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 03:20:29 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 0.466 0.250 0.476- 6 1.64 5 1.64 2 0.555 0.476 0.356- 6 1.64 8 1.65 3 0.327 0.378 0.668- 5 1.64 7 1.65 4 0.267 0.643 0.628- 18 0.98 7 1.65 5 0.327 0.251 0.565- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.258 0.514 0.731- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.536 0.640 0.366- 15 1.49 16 1.49 17 1.51 2 1.65 9 0.324 0.124 0.644- 5 1.49 10 0.211 0.260 0.471- 5 1.49 11 0.668 0.253 0.326- 6 1.48 12 0.684 0.365 0.546- 6 1.49 13 0.111 0.492 0.750- 7 1.49 14 0.331 0.540 0.857- 7 1.49 15 0.397 0.673 0.328- 8 1.49 16 0.634 0.707 0.275- 8 1.49 17 0.560 0.688 0.507- 8 1.51 18 0.355 0.684 0.609- 4 0.98 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) 0.465692150 0.250253330 0.476392480 0.555299960 0.476209380 0.356298540 0.327015340 0.378486450 0.668067050 0.267452710 0.643329580 0.628061420 0.327374090 0.250934590 0.564917490 0.597910220 0.334622490 0.427752410 0.257550890 0.514091670 0.730618800 0.536236830 0.639547650 0.365875500 0.324428830 0.124412840 0.643869270 0.211114740 0.260116640 0.471418120 0.668397720 0.252508330 0.326316910 0.683596440 0.364802950 0.545887070 0.111448270 0.492417640 0.750335640 0.331120930 0.539778070 0.857043930 0.396631430 0.672731880 0.327594590 0.633930310 0.706905210 0.275053910 0.560264770 0.687670440 0.506537430 0.354620390 0.683698790 0.609017400 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) 0.46569215 0.25025333 0.47639248 0.55529996 0.47620938 0.35629854 0.32701534 0.37848645 0.66806705 0.26745271 0.64332958 0.62806142 0.32737409 0.25093459 0.56491749 0.59791022 0.33462249 0.42775241 0.25755089 0.51409167 0.73061880 0.53623683 0.63954765 0.36587550 0.32442883 0.12441284 0.64386927 0.21111474 0.26011664 0.47141812 0.66839772 0.25250833 0.32631691 0.68359644 0.36480295 0.54588707 0.11144827 0.49241764 0.75033564 0.33112093 0.53977807 0.85704393 0.39663143 0.67273188 0.32759459 0.63393031 0.70690521 0.27505391 0.56026477 0.68767044 0.50653743 0.35462039 0.68369879 0.60901740 position of ions in cartesian coordinates (Angst): 4.65692150 2.50253330 4.76392480 5.55299960 4.76209380 3.56298540 3.27015340 3.78486450 6.68067050 2.67452710 6.43329580 6.28061420 3.27374090 2.50934590 5.64917490 5.97910220 3.34622490 4.27752410 2.57550890 5.14091670 7.30618800 5.36236830 6.39547650 3.65875500 3.24428830 1.24412840 6.43869270 2.11114740 2.60116640 4.71418120 6.68397720 2.52508330 3.26316910 6.83596440 3.64802950 5.45887070 1.11448270 4.92417640 7.50335640 3.31120930 5.39778070 8.57043930 3.96631430 6.72731880 3.27594590 6.33930310 7.06905210 2.75053910 5.60264770 6.87670440 5.06537430 3.54620390 6.83698790 6.09017400 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3653036E+03 (-0.1429426E+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 = 843.72799319 -Hartree energ DENC = -2639.16284964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81445596 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00029252 eigenvalues EBANDS = -271.80056305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.30356194 eV energy without entropy = 365.30385446 energy(sigma->0) = 365.30365944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3621193E+03 (-0.3492809E+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 = 843.72799319 -Hartree energ DENC = -2639.16284964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81445596 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00320624 eigenvalues EBANDS = -633.92335131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.18427244 eV energy without entropy = 3.18106620 energy(sigma->0) = 3.18320370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9872608E+02 (-0.9837534E+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 = 843.72799319 -Hartree energ DENC = -2639.16284964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81445596 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02070223 eigenvalues EBANDS = -732.66692352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.54180378 eV energy without entropy = -95.56250602 energy(sigma->0) = -95.54870453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4637642E+01 (-0.4626293E+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 = 843.72799319 -Hartree energ DENC = -2639.16284964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81445596 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02761549 eigenvalues EBANDS = -737.31147916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17944616 eV energy without entropy = -100.20706165 energy(sigma->0) = -100.18865133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9308552E-01 (-0.9303893E-01) number of electron 49.9999918 magnetization augmentation part 2.6701364 magnetization Broyden mixing: rms(total) = 0.22166E+01 rms(broyden)= 0.22156E+01 rms(prec ) = 0.27266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2639.16284964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81445596 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02715127 eigenvalues EBANDS = -737.40410046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27253168 eV energy without entropy = -100.29968295 energy(sigma->0) = -100.28158211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8603322E+01 (-0.3103873E+01) number of electron 49.9999930 magnetization augmentation part 2.1057542 magnetization Broyden mixing: rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01 rms(prec ) = 0.12942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2741.94235010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57127938 PAW double counting = 3099.07669938 -3037.48429966 entropy T*S EENTRO = 0.02299001 eigenvalues EBANDS = -631.27667356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66921015 eV energy without entropy = -91.69220016 energy(sigma->0) = -91.67687349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.7946255E+00 (-0.1829811E+00) number of electron 49.9999932 magnetization augmentation part 2.0199867 magnetization Broyden mixing: rms(total) = 0.48376E+00 rms(broyden)= 0.48369E+00 rms(prec ) = 0.58886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 1.1417 1.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2767.79017090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64028791 PAW double counting = 4706.91993673 -4645.43292843 entropy T*S EENTRO = 0.02076792 eigenvalues EBANDS = -606.59562232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87458470 eV energy without entropy = -90.89535262 energy(sigma->0) = -90.88150734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3754102E+00 (-0.5551058E-01) number of electron 49.9999931 magnetization augmentation part 2.0432127 magnetization Broyden mixing: rms(total) = 0.16631E+00 rms(broyden)= 0.16629E+00 rms(prec ) = 0.22562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2031 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2782.64523703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.87834254 PAW double counting = 5423.03884019 -5361.55226210 entropy T*S EENTRO = 0.01866983 eigenvalues EBANDS = -592.60067233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49917451 eV energy without entropy = -90.51784434 energy(sigma->0) = -90.50539779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8203043E-01 (-0.1331269E-01) number of electron 49.9999931 magnetization augmentation part 2.0462418 magnetization Broyden mixing: rms(total) = 0.42166E-01 rms(broyden)= 0.42143E-01 rms(prec ) = 0.83282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.3901 1.1071 1.1071 1.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2798.43039910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90049764 PAW double counting = 5726.58946860 -5665.15862183 entropy T*S EENTRO = 0.01780327 eigenvalues EBANDS = -577.69903706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41714409 eV energy without entropy = -90.43494736 energy(sigma->0) = -90.42307851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4725409E-02 (-0.4703608E-02) number of electron 49.9999931 magnetization augmentation part 2.0352323 magnetization Broyden mixing: rms(total) = 0.32071E-01 rms(broyden)= 0.32057E-01 rms(prec ) = 0.53550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 2.2873 2.2873 0.9225 1.1260 1.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2807.14326343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27214718 PAW double counting = 5762.87817262 -5701.46216224 entropy T*S EENTRO = 0.01722087 eigenvalues EBANDS = -569.33767807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41241868 eV energy without entropy = -90.42963955 energy(sigma->0) = -90.41815897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4046301E-02 (-0.7568142E-03) number of electron 49.9999931 magnetization augmentation part 2.0385584 magnetization Broyden mixing: rms(total) = 0.12209E-01 rms(broyden)= 0.12207E-01 rms(prec ) = 0.30571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 2.6636 1.9527 1.0067 1.2375 1.2258 1.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2807.79768807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20330373 PAW double counting = 5705.82909031 -5644.37836810 entropy T*S EENTRO = 0.01699138 eigenvalues EBANDS = -568.65293862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41646498 eV energy without entropy = -90.43345636 energy(sigma->0) = -90.42212877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3472164E-02 (-0.6684789E-03) number of electron 49.9999931 magnetization augmentation part 2.0425483 magnetization Broyden mixing: rms(total) = 0.13322E-01 rms(broyden)= 0.13312E-01 rms(prec ) = 0.23089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 2.6059 2.6059 0.9554 1.1236 1.1236 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2810.25278503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27984968 PAW double counting = 5707.56971878 -5646.10808380 entropy T*S EENTRO = 0.01668353 eigenvalues EBANDS = -566.28846469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41993714 eV energy without entropy = -90.43662067 energy(sigma->0) = -90.42549832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2389321E-02 (-0.1624107E-03) number of electron 49.9999931 magnetization augmentation part 2.0406072 magnetization Broyden mixing: rms(total) = 0.75111E-02 rms(broyden)= 0.75094E-02 rms(prec ) = 0.14516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6299 3.2378 2.5659 1.9375 0.9259 1.0873 1.0873 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2811.18055283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27609500 PAW double counting = 5692.78017696 -5631.31770298 entropy T*S EENTRO = 0.01663105 eigenvalues EBANDS = -565.36011806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42232646 eV energy without entropy = -90.43895751 energy(sigma->0) = -90.42787015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3136683E-02 (-0.1482361E-03) number of electron 49.9999931 magnetization augmentation part 2.0391412 magnetization Broyden mixing: rms(total) = 0.67937E-02 rms(broyden)= 0.67903E-02 rms(prec ) = 0.10055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 4.3450 2.4219 2.4219 1.1483 1.1483 1.0673 0.8831 0.9530 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2812.59667312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31033114 PAW double counting = 5701.48757146 -5640.02533362 entropy T*S EENTRO = 0.01647844 eigenvalues EBANDS = -563.98098184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42546315 eV energy without entropy = -90.44194159 energy(sigma->0) = -90.43095596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1686509E-02 (-0.3175923E-04) number of electron 49.9999931 magnetization augmentation part 2.0382374 magnetization Broyden mixing: rms(total) = 0.55285E-02 rms(broyden)= 0.55276E-02 rms(prec ) = 0.78100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7285 4.8863 2.5266 2.4915 1.0653 1.0653 1.2066 1.0877 1.0877 0.9341 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.11624371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32498719 PAW double counting = 5705.36443168 -5643.90442083 entropy T*S EENTRO = 0.01639608 eigenvalues EBANDS = -563.47544446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42714966 eV energy without entropy = -90.44354574 energy(sigma->0) = -90.43261502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1338514E-02 (-0.1040038E-03) number of electron 49.9999931 magnetization augmentation part 2.0404713 magnetization Broyden mixing: rms(total) = 0.36468E-02 rms(broyden)= 0.36406E-02 rms(prec ) = 0.51419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8440 5.9360 2.8774 2.5781 1.7882 1.0219 1.0219 1.1162 1.1162 0.9835 0.9835 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.02412560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30965184 PAW double counting = 5699.14920261 -5637.68465564 entropy T*S EENTRO = 0.01639734 eigenvalues EBANDS = -563.55810310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42848817 eV energy without entropy = -90.44488551 energy(sigma->0) = -90.43395395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8156574E-03 (-0.1396263E-04) number of electron 49.9999931 magnetization augmentation part 2.0404680 magnetization Broyden mixing: rms(total) = 0.32487E-02 rms(broyden)= 0.32485E-02 rms(prec ) = 0.40590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8744 6.4658 3.0778 2.3422 2.3422 1.0309 1.0309 1.1321 1.1321 1.0242 1.0242 1.0086 0.8824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.07287693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30749705 PAW double counting = 5699.88376866 -5638.41989664 entropy T*S EENTRO = 0.01640823 eigenvalues EBANDS = -563.50734859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42930383 eV energy without entropy = -90.44571206 energy(sigma->0) = -90.43477324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3301621E-03 (-0.8729904E-05) number of electron 49.9999931 magnetization augmentation part 2.0403819 magnetization Broyden mixing: rms(total) = 0.17193E-02 rms(broyden)= 0.17186E-02 rms(prec ) = 0.21930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9492 6.9698 3.5873 2.4724 2.3988 1.7554 1.0585 1.0585 1.1325 1.1325 1.0026 1.0026 0.8843 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.01966657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30296286 PAW double counting = 5700.46634393 -5639.00171059 entropy T*S EENTRO = 0.01638488 eigenvalues EBANDS = -563.55709289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42963399 eV energy without entropy = -90.44601887 energy(sigma->0) = -90.43509562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1638014E-03 (-0.8675779E-05) number of electron 49.9999931 magnetization augmentation part 2.0396028 magnetization Broyden mixing: rms(total) = 0.97103E-03 rms(broyden)= 0.96928E-03 rms(prec ) = 0.12118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9297 7.2365 4.0331 2.6458 2.1612 1.8055 1.0484 1.0484 1.1109 1.1109 1.0982 1.0982 0.9831 0.8427 0.7928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.09329339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30823902 PAW double counting = 5704.34976581 -5642.88640112 entropy T*S EENTRO = 0.01637249 eigenvalues EBANDS = -563.48762499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42979779 eV energy without entropy = -90.44617028 energy(sigma->0) = -90.43525529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2754794E-04 (-0.6969099E-06) number of electron 49.9999931 magnetization augmentation part 2.0396235 magnetization Broyden mixing: rms(total) = 0.93076E-03 rms(broyden)= 0.93067E-03 rms(prec ) = 0.11301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 7.4191 4.0439 2.6062 2.2016 2.2016 1.0839 1.0839 1.1443 1.1443 1.2122 1.2122 1.0202 0.9029 0.8372 0.8372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.08365029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30774302 PAW double counting = 5703.81414617 -5642.35076632 entropy T*S EENTRO = 0.01638307 eigenvalues EBANDS = -563.49682537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42982534 eV energy without entropy = -90.44620841 energy(sigma->0) = -90.43528636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.4000691E-04 (-0.7808862E-06) number of electron 49.9999931 magnetization augmentation part 2.0396775 magnetization Broyden mixing: rms(total) = 0.60666E-03 rms(broyden)= 0.60656E-03 rms(prec ) = 0.76906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9182 7.5346 4.2766 2.7073 2.7073 2.1107 1.0808 1.0808 1.3376 1.0639 1.0639 1.1303 1.1303 0.9078 0.8837 0.8837 0.7921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.07378554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30751706 PAW double counting = 5702.54665646 -5641.08330934 entropy T*S EENTRO = 0.01639304 eigenvalues EBANDS = -563.50648141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42986535 eV energy without entropy = -90.44625839 energy(sigma->0) = -90.43532969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8312476E-05 (-0.5323606E-06) number of electron 49.9999931 magnetization augmentation part 2.0396775 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.72799319 -Hartree energ DENC = -2813.06185528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30683139 PAW double counting = 5702.14362256 -5640.68007429 entropy T*S EENTRO = 0.01638521 eigenvalues EBANDS = -563.51792764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42987366 eV energy without entropy = -90.44625887 energy(sigma->0) = -90.43533540 -------------------------------------------------------------------------------------------------------- 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 -79.6809 2 -79.7292 3 -79.6644 4 -79.5901 5 -93.1240 6 -93.1233 7 -92.9708 8 -92.9153 9 -39.6309 10 -39.6213 11 -39.6739 12 -39.6425 13 -39.6282 14 -39.5736 15 -39.8274 16 -39.8388 17 -39.9470 18 -43.7917 E-fermi : -5.7971 XC(G=0): -2.6580 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1794 2.00000 2 -23.9768 2.00000 3 -23.6615 2.00000 4 -23.3358 2.00000 5 -14.1002 2.00000 6 -13.4190 2.00000 7 -12.6350 2.00000 8 -11.6000 2.00000 9 -10.6024 2.00000 10 -9.7219 2.00000 11 -9.4553 2.00000 12 -9.2504 2.00000 13 -9.0250 2.00000 14 -8.5936 2.00000 15 -8.4590 2.00000 16 -8.2219 2.00000 17 -7.9252 2.00000 18 -7.7544 2.00000 19 -7.1263 2.00000 20 -6.9088 2.00000 21 -6.7431 2.00000 22 -6.5681 2.00000 23 -6.3205 2.00135 24 -6.2052 2.01400 25 -5.9590 1.98494 26 -0.0251 0.00000 27 0.0327 0.00000 28 0.5262 0.00000 29 0.6435 0.00000 30 0.7190 0.00000 31 1.0811 0.00000 32 1.3672 0.00000 33 1.4883 0.00000 34 1.6177 0.00000 35 1.6439 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1799 2.00000 2 -23.9773 2.00000 3 -23.6619 2.00000 4 -23.3362 2.00000 5 -14.1004 2.00000 6 -13.4193 2.00000 7 -12.6355 2.00000 8 -11.6004 2.00000 9 -10.6020 2.00000 10 -9.7216 2.00000 11 -9.4578 2.00000 12 -9.2509 2.00000 13 -9.0248 2.00000 14 -8.5940 2.00000 15 -8.4590 2.00000 16 -8.2217 2.00000 17 -7.9263 2.00000 18 -7.7551 2.00000 19 -7.1286 2.00000 20 -6.9106 2.00000 21 -6.7437 2.00000 22 -6.5690 2.00000 23 -6.3227 2.00128 24 -6.2001 2.01524 25 -5.9640 1.99678 26 -0.0010 0.00000 27 0.1387 0.00000 28 0.5749 0.00000 29 0.6623 0.00000 30 0.7603 0.00000 31 0.9157 0.00000 32 1.2356 0.00000 33 1.4239 0.00000 34 1.6185 0.00000 35 1.6858 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 ----------------------------------------------------------------------------------------------- -.296E+02 0.173E+03 0.569E+02 0.308E+02 -.190E+03 -.648E+02 -.119E+01 0.167E+02 0.783E+01 -.230E-03 -.567E-03 0.196E-03 -.554E+02 -.381E+02 0.140E+03 0.509E+02 0.333E+02 -.156E+03 0.455E+01 0.492E+01 0.164E+02 0.432E-03 0.610E-04 -.887E-03 0.126E+02 0.511E+02 -.126E+03 0.796E+00 -.521E+02 0.135E+03 -.134E+02 0.985E+00 -.873E+01 0.138E-04 -.193E-03 0.397E-03 0.105E+03 -.164E+03 0.186E+02 -.139E+03 0.173E+03 -.312E+02 0.341E+02 -.907E+01 0.125E+02 -.118E-02 0.798E-03 0.355E-03 0.112E+03 0.133E+03 -.432E+00 -.115E+03 -.135E+03 0.150E+00 0.269E+01 0.215E+01 0.254E+00 -.405E-03 -.307E-03 0.405E-03 -.158E+03 0.652E+02 0.165E+02 0.161E+03 -.661E+02 -.159E+02 -.375E+01 0.898E+00 -.644E+00 0.143E-03 0.679E-03 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2.50935 5.64917 -0.045504 -0.051453 -0.029055 5.97910 3.34622 4.27752 -0.029192 0.024250 0.012751 2.57551 5.14092 7.30619 0.016997 0.020699 -0.072568 5.36237 6.39548 3.65876 0.079916 -0.067409 0.004170 3.24429 1.24413 6.43869 -0.007494 0.078459 -0.031281 2.11115 2.60117 4.71418 0.055244 -0.003389 0.056478 6.68398 2.52508 3.26317 -0.005142 -0.030309 0.003728 6.83596 3.64803 5.45887 0.009216 -0.013827 0.016615 1.11448 4.92418 7.50336 0.082088 0.027371 -0.011780 3.31121 5.39778 8.57044 -0.016262 0.040848 0.081326 3.96631 6.72732 3.27595 -0.049131 0.067934 -0.046556 6.33930 7.06905 2.75054 -0.058283 -0.026376 0.050191 5.60265 6.87670 5.06537 -0.023198 -0.037466 -0.053361 3.54620 6.83699 6.09017 -0.306585 -0.184487 0.128931 ----------------------------------------------------------------------------------- total drift: 0.003309 0.003492 0.023655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4298736587 eV energy without entropy= -90.4462588728 energy(sigma->0) = -90.43533540 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.233 2.975 0.005 4.213 3 1.235 2.976 0.005 4.216 4 1.245 2.941 0.010 4.196 5 0.670 0.954 0.307 1.931 6 0.671 0.957 0.308 1.935 7 0.674 0.959 0.300 1.933 8 0.687 0.976 0.204 1.866 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.14 26.03 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): 159.843 User time (sec): 159.047 System time (sec): 0.796 Elapsed time (sec): 159.998 Maximum memory used (kb): 890364. Average memory used (kb): N/A Minor page faults: 149960 Major page faults: 0 Voluntary context switches: 3191