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 02:43:59 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 0.228 0.487- 5 1.64 6 1.65 2 0.536 0.487 0.440- 6 1.64 8 1.66 3 0.319 0.359 0.664- 7 1.63 5 1.65 4 0.313 0.592 0.532- 18 0.98 7 1.68 5 0.330 0.224 0.570- 10 1.47 9 1.48 1 1.64 3 1.65 6 0.593 0.334 0.450- 12 1.49 11 1.49 2 1.64 1 1.65 7 0.280 0.516 0.678- 13 1.48 14 1.49 3 1.63 4 1.68 8 0.515 0.651 0.430- 17 1.47 16 1.49 15 1.56 2 1.66 9 0.330 0.107 0.661- 5 1.48 10 0.216 0.221 0.477- 5 1.47 11 0.651 0.282 0.322- 6 1.49 12 0.697 0.328 0.557- 6 1.49 13 0.134 0.533 0.698- 7 1.48 14 0.364 0.581 0.782- 7 1.49 15 0.422 0.773 0.455- 8 1.56 16 0.522 0.670 0.283- 8 1.49 17 0.624 0.698 0.519- 8 1.47 18 0.293 0.688 0.524- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471250540 0.228282230 0.486649280 0.536153010 0.487001910 0.440423900 0.319070910 0.358749240 0.664171770 0.312557910 0.592317770 0.531918900 0.330331080 0.223655540 0.570240120 0.593070900 0.333661510 0.450100770 0.279890230 0.515886480 0.677614160 0.515225680 0.651399480 0.430269740 0.330243530 0.106980500 0.660958860 0.216329030 0.221241180 0.476690700 0.651100660 0.282062200 0.322398680 0.696887460 0.327969700 0.557428550 0.134237180 0.532966030 0.698465360 0.363546780 0.581065010 0.782363600 0.421650150 0.773410970 0.455223820 0.522026100 0.669826930 0.282891230 0.623673030 0.697627520 0.518798340 0.292841870 0.688413720 0.524450220 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) 0.47125054 0.22828223 0.48664928 0.53615301 0.48700191 0.44042390 0.31907091 0.35874924 0.66417177 0.31255791 0.59231777 0.53191890 0.33033108 0.22365554 0.57024012 0.59307090 0.33366151 0.45010077 0.27989023 0.51588648 0.67761416 0.51522568 0.65139948 0.43026974 0.33024353 0.10698050 0.66095886 0.21632903 0.22124118 0.47669070 0.65110066 0.28206220 0.32239868 0.69688746 0.32796970 0.55742855 0.13423718 0.53296603 0.69846536 0.36354678 0.58106501 0.78236360 0.42165015 0.77341097 0.45522382 0.52202610 0.66982693 0.28289123 0.62367303 0.69762752 0.51879834 0.29284187 0.68841372 0.52445022 position of ions in cartesian coordinates (Angst): 4.71250540 2.28282230 4.86649280 5.36153010 4.87001910 4.40423900 3.19070910 3.58749240 6.64171770 3.12557910 5.92317770 5.31918900 3.30331080 2.23655540 5.70240120 5.93070900 3.33661510 4.50100770 2.79890230 5.15886480 6.77614160 5.15225680 6.51399480 4.30269740 3.30243530 1.06980500 6.60958860 2.16329030 2.21241180 4.76690700 6.51100660 2.82062200 3.22398680 6.96887460 3.27969700 5.57428550 1.34237180 5.32966030 6.98465360 3.63546780 5.81065010 7.82363600 4.21650150 7.73410970 4.55223820 5.22026100 6.69826930 2.82891230 6.23673030 6.97627520 5.18798340 2.92841870 6.88413720 5.24450220 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4067 (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) : 0.3694041E+03 (-0.1434106E+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 = 1109.88356687 -Hartree energ DENC = -2902.67113855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41446674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01089280 eigenvalues EBANDS = -270.93674788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.40407236 eV energy without entropy = 369.41496517 energy(sigma->0) = 369.40770330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3653605E+03 (-0.3524613E+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 = 1109.88356687 -Hartree energ DENC = -2902.67113855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41446674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00227545 eigenvalues EBANDS = -636.31037561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.04361289 eV energy without entropy = 4.04133744 energy(sigma->0) = 4.04285441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9828038E+02 (-0.9788426E+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 = 1109.88356687 -Hartree energ DENC = -2902.67113855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41446674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01205673 eigenvalues EBANDS = -734.60053321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.23676344 eV energy without entropy = -94.24882017 energy(sigma->0) = -94.24078235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4821164E+01 (-0.4807478E+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 = 1109.88356687 -Hartree energ DENC = -2902.67113855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41446674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160373 eigenvalues EBANDS = -739.42124454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.05792776 eV energy without entropy = -99.06953149 energy(sigma->0) = -99.06179567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1015471E+00 (-0.1014977E+00) number of electron 50.0000033 magnetization augmentation part 2.6692446 magnetization Broyden mixing: rms(total) = 0.22091E+01 rms(broyden)= 0.22081E+01 rms(prec ) = 0.27156E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -2902.67113855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41446674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160251 eigenvalues EBANDS = -739.52279040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.15947484 eV energy without entropy = -99.17107735 energy(sigma->0) = -99.16334234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8485699E+01 (-0.2934055E+01) number of electron 50.0000028 magnetization augmentation part 2.1195103 magnetization Broyden mixing: rms(total) = 0.11425E+01 rms(broyden)= 0.11421E+01 rms(prec ) = 0.12814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3003.24848743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00177473 PAW double counting = 3081.93369274 -3020.30088923 entropy T*S EENTRO = 0.02335311 eigenvalues EBANDS = -635.60193811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67377611 eV energy without entropy = -90.69712923 energy(sigma->0) = -90.68156048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8750096E+00 (-0.1797924E+00) number of electron 50.0000028 magnetization augmentation part 2.0308973 magnetization Broyden mixing: rms(total) = 0.47178E+00 rms(broyden)= 0.47171E+00 rms(prec ) = 0.58099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 1.1321 1.4126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3029.89963619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11482690 PAW double counting = 4676.80947476 -4615.29825042 entropy T*S EENTRO = 0.02577772 eigenvalues EBANDS = -610.06967740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.79876656 eV energy without entropy = -89.82454428 energy(sigma->0) = -89.80735913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3898673E+00 (-0.5863910E-01) number of electron 50.0000028 magnetization augmentation part 2.0517726 magnetization Broyden mixing: rms(total) = 0.16245E+00 rms(broyden)= 0.16243E+00 rms(prec ) = 0.22696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 2.1652 1.1041 1.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3045.07159700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33879316 PAW double counting = 5359.85882230 -5298.34692586 entropy T*S EENTRO = 0.02581086 eigenvalues EBANDS = -595.73252079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.40889926 eV energy without entropy = -89.43471013 energy(sigma->0) = -89.41750288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8844766E-01 (-0.1407195E-01) number of electron 50.0000028 magnetization augmentation part 2.0544493 magnetization Broyden mixing: rms(total) = 0.44233E-01 rms(broyden)= 0.44205E-01 rms(prec ) = 0.91184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 2.3367 1.1222 1.1222 1.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3060.72339972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30695418 PAW double counting = 5632.76487500 -5571.30207436 entropy T*S EENTRO = 0.02492572 eigenvalues EBANDS = -580.91045048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32045161 eV energy without entropy = -89.34537733 energy(sigma->0) = -89.32876018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) : 0.9975969E-02 (-0.3078693E-02) number of electron 50.0000028 magnetization augmentation part 2.0461969 magnetization Broyden mixing: rms(total) = 0.28541E-01 rms(broyden)= 0.28532E-01 rms(prec ) = 0.58176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5882 2.3955 2.3955 0.9032 1.1233 1.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3068.47837910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62341473 PAW double counting = 5670.75465442 -5609.30190200 entropy T*S EENTRO = 0.02464396 eigenvalues EBANDS = -573.45162570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.31047564 eV energy without entropy = -89.33511960 energy(sigma->0) = -89.31869029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2088762E-02 (-0.7030498E-03) number of electron 50.0000028 magnetization augmentation part 2.0487643 magnetization Broyden mixing: rms(total) = 0.13375E-01 rms(broyden)= 0.13368E-01 rms(prec ) = 0.33175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 2.5097 2.3309 1.0082 1.0841 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3072.06385697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66012293 PAW double counting = 5625.04670619 -5563.55937326 entropy T*S EENTRO = 0.02508757 eigenvalues EBANDS = -569.93996891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.31256440 eV energy without entropy = -89.33765197 energy(sigma->0) = -89.32092692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.2591276E-02 (-0.1476246E-03) number of electron 50.0000028 magnetization augmentation part 2.0475399 magnetization Broyden mixing: rms(total) = 0.96706E-02 rms(broyden)= 0.96581E-02 rms(prec ) = 0.23235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 2.7839 2.4012 1.4468 1.1561 1.1561 0.9590 0.7608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3074.14832979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71624888 PAW double counting = 5623.72806603 -5562.23613259 entropy T*S EENTRO = 0.02453643 eigenvalues EBANDS = -567.91826270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.31515567 eV energy without entropy = -89.33969210 energy(sigma->0) = -89.32333448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3751461E-02 (-0.2111640E-03) number of electron 50.0000028 magnetization augmentation part 2.0497446 magnetization Broyden mixing: rms(total) = 0.90163E-02 rms(broyden)= 0.90121E-02 rms(prec ) = 0.16056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 3.1465 2.4719 1.8041 1.1204 1.1204 0.8841 0.7877 0.7877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3075.54231848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72091241 PAW double counting = 5609.80151687 -5548.29873816 entropy T*S EENTRO = 0.02479437 eigenvalues EBANDS = -566.54379221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.31890714 eV energy without entropy = -89.34370150 energy(sigma->0) = -89.32717192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2355188E-02 (-0.3436582E-04) number of electron 50.0000028 magnetization augmentation part 2.0490958 magnetization Broyden mixing: rms(total) = 0.52177E-02 rms(broyden)= 0.52173E-02 rms(prec ) = 0.10243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6776 4.3297 2.5649 2.0799 1.1930 1.1930 1.0722 1.0722 0.9191 0.6747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3076.28776145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72789904 PAW double counting = 5608.95324703 -5547.45008069 entropy T*S EENTRO = 0.02469663 eigenvalues EBANDS = -565.80798095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32126232 eV energy without entropy = -89.34595896 energy(sigma->0) = -89.32949453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3339677E-02 (-0.1059907E-03) number of electron 50.0000028 magnetization augmentation part 2.0478782 magnetization Broyden mixing: rms(total) = 0.39886E-02 rms(broyden)= 0.39845E-02 rms(prec ) = 0.65691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7135 5.2076 2.6141 2.3043 1.0462 1.0462 1.1249 1.1249 1.0655 0.8005 0.8005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.05485989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73745214 PAW double counting = 5614.07447150 -5552.57322031 entropy T*S EENTRO = 0.02467028 eigenvalues EBANDS = -565.05183378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32460200 eV energy without entropy = -89.34927228 energy(sigma->0) = -89.33282542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.1460908E-02 (-0.1717299E-04) number of electron 50.0000028 magnetization augmentation part 2.0480312 magnetization Broyden mixing: rms(total) = 0.20471E-02 rms(broyden)= 0.20466E-02 rms(prec ) = 0.37182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7855 5.9304 2.6763 2.4325 1.6712 1.1538 1.1538 1.0966 1.0966 0.8838 0.7727 0.7727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.14374375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73514244 PAW double counting = 5615.35946141 -5553.85882032 entropy T*S EENTRO = 0.02471363 eigenvalues EBANDS = -564.96153439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32606291 eV energy without entropy = -89.35077654 energy(sigma->0) = -89.33430078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1518973E-02 (-0.3172077E-04) number of electron 50.0000028 magnetization augmentation part 2.0485311 magnetization Broyden mixing: rms(total) = 0.21735E-02 rms(broyden)= 0.21715E-02 rms(prec ) = 0.30628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8922 6.7860 3.2620 2.3909 2.2187 1.0675 1.0675 1.1523 1.1523 1.0802 0.8990 0.8990 0.7311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.14927325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72843742 PAW double counting = 5615.14416999 -5553.64340620 entropy T*S EENTRO = 0.02472678 eigenvalues EBANDS = -564.95095468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32758188 eV energy without entropy = -89.35230866 energy(sigma->0) = -89.33582414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.4835291E-03 (-0.4948800E-05) number of electron 50.0000028 magnetization augmentation part 2.0484729 magnetization Broyden mixing: rms(total) = 0.92723E-03 rms(broyden)= 0.92688E-03 rms(prec ) = 0.13428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8910 7.0510 3.4711 2.6005 2.1242 1.1120 1.1120 1.2957 1.1599 1.1599 0.9583 0.9045 0.9045 0.7298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.13909955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72622700 PAW double counting = 5615.37607619 -5553.87523362 entropy T*S EENTRO = 0.02470260 eigenvalues EBANDS = -564.95945609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32806541 eV energy without entropy = -89.35276801 energy(sigma->0) = -89.33629961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1994835E-03 (-0.5376628E-05) number of electron 50.0000028 magnetization augmentation part 2.0483058 magnetization Broyden mixing: rms(total) = 0.66818E-03 rms(broyden)= 0.66690E-03 rms(prec ) = 0.92157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8829 7.2419 3.7659 2.6427 2.1468 1.6005 1.0945 1.0945 1.1645 1.1645 0.9681 0.9681 0.9545 0.8038 0.7503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.16476762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72795355 PAW double counting = 5615.86765643 -5554.36693262 entropy T*S EENTRO = 0.02470034 eigenvalues EBANDS = -564.93559304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32826489 eV energy without entropy = -89.35296524 energy(sigma->0) = -89.33649834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.9514839E-04 (-0.5500505E-06) number of electron 50.0000028 magnetization augmentation part 2.0483023 magnetization Broyden mixing: rms(total) = 0.40315E-03 rms(broyden)= 0.40311E-03 rms(prec ) = 0.55773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9713 7.6960 4.3887 2.6120 2.6120 1.9466 1.1203 1.1203 1.1883 1.1883 1.0228 1.0228 1.0084 1.0084 0.8995 0.7356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.14563322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72731727 PAW double counting = 5615.66774994 -5554.16697015 entropy T*S EENTRO = 0.02470376 eigenvalues EBANDS = -564.95424571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32836004 eV energy without entropy = -89.35306381 energy(sigma->0) = -89.33659463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.5803709E-04 (-0.1215328E-05) number of electron 50.0000028 magnetization augmentation part 2.0483312 magnetization Broyden mixing: rms(total) = 0.15845E-03 rms(broyden)= 0.15788E-03 rms(prec ) = 0.22794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9464 7.7594 4.6535 2.7897 2.5593 2.0169 1.5096 1.0999 1.0999 1.1271 1.1271 1.0370 1.0370 0.7291 0.8426 0.8426 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.12932314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72669282 PAW double counting = 5615.33630978 -5553.83540099 entropy T*S EENTRO = 0.02470857 eigenvalues EBANDS = -564.97012318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32841808 eV energy without entropy = -89.35312665 energy(sigma->0) = -89.33665427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1075612E-04 (-0.2084309E-06) number of electron 50.0000028 magnetization augmentation part 2.0483348 magnetization Broyden mixing: rms(total) = 0.19694E-03 rms(broyden)= 0.19687E-03 rms(prec ) = 0.25895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 7.9039 4.8610 2.8932 2.6111 2.0638 1.7229 1.0960 1.0960 1.0999 1.0999 1.1145 1.1145 0.9365 0.9365 0.8878 0.8878 0.7358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.13327694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72691724 PAW double counting = 5615.38623738 -5553.88539878 entropy T*S EENTRO = 0.02470870 eigenvalues EBANDS = -564.96633449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32842883 eV energy without entropy = -89.35313754 energy(sigma->0) = -89.33666507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3734799E-05 (-0.6860779E-07) number of electron 50.0000028 magnetization augmentation part 2.0483348 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.88356687 -Hartree energ DENC = -3077.13653812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72699568 PAW double counting = 5615.39624859 -5553.89542881 entropy T*S EENTRO = 0.02470674 eigenvalues EBANDS = -564.96313471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32843257 eV energy without entropy = -89.35313931 energy(sigma->0) = -89.33666815 -------------------------------------------------------------------------------------------------------- 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 -79.5036 2 -79.2190 3 -79.9363 4 -80.4167 5 -93.1560 6 -92.8736 7 -93.4375 8 -92.7929 9 -39.7854 10 -39.7702 11 -39.3149 12 -39.2316 13 -39.9706 14 -39.9741 15 -39.1851 16 -39.3152 17 -39.3173 18 -44.3237 E-fermi : -5.3931 XC(G=0): -2.5989 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.8569 2.00000 2 -24.1128 2.00000 3 -23.5971 2.00000 4 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-.355E-13 -.215E+02 0.346E+02 0.185E+02 0.982E-04 -.124E-03 -.205E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71251 2.28282 4.86649 -0.161780 -0.009927 0.063474 5.36153 4.87002 4.40424 -0.126931 -0.540983 -0.036559 3.19071 3.58749 6.64172 -0.059042 0.132476 0.135850 3.12558 5.92318 5.31919 -0.151942 0.149387 -0.105254 3.30331 2.23656 5.70240 0.329098 0.161777 -0.025050 5.93071 3.33662 4.50101 0.144427 0.186226 0.023258 2.79890 5.15886 6.77614 -0.059724 0.071652 0.073848 5.15226 6.51399 4.30270 0.066558 0.252217 -0.182170 3.30244 1.06980 6.60959 0.013513 -0.123862 0.062590 2.16329 2.21241 4.76691 -0.179463 -0.044867 -0.171510 6.51101 2.82062 3.22399 -0.109030 0.244246 0.003712 6.96887 3.27970 5.57429 -0.091852 0.011860 0.000510 1.34237 5.32966 6.98465 -0.123744 -0.030558 0.209647 3.63547 5.81065 7.82364 -0.077553 -0.141533 0.061392 4.21650 7.73411 4.55224 0.036015 -0.314398 -0.059800 5.22026 6.69827 2.82891 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4 1.250 2.945 0.010 4.205 5 0.674 0.962 0.307 1.943 6 0.666 0.947 0.306 1.919 7 0.676 0.963 0.297 1.936 8 0.671 0.924 0.220 1.815 9 0.153 0.001 0.000 0.154 10 0.154 0.001 0.000 0.155 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.151 0.001 0.000 0.152 15 0.149 0.001 0.000 0.150 16 0.152 0.001 0.000 0.152 17 0.154 0.001 0.000 0.154 18 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 9.16 15.69 1.15 26.00 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.374 User time (sec): 161.443 System time (sec): 0.932 Elapsed time (sec): 162.538 Maximum memory used (kb): 892088. Average memory used (kb): N/A Minor page faults: 140574 Major page faults: 0 Voluntary context switches: 2572