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 08:35:36 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 0.471 0.260 0.490- 6 1.64 5 1.64 2 0.587 0.502 0.518- 6 1.64 8 1.65 3 0.260 0.366 0.624- 5 1.63 7 1.65 4 0.172 0.602 0.527- 18 0.97 7 1.65 5 0.325 0.231 0.558- 10 1.49 9 1.50 3 1.63 1 1.64 6 0.609 0.346 0.472- 12 1.48 11 1.49 1 1.64 2 1.64 7 0.236 0.525 0.658- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.576 0.655 0.456- 17 1.49 16 1.49 15 1.50 2 1.65 9 0.340 0.130 0.668- 5 1.50 10 0.237 0.182 0.449- 5 1.49 11 0.648 0.341 0.328- 6 1.49 12 0.715 0.289 0.558- 6 1.48 13 0.136 0.534 0.766- 7 1.48 14 0.365 0.588 0.699- 7 1.49 15 0.519 0.749 0.557- 8 1.50 16 0.482 0.652 0.340- 8 1.49 17 0.709 0.707 0.415- 8 1.49 18 0.225 0.614 0.447- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471029120 0.259798260 0.489623050 0.587337220 0.502491670 0.517901010 0.260003750 0.365629290 0.623795380 0.171598050 0.602062040 0.527099010 0.324668870 0.230988130 0.558471140 0.608877010 0.346146630 0.471710660 0.236029030 0.524992110 0.658172500 0.575648270 0.654757480 0.456100860 0.339911310 0.130376180 0.668101830 0.237098510 0.181663510 0.448608560 0.647681940 0.340994750 0.328350470 0.714576840 0.288623360 0.557760270 0.135505240 0.534347580 0.766473330 0.364987110 0.588125330 0.699393770 0.518856710 0.749176680 0.557320930 0.482262050 0.651763870 0.339977660 0.708974040 0.706956020 0.415080060 0.225040960 0.613625190 0.447117700 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) 0.47102912 0.25979826 0.48962305 0.58733722 0.50249167 0.51790101 0.26000375 0.36562929 0.62379538 0.17159805 0.60206204 0.52709901 0.32466887 0.23098813 0.55847114 0.60887701 0.34614663 0.47171066 0.23602903 0.52499211 0.65817250 0.57564827 0.65475748 0.45610086 0.33991131 0.13037618 0.66810183 0.23709851 0.18166351 0.44860856 0.64768194 0.34099475 0.32835047 0.71457684 0.28862336 0.55776027 0.13550524 0.53434758 0.76647333 0.36498711 0.58812533 0.69939377 0.51885671 0.74917668 0.55732093 0.48226205 0.65176387 0.33997766 0.70897404 0.70695602 0.41508006 0.22504096 0.61362519 0.44711770 position of ions in cartesian coordinates (Angst): 4.71029120 2.59798260 4.89623050 5.87337220 5.02491670 5.17901010 2.60003750 3.65629290 6.23795380 1.71598050 6.02062040 5.27099010 3.24668870 2.30988130 5.58471140 6.08877010 3.46146630 4.71710660 2.36029030 5.24992110 6.58172500 5.75648270 6.54757480 4.56100860 3.39911310 1.30376180 6.68101830 2.37098510 1.81663510 4.48608560 6.47681940 3.40994750 3.28350470 7.14576840 2.88623360 5.57760270 1.35505240 5.34347580 7.66473330 3.64987110 5.88125330 6.99393770 5.18856710 7.49176680 5.57320930 4.82262050 6.51763870 3.39977660 7.08974040 7.06956020 4.15080060 2.25040960 6.13625190 4.47117700 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4063 (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) : 0.3681259E+03 (-0.1430839E+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 = 905.44378453 -Hartree energ DENC = -2699.45881764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90363968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00508412 eigenvalues EBANDS = -270.49256011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.12594858 eV energy without entropy = 368.12086446 energy(sigma->0) = 368.12425387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3644343E+03 (-0.3504144E+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 = 905.44378453 -Hartree energ DENC = -2699.45881764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90363968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145562 eigenvalues EBANDS = -634.92320220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.69167798 eV energy without entropy = 3.69022236 energy(sigma->0) = 3.69119277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9935721E+02 (-0.9902130E+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 = 905.44378453 -Hartree energ DENC = -2699.45881764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90363968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01805912 eigenvalues EBANDS = -734.29701997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66553629 eV energy without entropy = -95.68359540 energy(sigma->0) = -95.67155599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4534880E+01 (-0.4524498E+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 = 905.44378453 -Hartree energ DENC = -2699.45881764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90363968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02230578 eigenvalues EBANDS = -738.83614672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20041637 eV energy without entropy = -100.22272215 energy(sigma->0) = -100.20785163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8701822E-01 (-0.8697839E-01) number of electron 50.0000138 magnetization augmentation part 2.6765213 magnetization Broyden mixing: rms(total) = 0.22261E+01 rms(broyden)= 0.22250E+01 rms(prec ) = 0.27366E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2699.45881764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90363968 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02199716 eigenvalues EBANDS = -738.92285631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28743459 eV energy without entropy = -100.30943175 energy(sigma->0) = -100.29476698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8652439E+01 (-0.3113454E+01) number of electron 50.0000117 magnetization augmentation part 2.1116246 magnetization Broyden mixing: rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01 rms(prec ) = 0.13049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2802.32538234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67478722 PAW double counting = 3109.80509144 -3048.22615731 entropy T*S EENTRO = 0.02328695 eigenvalues EBANDS = -632.66555698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63499530 eV energy without entropy = -91.65828225 energy(sigma->0) = -91.64275761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8306463E+00 (-0.1761128E+00) number of electron 50.0000114 magnetization augmentation part 2.0272871 magnetization Broyden mixing: rms(total) = 0.48260E+00 rms(broyden)= 0.48254E+00 rms(prec ) = 0.58838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 1.1327 1.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2828.34658601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76301681 PAW double counting = 4733.98110234 -4672.51000510 entropy T*S EENTRO = 0.02126306 eigenvalues EBANDS = -607.79207579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80434897 eV energy without entropy = -90.82561203 energy(sigma->0) = -90.81143666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3774303E+00 (-0.5444436E-01) number of electron 50.0000115 magnetization augmentation part 2.0487425 magnetization Broyden mixing: rms(total) = 0.16615E+00 rms(broyden)= 0.16613E+00 rms(prec ) = 0.22711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.1993 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2843.57257495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01368189 PAW double counting = 5461.70844640 -5400.24811570 entropy T*S EENTRO = 0.02028794 eigenvalues EBANDS = -593.42758003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42691872 eV energy without entropy = -90.44720666 energy(sigma->0) = -90.43368136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8548203E-01 (-0.1290585E-01) number of electron 50.0000114 magnetization augmentation part 2.0523653 magnetization Broyden mixing: rms(total) = 0.43153E-01 rms(broyden)= 0.43129E-01 rms(prec ) = 0.86833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 2.3784 1.1106 1.1106 1.4752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2859.34765723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02397951 PAW double counting = 5766.94442063 -5705.54258623 entropy T*S EENTRO = 0.02146194 eigenvalues EBANDS = -578.51999104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34143669 eV energy without entropy = -90.36289863 energy(sigma->0) = -90.34859067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7635254E-02 (-0.4324842E-02) number of electron 50.0000114 magnetization augmentation part 2.0419929 magnetization Broyden mixing: rms(total) = 0.32339E-01 rms(broyden)= 0.32316E-01 rms(prec ) = 0.57637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 2.2363 2.2363 0.9416 1.1447 1.1447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2867.87731885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38288375 PAW double counting = 5803.98252195 -5742.59662597 entropy T*S EENTRO = 0.02438479 eigenvalues EBANDS = -570.32858283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33380144 eV energy without entropy = -90.35818622 energy(sigma->0) = -90.34192970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2163781E-02 (-0.7975273E-03) number of electron 50.0000114 magnetization augmentation part 2.0456299 magnetization Broyden mixing: rms(total) = 0.13852E-01 rms(broyden)= 0.13840E-01 rms(prec ) = 0.36980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 2.6434 1.8758 1.0084 1.2691 1.2356 1.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2868.83491385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32245110 PAW double counting = 5749.87686838 -5688.45616204 entropy T*S EENTRO = 0.02648370 eigenvalues EBANDS = -569.34962824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33596522 eV energy without entropy = -90.36244892 energy(sigma->0) = -90.34479312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1977374E-02 (-0.8047682E-03) number of electron 50.0000114 magnetization augmentation part 2.0478143 magnetization Broyden mixing: rms(total) = 0.16342E-01 rms(broyden)= 0.16319E-01 rms(prec ) = 0.28441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 2.6715 2.3133 1.1257 1.1257 1.0465 1.0465 0.7151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2871.71246272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41726409 PAW double counting = 5758.04098148 -5696.61367841 entropy T*S EENTRO = 0.02492391 eigenvalues EBANDS = -566.57390666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33794259 eV energy without entropy = -90.36286650 energy(sigma->0) = -90.34625056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1196855E-02 (-0.1018959E-03) number of electron 50.0000114 magnetization augmentation part 2.0470990 magnetization Broyden mixing: rms(total) = 0.10118E-01 rms(broyden)= 0.10114E-01 rms(prec ) = 0.20438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.8067 2.5412 1.1630 1.1630 1.1700 1.1700 0.9306 0.7857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2872.26791254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41241357 PAW double counting = 5746.59597375 -5685.16640237 entropy T*S EENTRO = 0.02557478 eigenvalues EBANDS = -566.01772236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33913944 eV energy without entropy = -90.36471422 energy(sigma->0) = -90.34766437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4478963E-02 (-0.4485472E-03) number of electron 50.0000114 magnetization augmentation part 2.0455425 magnetization Broyden mixing: rms(total) = 0.12873E-01 rms(broyden)= 0.12861E-01 rms(prec ) = 0.18996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 3.2823 2.4777 2.2114 1.1323 1.1323 0.9735 0.9735 0.9575 0.7148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2873.74444639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42722683 PAW double counting = 5742.37052258 -5680.93767705 entropy T*S EENTRO = 0.02600396 eigenvalues EBANDS = -564.56418407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34361841 eV energy without entropy = -90.36962236 energy(sigma->0) = -90.35228639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.1735001E-02 (-0.7644612E-04) number of electron 50.0000114 magnetization augmentation part 2.0450935 magnetization Broyden mixing: rms(total) = 0.82146E-02 rms(broyden)= 0.82122E-02 rms(prec ) = 0.11687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 3.9714 2.5966 2.2422 0.9846 0.9846 1.1056 1.1056 1.1641 0.9071 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.50361960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44669188 PAW double counting = 5748.25503267 -5686.82267722 entropy T*S EENTRO = 0.02550571 eigenvalues EBANDS = -563.82522257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34535341 eV energy without entropy = -90.37085912 energy(sigma->0) = -90.35385531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1972880E-02 (-0.1726029E-03) number of electron 50.0000114 magnetization augmentation part 2.0462314 magnetization Broyden mixing: rms(total) = 0.33147E-02 rms(broyden)= 0.33008E-02 rms(prec ) = 0.56100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6677 4.9544 2.7055 2.0828 1.6253 0.9576 0.9576 1.1138 1.1138 1.0947 0.8695 0.8695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.73818514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44232886 PAW double counting = 5744.71221788 -5683.27764145 entropy T*S EENTRO = 0.02538794 eigenvalues EBANDS = -563.59037010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34732629 eV energy without entropy = -90.37271423 energy(sigma->0) = -90.35578893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1310463E-02 (-0.2211897E-04) number of electron 50.0000114 magnetization augmentation part 2.0461783 magnetization Broyden mixing: rms(total) = 0.33096E-02 rms(broyden)= 0.33089E-02 rms(prec ) = 0.47416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6865 5.6220 2.7205 2.4152 0.9477 0.9477 1.1896 1.1896 1.2843 1.1176 1.1176 0.8430 0.8430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.87497217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44085494 PAW double counting = 5743.77114887 -5682.33722190 entropy T*S EENTRO = 0.02543003 eigenvalues EBANDS = -563.45281226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34863675 eV energy without entropy = -90.37406678 energy(sigma->0) = -90.35711343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.5684810E-03 (-0.8359106E-05) number of electron 50.0000114 magnetization augmentation part 2.0458539 magnetization Broyden mixing: rms(total) = 0.15032E-02 rms(broyden)= 0.15022E-02 rms(prec ) = 0.23930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7726 6.4220 2.8283 2.0137 2.0137 1.4729 1.4729 0.9673 0.9673 1.1338 1.1338 0.9533 0.8325 0.8325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.97908395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44319542 PAW double counting = 5746.56175230 -5685.12857300 entropy T*S EENTRO = 0.02549198 eigenvalues EBANDS = -563.35092372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34920523 eV energy without entropy = -90.37469721 energy(sigma->0) = -90.35770256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.6280723E-03 (-0.1305749E-04) number of electron 50.0000114 magnetization augmentation part 2.0459169 magnetization Broyden mixing: rms(total) = 0.13931E-02 rms(broyden)= 0.13918E-02 rms(prec ) = 0.18617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8007 6.9995 3.2642 2.5297 2.1658 0.9690 0.9690 1.3984 1.0426 1.0426 1.0655 1.0655 0.8396 0.9292 0.9292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.93568003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43796424 PAW double counting = 5746.05958807 -5684.62628027 entropy T*S EENTRO = 0.02548986 eigenvalues EBANDS = -563.38985090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34983330 eV energy without entropy = -90.37532316 energy(sigma->0) = -90.35832992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1160975E-03 (-0.1638817E-05) number of electron 50.0000114 magnetization augmentation part 2.0459085 magnetization Broyden mixing: rms(total) = 0.81227E-03 rms(broyden)= 0.81206E-03 rms(prec ) = 0.11016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8095 7.4221 3.5632 2.5800 2.2398 1.4008 1.1849 1.1849 0.9832 0.9832 1.1121 1.1121 0.9134 0.7887 0.8367 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.93678979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43755413 PAW double counting = 5745.91678250 -5684.48341419 entropy T*S EENTRO = 0.02547511 eigenvalues EBANDS = -563.38849289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34994940 eV energy without entropy = -90.37542451 energy(sigma->0) = -90.35844110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.6814780E-04 (-0.3119442E-05) number of electron 50.0000114 magnetization augmentation part 2.0458652 magnetization Broyden mixing: rms(total) = 0.73990E-03 rms(broyden)= 0.73913E-03 rms(prec ) = 0.96329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7729 7.4757 3.7289 2.5364 2.2146 1.5460 1.1759 1.1759 1.1038 1.1038 0.9233 0.8236 0.8236 0.9613 0.9613 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.93542525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43780583 PAW double counting = 5745.77341310 -5684.34007323 entropy T*S EENTRO = 0.02550208 eigenvalues EBANDS = -563.39017581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35001755 eV energy without entropy = -90.37551963 energy(sigma->0) = -90.35851824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3645679E-04 (-0.6961650E-06) number of electron 50.0000114 magnetization augmentation part 2.0458225 magnetization Broyden mixing: rms(total) = 0.27200E-03 rms(broyden)= 0.27168E-03 rms(prec ) = 0.39454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8342 7.7310 4.1183 2.5818 2.5818 1.6608 1.6608 1.0199 1.0199 0.9687 0.9687 1.1669 1.1669 0.9752 0.9752 0.9539 0.8160 0.8160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.93315107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43793458 PAW double counting = 5745.70744262 -5684.27405651 entropy T*S EENTRO = 0.02550158 eigenvalues EBANDS = -563.39266093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35005401 eV energy without entropy = -90.37555559 energy(sigma->0) = -90.35855453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.3280081E-04 (-0.9517570E-06) number of electron 50.0000114 magnetization augmentation part 2.0458843 magnetization Broyden mixing: rms(total) = 0.31719E-03 rms(broyden)= 0.31694E-03 rms(prec ) = 0.40455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8222 7.8992 4.5354 2.7245 2.6365 1.8332 1.5123 0.9723 0.9723 0.9250 0.9250 1.1426 1.1426 1.0857 1.0857 0.9336 0.8425 0.8425 0.7883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.91810992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43730820 PAW double counting = 5745.28594327 -5683.85229219 entropy T*S EENTRO = 0.02549669 eigenvalues EBANDS = -563.40736858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35008681 eV energy without entropy = -90.37558350 energy(sigma->0) = -90.35858570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3427956E-05 (-0.1272591E-06) number of electron 50.0000114 magnetization augmentation part 2.0458843 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.44378453 -Hartree energ DENC = -2874.92047155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43753792 PAW double counting = 5745.41199476 -5683.97843145 entropy T*S EENTRO = 0.02550396 eigenvalues EBANDS = -563.40515959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35009024 eV energy without entropy = -90.37559419 energy(sigma->0) = -90.35859155 -------------------------------------------------------------------------------------------------------- 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 -79.8220 2 -79.8032 3 -79.5911 4 -79.4519 5 -93.1613 6 -93.2094 7 -92.8264 8 -92.8489 9 -39.6981 10 -39.6995 11 -39.7936 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------------------------------------------------------------------------------------- Total -2.4488674 -3.1268243 -2.9603616 -0.3091315 -0.5228490 -0.0697063 in kB -3.9235199 -5.0097271 -4.7430243 -0.4952834 -0.8376968 -0.1116819 external PRESSURE = -4.5587571 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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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.979 0.004 4.218 2 1.236 2.970 0.005 4.211 3 1.232 2.984 0.004 4.220 4 1.243 2.950 0.010 4.204 5 0.670 0.954 0.312 1.936 6 0.672 0.962 0.310 1.944 7 0.673 0.960 0.300 1.932 8 0.688 0.982 0.204 1.874 9 0.151 0.001 0.000 0.151 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.651 User time (sec): 161.779 System time (sec): 0.872 Elapsed time (sec): 162.804 Maximum memory used (kb): 894952. Average memory used (kb): N/A Minor page faults: 154110 Major page faults: 0 Voluntary context switches: 3469