms(prec ) = 0.22344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.1780 1.1100 1.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3055.59525405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52371753 PAW double counting = 5584.23419550 -5522.73135992 entropy T*S EENTRO = 0.01592478 eigenvalues EBANDS = -597.35355503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.98720286 eV energy without entropy = -91.00312764 energy(sigma->0) = -90.99251112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8543267E-01 (-0.1303104E-01) number of electron 50.0000080 magnetization augmentation part 2.0607501 magnetization Broyden mixing: rms(total) = 0.43055E-01 rms(broyden)= 0.43033E-01 rms(prec ) = 0.87585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5872 2.4708 1.0934 1.0934 1.6914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3071.58029078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51590997 PAW double counting = 5874.25082118 -5812.80201000 entropy T*S EENTRO = 0.01544744 eigenvalues EBANDS = -582.22077633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90177019 eV energy without entropy = -90.91721763 energy(sigma->0) = -90.90691934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1025796E-01 (-0.4845819E-02) number of electron 50.0000080 magnetization augmentation part 2.0502401 magnetization Broyden mixing: rms(total) = 0.31389E-01 rms(broyden)= 0.31376E-01 rms(prec ) = 0.54537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6336 2.4598 2.4598 0.9467 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3081.98715913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92656901 PAW double counting = 5891.84391427 -5830.41027696 entropy T*S EENTRO = 0.01576537 eigenvalues EBANDS = -572.19945313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89151223 eV energy without entropy = -90.90727760 energy(sigma->0) = -90.89676735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4860183E-02 (-0.1432110E-02) number of electron 50.0000080 magnetization augmentation part 2.0581593 magnetization Broyden mixing: rms(total) = 0.16191E-01 rms(broyden)= 0.16182E-01 rms(prec ) = 0.31607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6070 2.6259 2.3828 0.9219 1.1452 1.1452 1.4212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3082.97112548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81243778 PAW double counting = 5800.74343842 -5739.26101686 entropy T*S EENTRO = 0.01567341 eigenvalues EBANDS = -571.15490801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89637241 eV energy without entropy = -90.91204582 energy(sigma->0) = -90.90159688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2289950E-02 (-0.2772263E-03) number of electron 50.0000080 magnetization augmentation part 2.0589790 magnetization Broyden mixing: rms(total) = 0.14328E-01 rms(broyden)= 0.14327E-01 rms(prec ) = 0.23480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 3.2934 2.6284 1.7829 0.9838 1.0557 1.1403 1.1403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3085.52981632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89577746 PAW double counting = 5816.58990919 -5755.10453272 entropy T*S EENTRO = 0.01555527 eigenvalues EBANDS = -568.68468358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89866236 eV energy without entropy = -90.91421763 energy(sigma->0) = -90.90384745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.4244705E-02 (-0.3805777E-03) number of electron 50.0000080 magnetization augmentation part 2.0541682 magnetization Broyden mixing: rms(total) = 0.65267E-02 rms(broyden)= 0.65177E-02 rms(prec ) = 0.11062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7348 3.9302 2.4052 2.2948 0.9542 1.1030 1.1030 1.0441 1.0441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3087.85158104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94669306 PAW double counting = 5829.32373622 -5767.84250448 entropy T*S EENTRO = 0.01557327 eigenvalues EBANDS = -566.41395245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90290707 eV energy without entropy = -90.91848034 energy(sigma->0) = -90.90809816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1879758E-02 (-0.4600033E-04) number of electron 50.0000080 magnetization augmentation part 2.0544800 magnetization Broyden mixing: rms(total) = 0.47899E-02 rms(broyden)= 0.47895E-02 rms(prec ) = 0.78023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9227 5.3733 2.7056 2.3982 1.3831 0.9352 1.1560 1.1560 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.34644165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95579369 PAW double counting = 5832.86618016 -5771.38309882 entropy T*S EENTRO = 0.01560906 eigenvalues EBANDS = -565.93195762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90478682 eV energy without entropy = -90.92039589 energy(sigma->0) = -90.90998985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3324068E-02 (-0.6122025E-04) number of electron 50.0000080 magnetization augmentation part 2.0549946 magnetization Broyden mixing: rms(total) = 0.29124E-02 rms(broyden)= 0.29106E-02 rms(prec ) = 0.43096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9045 6.0518 2.7231 2.3464 1.8169 1.0550 1.0550 1.0926 1.0926 0.9056 0.9056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.64301627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95135056 PAW double counting = 5829.26020465 -5767.77876941 entropy T*S EENTRO = 0.01568294 eigenvalues EBANDS = -565.63269170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90811089 eV energy without entropy = -90.92379383 energy(sigma->0) = -90.91333854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7723497E-03 (-0.9453499E-05) number of electron 50.0000080 magnetization augmentation part 2.0555662 magnetization Broyden mixing: rms(total) = 0.18388E-02 rms(broyden)= 0.18383E-02 rms(prec ) = 0.28774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 6.2535 2.7731 2.4813 1.8331 1.0714 1.0714 0.9136 1.0144 1.0144 1.1150 1.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.56119409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94212232 PAW double counting = 5825.46668005 -5763.98366722 entropy T*S EENTRO = 0.01567195 eigenvalues EBANDS = -565.70762460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90888324 eV energy without entropy = -90.92455519 energy(sigma->0) = -90.91410723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.6872436E-03 (-0.9602840E-05) number of electron 50.0000080 magnetization augmentation part 2.0556490 magnetization Broyden mixing: rms(total) = 0.97754E-03 rms(broyden)= 0.97601E-03 rms(prec ) = 0.16119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0081 7.0691 3.4375 2.5371 2.3070 1.5307 1.0806 1.0806 1.0926 1.0926 0.9145 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.55795176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94091280 PAW double counting = 5827.50666115 -5766.02352574 entropy T*S EENTRO = 0.01562962 eigenvalues EBANDS = -565.71042491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90957049 eV energy without entropy = -90.92520011 energy(sigma->0) = -90.91478036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.4531578E-03 (-0.4276654E-05) number of electron 50.0000080 magnetization augmentation part 2.0556152 magnetization Broyden mixing: rms(total) = 0.98745E-03 rms(broyden)= 0.98733E-03 rms(prec ) = 0.12576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0182 7.3567 3.8597 2.5425 2.4261 1.7206 1.0688 1.0688 1.0869 1.0869 1.0794 1.0794 0.9307 0.9307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.49689680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93697499 PAW double counting = 5826.71015652 -5765.22704587 entropy T*S EENTRO = 0.01563655 eigenvalues EBANDS = -565.76797739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91002364 eV energy without entropy = -90.92566020 energy(sigma->0) = -90.91523583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.8577555E-04 (-0.8252355E-06) number of electron 50.0000080 magnetization augmentation part 2.0555228 magnetization Broyden mixing: rms(total) = 0.43276E-03 rms(broyden)= 0.43259E-03 rms(prec ) = 0.58462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0670 7.5238 4.4104 2.5916 2.5916 2.0339 1.1182 1.1182 1.3271 1.0998 1.0998 0.9571 0.9385 1.0640 1.0640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.49731323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93735896 PAW double counting = 5827.15469080 -5765.67167520 entropy T*S EENTRO = 0.01565590 eigenvalues EBANDS = -565.76795498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91010942 eV energy without entropy = -90.92576532 energy(sigma->0) = -90.91532805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) :-0.6542342E-04 (-0.1659265E-05) number of electron 50.0000080 magnetization augmentation part 2.0553628 magnetization Broyden mixing: rms(total) = 0.44676E-03 rms(broyden)= 0.44627E-03 rms(prec ) = 0.56119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0398 7.7407 4.5879 2.7399 2.4482 1.8065 1.1349 1.1349 1.5212 1.1626 1.1626 1.1727 1.1727 0.8904 0.9606 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.50976396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93873618 PAW double counting = 5827.56270855 -5766.08007884 entropy T*S EENTRO = 0.01567208 eigenvalues EBANDS = -565.75657719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91017484 eV energy without entropy = -90.92584692 energy(sigma->0) = -90.91539887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.8559493E-05 (-0.1910154E-06) number of electron 50.0000080 magnetization augmentation part 2.0553628 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1120.28397715 -Hartree energ DENC = -3088.50837660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93854916 PAW double counting = 5827.44098068 -5765.95830052 entropy T*S EENTRO = 0.01565958 eigenvalues EBANDS = -565.75782405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91018340 eV energy without entropy = -90.92584299 energy(sigma->0) = -90.91540326 -------------------------------------------------------------------------------------------------------- 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 -79.6840 2 -79.6514 3 -79.7196 4 -79.6845 5 -93.1213 6 -93.0787 7 -93.2662 8 -93.1958 9 -39.6705 10 -39.7224 11 -39.6663 12 -39.6400 13 -39.7446 14 -39.7505 15 -40.3175 16 -39.6257 17 -39.6633 18 -40.4790 E-fermi : -5.7399 XC(G=0): -2.5724 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3148 2.00000 2 -23.7834 2.00000 3 -23.7519 2.00000 4 -23.1983 2.00000 5 -14.2480 2.00000 6 -13.0216 2.00000 7 -13.0044 2.00000 8 -11.0134 2.00000 9 -10.4963 2.00000 10 -9.9590 2.00000 11 -9.5959 2.00000 12 -9.2721 2.00000 13 -9.1953 2.00000 14 -8.9149 2.00000 15 -8.5080 2.00000 16 -8.4396 2.00000 17 -8.0152 2.00000 18 -7.6165 2.00000 19 -7.5556 2.00000 20 -7.1089 2.00000 21 -6.9033 2.00000 22 -6.6545 2.00000 23 -6.2235 2.00332 24 -6.1666 2.01015 25 -5.9026 1.98682 26 0.1628 0.00000 27 0.3321 0.00000 28 0.4349 0.00000 29 0.6213 0.00000 30 0.7712 0.00000 31 1.2979 0.00000 32 1.4377 0.00000 33 1.4996 0.00000 34 1.5473 0.00000 35 1.7555 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3152 2.00000 2 -23.7840 2.00000 3 -23.7524 2.00000 4 -23.1988 2.00000 5 -14.2482 2.00000 6 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------------------------------------------------------------------------------------- Total -3.2644330 -0.1153797 -4.4068878 -1.4831381 -0.5408984 0.8842955 in kB -5.2302005 -0.1848587 -7.0606158 -2.3762502 -0.8666152 1.4167982 external PRESSURE = -4.1585583 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.149E-03 -.127E-03 -.396E+02 -.325E+02 -.199E+02 0.417E+02 0.339E+02 0.216E+02 -.205E+01 -.150E+01 -.181E+01 0.526E-04 0.101E-03 0.544E-04 0.213E+02 -.241E+02 -.870E+01 -.227E+02 0.224E+02 0.132E+02 0.124E+01 0.215E+01 -.453E+01 0.404E-04 0.145E-03 0.958E-05 ----------------------------------------------------------------------------------------------- -.483E+00 -.132E+02 -.152E+02 0.711E-14 -.711E-14 -.124E-12 0.499E+00 0.132E+02 0.151E+02 0.190E-02 -.229E-02 0.292E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70220 2.18786 4.82353 -0.047062 -0.007961 0.087060 5.48644 4.63388 4.00862 0.200714 -0.153288 0.048165 3.33830 3.54893 6.72520 -0.141229 0.317252 0.177611 3.65450 5.90318 5.49283 0.046782 -0.264046 0.126875 3.31955 2.25297 5.71531 0.083128 -0.069652 0.052159 5.98698 3.12967 4.42681 0.135924 0.032107 -0.064870 2.97038 5.15528 6.80755 0.188577 0.022162 -0.346926 5.01340 6.10528 4.54818 -0.071093 -0.044984 0.106842 3.28675 1.07075 6.59782 -0.061834 -0.216844 -0.014208 2.15051 2.34034 4.79360 0.033310 -0.025183 0.008369 6.63384 2.50766 3.24743 0.025132 -0.026650 -0.015629 6.93762 3.29724 5.56436 -0.038549 -0.168210 0.064824 1.48524 5.35226 6.78758 0.189989 -0.010771 -0.164502 3.51729 5.70549 8.08276 0.081084 -0.068238 -0.131139 3.44881 8.10108 4.17548 -0.138104 0.442697 -0.068190 4.87609 6.83756 3.25856 -0.266619 -0.004410 0.218614 6.00938 6.80639 5.41819 0.033126 -0.170094 -0.067195 3.28357 7.78937 4.83679 -0.253276 0.416113 -0.017861 ----------------------------------------------------------------------------------- total drift: 0.018853 0.004349 -0.010970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.9101834021 eV energy without entropy= -90.9258429855 energy(sigma->0) = -90.91540326 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.238 2.977 0.005 4.220 3 1.237 2.970 0.005 4.213 4 1.235 2.965 0.005 4.205 5 0.675 0.960 0.305 1.940 6 0.673 0.963 0.309 1.944 7 0.670 0.942 0.294 1.906 8 0.672 0.943 0.298 1.913 9 0.154 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.160 0.001 0.000 0.161 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.70 1.23 26.09 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 152.471 User time (sec): 151.703 System time (sec): 0.768 Elapsed time (sec): 152.650 Maximum memory used (kb): 884504. Average memory used (kb): N/A Minor page faults: 152435 Major page faults: 0 Voluntary context switches: 2614