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 02:58:03 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 0.230 0.486- 5 1.64 6 1.65 2 0.572 0.479 0.430- 8 1.62 6 1.63 3 0.314 0.353 0.671- 7 1.64 5 1.66 4 0.337 0.568 0.513- 7 1.66 8 1.72 5 0.330 0.223 0.570- 9 1.48 10 1.49 1 1.64 3 1.66 6 0.604 0.320 0.450- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.287 0.514 0.662- 14 1.50 13 1.50 3 1.64 4 1.66 8 0.488 0.617 0.447- 17 1.49 16 1.49 2 1.62 4 1.72 9 0.332 0.105 0.659- 5 1.48 10 0.217 0.220 0.473- 5 1.49 11 0.659 0.268 0.323- 6 1.48 12 0.703 0.314 0.560- 6 1.49 13 0.141 0.536 0.688- 7 1.50 14 0.368 0.586 0.765- 7 1.50 15 0.392 0.808 0.492- 18 0.77 16 0.476 0.671 0.309- 8 1.49 17 0.587 0.697 0.524- 8 1.49 18 0.331 0.765 0.510- 15 0.77 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) 0.470952930 0.229718600 0.486084000 0.572240400 0.478508240 0.430413450 0.314155920 0.353219500 0.671016830 0.336946070 0.568461250 0.512808450 0.330128600 0.222683970 0.569864540 0.604027590 0.320022340 0.449961910 0.286695590 0.514430910 0.661796350 0.488472200 0.616586930 0.447149890 0.331524210 0.104828880 0.659325470 0.217197460 0.219742840 0.472782870 0.658511550 0.267738860 0.322524500 0.703435810 0.313813580 0.560486650 0.140906000 0.536249020 0.687927730 0.368269910 0.585807760 0.764799110 0.392132440 0.807546130 0.491574080 0.476024730 0.671265410 0.309238270 0.587123180 0.697309400 0.523570970 0.331341450 0.764584250 0.509732920 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) 0.47095293 0.22971860 0.48608400 0.57224040 0.47850824 0.43041345 0.31415592 0.35321950 0.67101683 0.33694607 0.56846125 0.51280845 0.33012860 0.22268397 0.56986454 0.60402759 0.32002234 0.44996191 0.28669559 0.51443091 0.66179635 0.48847220 0.61658693 0.44714989 0.33152421 0.10482888 0.65932547 0.21719746 0.21974284 0.47278287 0.65851155 0.26773886 0.32252450 0.70343581 0.31381358 0.56048665 0.14090600 0.53624902 0.68792773 0.36826991 0.58580776 0.76479911 0.39213244 0.80754613 0.49157408 0.47602473 0.67126541 0.30923827 0.58712318 0.69730940 0.52357097 0.33134145 0.76458425 0.50973292 position of ions in cartesian coordinates (Angst): 4.70952930 2.29718600 4.86084000 5.72240400 4.78508240 4.30413450 3.14155920 3.53219500 6.71016830 3.36946070 5.68461250 5.12808450 3.30128600 2.22683970 5.69864540 6.04027590 3.20022340 4.49961910 2.86695590 5.14430910 6.61796350 4.88472200 6.16586930 4.47149890 3.31524210 1.04828880 6.59325470 2.17197460 2.19742840 4.72782870 6.58511550 2.67738860 3.22524500 7.03435810 3.13813580 5.60486650 1.40906000 5.36249020 6.87927730 3.68269910 5.85807760 7.64799110 3.92132440 8.07546130 4.91574080 4.76024730 6.71265410 3.09238270 5.87123180 6.97309400 5.23570970 3.31341450 7.64584250 5.09732920 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4058 (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 : 640 total energy-change (2. order) : 0.3712176E+03 (-0.1434151E+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 = 1139.31440203 -Hartree energ DENC = -2930.86609915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49162542 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01598166 eigenvalues EBANDS = -270.43120067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.21756396 eV energy without entropy = 371.23354562 energy(sigma->0) = 371.22289118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3676537E+03 (-0.3554319E+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 = 1139.31440203 -Hartree energ DENC = -2930.86609915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49162542 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00197378 eigenvalues EBANDS = -638.10283193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.56388814 eV energy without entropy = 3.56191436 energy(sigma->0) = 3.56323021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9951555E+02 (-0.9918924E+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 = 1139.31440203 -Hartree energ DENC = -2930.86609915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49162542 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01934190 eigenvalues EBANDS = -737.63575254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.95166435 eV energy without entropy = -95.97100625 energy(sigma->0) = -95.95811165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4388749E+01 (-0.4375988E+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 = 1139.31440203 -Hartree energ DENC = -2930.86609915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49162542 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02543849 eigenvalues EBANDS = -742.03059844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34041366 eV energy without entropy = -100.36585215 energy(sigma->0) = -100.34889316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8710891E-01 (-0.8707183E-01) number of electron 50.0000075 magnetization augmentation part 2.6892778 magnetization Broyden mixing: rms(total) = 0.22511E+01 rms(broyden)= 0.22502E+01 rms(prec ) = 0.27524E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -2930.86609915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49162542 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02515815 eigenvalues EBANDS = -742.11742701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42752257 eV energy without entropy = -100.45268072 energy(sigma->0) = -100.43590862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8523305E+01 (-0.3055666E+01) number of electron 50.0000064 magnetization augmentation part 2.1215435 magnetization Broyden mixing: rms(total) = 0.11772E+01 rms(broyden)= 0.11768E+01 rms(prec ) = 0.13081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3032.40026894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.19796394 PAW double counting = 3133.70477180 -3072.07008132 entropy T*S EENTRO = 0.02209418 eigenvalues EBANDS = -637.30825041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.90421752 eV energy without entropy = -91.92631170 energy(sigma->0) = -91.91158225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8200456E+00 (-0.1712717E+00) number of electron 50.0000063 magnetization augmentation part 2.0332653 magnetization Broyden mixing: rms(total) = 0.48149E+00 rms(broyden)= 0.48142E+00 rms(prec ) = 0.58672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 1.1220 1.4212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3058.92601884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.29469868 PAW double counting = 4809.98032612 -4748.45995292 entropy T*S EENTRO = 0.01910783 eigenvalues EBANDS = -611.94188604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08417195 eV energy without entropy = -91.10327978 energy(sigma->0) = -91.09054123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3789748E+00 (-0.5479151E-01) number of electron 50.0000064 magnetization augmentation part 2.0558452 magnetization Broyden mixing: rms(total) = 0.16584E+00 rms(broyden)= 0.16582E+00 rms(prec ) = 0.22730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.1856 1.1088 1.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3074.58391086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54061501 PAW double counting = 5548.54596765 -5487.02495034 entropy T*S EENTRO = 0.01580287 eigenvalues EBANDS = -597.14827469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70519714 eV energy without entropy = -90.72100001 energy(sigma->0) = -90.71046476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8961368E-01 (-0.1306480E-01) number of electron 50.0000064 magnetization augmentation part 2.0564416 magnetization Broyden mixing: rms(total) = 0.42563E-01 rms(broyden)= 0.42540E-01 rms(prec ) = 0.87133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 2.3837 1.0878 1.0878 1.5559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3091.01996880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55329726 PAW double counting = 5843.71989053 -5782.25564055 entropy T*S EENTRO = 0.01385054 eigenvalues EBANDS = -581.57656569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61558346 eV energy without entropy = -90.62943401 energy(sigma->0) = -90.62020031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1004745E-01 (-0.3783093E-02) number of electron 50.0000063 magnetization augmentation part 2.0478740 magnetization Broyden mixing: rms(total) = 0.28827E-01 rms(broyden)= 0.28816E-01 rms(prec ) = 0.54468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 2.4793 2.4793 0.9481 1.1420 1.1420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3099.96173997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90330804 PAW double counting = 5857.88724599 -5796.43250671 entropy T*S EENTRO = 0.01298547 eigenvalues EBANDS = -572.96438206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60553602 eV energy without entropy = -90.61852149 energy(sigma->0) = -90.60986451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3810707E-02 (-0.9494086E-03) number of electron 50.0000064 magnetization augmentation part 2.0532542 magnetization Broyden mixing: rms(total) = 0.14270E-01 rms(broyden)= 0.14263E-01 rms(prec ) = 0.30522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5701 2.6518 2.1380 0.9828 1.3205 1.1637 1.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3102.57071160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87139959 PAW double counting = 5779.17851757 -5717.68307896 entropy T*S EENTRO = 0.01275418 eigenvalues EBANDS = -570.36778071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60934672 eV energy without entropy = -90.62210090 energy(sigma->0) = -90.61359811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2306655E-02 (-0.1875997E-03) number of electron 50.0000064 magnetization augmentation part 2.0521602 magnetization Broyden mixing: rms(total) = 0.92907E-02 rms(broyden)= 0.92897E-02 rms(prec ) = 0.20768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7224 3.3262 2.6374 1.7844 0.9922 1.0931 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3104.92467870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95508837 PAW double counting = 5797.04137539 -5735.54624202 entropy T*S EENTRO = 0.01261621 eigenvalues EBANDS = -568.09936586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61165338 eV energy without entropy = -90.62426959 energy(sigma->0) = -90.61585878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.4323654E-02 (-0.1613466E-03) number of electron 50.0000064 magnetization augmentation part 2.0528648 magnetization Broyden mixing: rms(total) = 0.68648E-02 rms(broyden)= 0.68631E-02 rms(prec ) = 0.11829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7285 3.6650 2.3726 2.3726 0.9411 1.1221 1.1221 1.1161 1.1161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3106.71493639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95707037 PAW double counting = 5786.06107668 -5724.55513486 entropy T*S EENTRO = 0.01247060 eigenvalues EBANDS = -566.32607665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61597703 eV energy without entropy = -90.62844763 energy(sigma->0) = -90.62013390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2462947E-02 (-0.6339649E-04) number of electron 50.0000064 magnetization augmentation part 2.0514015 magnetization Broyden mixing: rms(total) = 0.27776E-02 rms(broyden)= 0.27748E-02 rms(prec ) = 0.65011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8566 5.0709 2.6403 2.3432 0.9110 1.0974 1.1678 1.1678 1.1555 1.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.65663665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98725601 PAW double counting = 5798.58950237 -5737.08869282 entropy T*S EENTRO = 0.01248739 eigenvalues EBANDS = -565.41190951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61843998 eV energy without entropy = -90.63092737 energy(sigma->0) = -90.62260244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2802787E-02 (-0.3648091E-04) number of electron 50.0000064 magnetization augmentation part 2.0508327 magnetization Broyden mixing: rms(total) = 0.31229E-02 rms(broyden)= 0.31216E-02 rms(prec ) = 0.46823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8971 5.8319 2.7357 2.3307 1.8393 1.0904 1.0904 0.9387 0.9387 1.0876 1.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.97304411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98425627 PAW double counting = 5799.95108634 -5738.45141243 entropy T*S EENTRO = 0.01253347 eigenvalues EBANDS = -565.09421553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62124277 eV energy without entropy = -90.63377623 energy(sigma->0) = -90.62542059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1274941E-02 (-0.1141558E-04) number of electron 50.0000064 magnetization augmentation part 2.0512856 magnetization Broyden mixing: rms(total) = 0.13313E-02 rms(broyden)= 0.13310E-02 rms(prec ) = 0.23709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0221 6.7042 3.2207 2.5603 2.0023 1.1443 1.1443 1.3431 1.1266 1.1266 0.9334 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.96572992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97703379 PAW double counting = 5796.90002302 -5735.39961535 entropy T*S EENTRO = 0.01251817 eigenvalues EBANDS = -565.09630064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62251771 eV energy without entropy = -90.63503588 energy(sigma->0) = -90.62669043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.8704158E-03 (-0.1267151E-04) number of electron 50.0000064 magnetization augmentation part 2.0517024 magnetization Broyden mixing: rms(total) = 0.12551E-02 rms(broyden)= 0.12542E-02 rms(prec ) = 0.16840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0227 7.2497 3.5722 2.5888 2.0885 1.5771 1.0776 1.0776 1.1137 1.1137 0.9240 0.9448 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.89914154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97165897 PAW double counting = 5795.86291279 -5734.36165707 entropy T*S EENTRO = 0.01251178 eigenvalues EBANDS = -565.15922628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62338812 eV energy without entropy = -90.63589991 energy(sigma->0) = -90.62755872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1861208E-03 (-0.1525719E-05) number of electron 50.0000064 magnetization augmentation part 2.0516805 magnetization Broyden mixing: rms(total) = 0.86431E-03 rms(broyden)= 0.86424E-03 rms(prec ) = 0.11107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0206 7.4358 3.7653 2.5359 2.3915 1.6278 1.1666 1.1666 1.1206 1.1206 1.0703 1.0703 0.8982 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.87951140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97091351 PAW double counting = 5795.42774059 -5733.92635561 entropy T*S EENTRO = 0.01253143 eigenvalues EBANDS = -565.17844599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62357424 eV energy without entropy = -90.63610567 energy(sigma->0) = -90.62775139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1118057E-03 (-0.3816073E-05) number of electron 50.0000064 magnetization augmentation part 2.0514974 magnetization Broyden mixing: rms(total) = 0.81193E-03 rms(broyden)= 0.81117E-03 rms(prec ) = 0.10466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9966 7.4944 4.0513 2.4844 2.4844 1.6581 1.1575 1.1575 1.1853 1.1853 1.0872 1.0872 1.0066 1.0066 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.86682252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97062330 PAW double counting = 5795.57169552 -5734.07030063 entropy T*S EENTRO = 0.01254497 eigenvalues EBANDS = -565.19097992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62368605 eV energy without entropy = -90.63623102 energy(sigma->0) = -90.62786771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2006689E-04 (-0.8648920E-06) number of electron 50.0000064 magnetization augmentation part 2.0515385 magnetization Broyden mixing: rms(total) = 0.33754E-03 rms(broyden)= 0.33726E-03 rms(prec ) = 0.45353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9993 7.7139 4.4787 2.7493 2.5406 1.8775 1.1546 1.1546 1.1421 1.1421 1.1686 0.9724 0.9345 0.9345 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.85856091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97016911 PAW double counting = 5795.71585745 -5734.21448597 entropy T*S EENTRO = 0.01252549 eigenvalues EBANDS = -565.19876452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62370612 eV energy without entropy = -90.63623161 energy(sigma->0) = -90.62788128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2443349E-04 (-0.4605820E-06) number of electron 50.0000064 magnetization augmentation part 2.0514913 magnetization Broyden mixing: rms(total) = 0.17510E-03 rms(broyden)= 0.17496E-03 rms(prec ) = 0.24061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9991 7.8041 4.7590 2.8233 2.5808 1.8084 1.8084 1.0158 1.0158 1.1620 1.1620 1.1250 1.1250 0.9776 0.9776 0.9203 0.9203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.87190223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97118871 PAW double counting = 5796.01843939 -5734.51718194 entropy T*S EENTRO = 0.01253088 eigenvalues EBANDS = -565.18635858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62373055 eV energy without entropy = -90.63626143 energy(sigma->0) = -90.62790751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1415931E-04 (-0.2876952E-06) number of electron 50.0000064 magnetization augmentation part 2.0514746 magnetization Broyden mixing: rms(total) = 0.16591E-03 rms(broyden)= 0.16580E-03 rms(prec ) = 0.21197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9980 7.9590 4.9196 2.9762 2.4905 2.4905 1.8682 0.9912 0.9912 1.1336 1.1336 1.1413 1.1413 1.0368 1.0368 0.9009 0.9009 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.87492278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97130407 PAW double counting = 5796.08917345 -5734.58797901 entropy T*S EENTRO = 0.01252724 eigenvalues EBANDS = -565.18340091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62374471 eV energy without entropy = -90.63627195 energy(sigma->0) = -90.62792045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3503920E-05 (-0.8945997E-07) number of electron 50.0000064 magnetization augmentation part 2.0514746 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.31440203 -Hartree energ DENC = -3107.87419233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97123192 PAW double counting = 5796.10006606 -5734.59886548 entropy T*S EENTRO = 0.01252666 eigenvalues EBANDS = -565.18406827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62374821 eV energy without entropy = -90.63627487 energy(sigma->0) = -90.62792377 -------------------------------------------------------------------------------------------------------- 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 -79.6979 2 -79.5525 3 -79.6486 4 -79.6218 5 -93.1407 6 -93.0176 7 -93.1742 8 -93.2805 9 -39.7015 10 -39.6974 11 -39.5684 12 -39.4981 13 -39.7797 14 -39.6653 15 -40.9649 16 -39.7241 17 -39.7755 18 -41.1934 E-fermi : -5.6154 XC(G=0): -2.5617 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2516 2.00000 2 -23.7287 2.00000 3 -23.6880 2.00000 4 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-.866E+01 0.171E+02 0.129E+02 -.129E-02 0.508E-03 -.166E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70953 2.29719 4.86084 0.085387 0.112457 -0.014631 5.72240 4.78508 4.30413 0.124932 -0.682987 -0.209045 3.14156 3.53220 6.71017 0.042039 -0.366210 -0.118681 3.36946 5.68461 5.12808 0.797496 0.086737 -0.084470 3.30129 2.22684 5.69865 -0.034739 0.288014 0.297290 6.04028 3.20022 4.49962 0.159775 -0.093798 0.033822 2.86696 5.14431 6.61796 0.221928 0.134756 -0.047824 4.88472 6.16587 4.47150 -0.619106 -0.576457 -0.031481 3.31524 1.04829 6.59325 0.016909 -0.154497 -0.035472 2.17197 2.19743 4.72783 0.022544 -0.015351 0.000446 6.58512 2.67739 3.22525 0.025987 -0.078882 -0.053312 7.03436 3.13814 5.60487 -0.007888 -0.201646 0.058935 1.40906 5.36249 6.87928 0.148755 0.121463 -0.305590 3.68270 5.85808 7.64799 -0.041204 -0.112524 0.016615 3.92132 8.07546 4.91574 -0.373786 0.525674 0.112936 4.76025 6.71265 3.09238 -0.401177 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2.937 0.005 4.184 5 0.673 0.953 0.301 1.927 6 0.671 0.960 0.313 1.944 7 0.673 0.954 0.300 1.926 8 0.672 0.930 0.291 1.894 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.152 0.002 0.000 0.153 -------------------------------------------------- tot 9.17 15.68 1.23 26.07 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): 160.930 User time (sec): 160.150 System time (sec): 0.780 Elapsed time (sec): 161.088 Maximum memory used (kb): 890328. Average memory used (kb): N/A Minor page faults: 140664 Major page faults: 0 Voluntary context switches: 2546