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 02:58:02 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 0.467 0.244 0.485- 5 1.64 6 1.64 2 0.533 0.480 0.373- 6 1.64 8 1.65 3 0.325 0.369 0.678- 5 1.64 7 1.65 4 0.273 0.625 0.601- 18 0.97 7 1.65 5 0.329 0.241 0.574- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.590 0.337 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.258 0.513 0.720- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.541 0.645 0.371- 15 1.48 16 1.50 17 1.50 2 1.65 9 0.331 0.116 0.655- 5 1.49 10 0.211 0.246 0.483- 5 1.49 11 0.656 0.263 0.320- 6 1.49 12 0.684 0.365 0.543- 6 1.49 13 0.111 0.494 0.740- 7 1.49 14 0.328 0.557 0.843- 7 1.49 15 0.407 0.697 0.338- 8 1.48 16 0.641 0.688 0.268- 8 1.50 17 0.584 0.698 0.504- 8 1.50 18 0.341 0.694 0.606- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466769390 0.243740730 0.484693450 0.533287780 0.480201060 0.373029900 0.324943160 0.368523490 0.677851200 0.272798910 0.625434910 0.600576870 0.329121720 0.241172420 0.574102940 0.590300430 0.337459980 0.430512770 0.257537680 0.512969940 0.720023140 0.541366470 0.644669880 0.370551600 0.330966920 0.115932850 0.654771040 0.211318500 0.245800150 0.482861530 0.656493580 0.263383100 0.319628300 0.683811600 0.365434250 0.543314330 0.111145920 0.493642150 0.740385710 0.328418060 0.556586140 0.843454950 0.406587490 0.697028710 0.337757230 0.640597310 0.688345610 0.267603670 0.583968750 0.697896740 0.504092930 0.340652450 0.694295870 0.605846500 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) 0.46676939 0.24374073 0.48469345 0.53328778 0.48020106 0.37302990 0.32494316 0.36852349 0.67785120 0.27279891 0.62543491 0.60057687 0.32912172 0.24117242 0.57410294 0.59030043 0.33745998 0.43051277 0.25753768 0.51296994 0.72002314 0.54136647 0.64466988 0.37055160 0.33096692 0.11593285 0.65477104 0.21131850 0.24580015 0.48286153 0.65649358 0.26338310 0.31962830 0.68381160 0.36543425 0.54331433 0.11114592 0.49364215 0.74038571 0.32841806 0.55658614 0.84345495 0.40658749 0.69702871 0.33775723 0.64059731 0.68834561 0.26760367 0.58396875 0.69789674 0.50409293 0.34065245 0.69429587 0.60584650 position of ions in cartesian coordinates (Angst): 4.66769390 2.43740730 4.84693450 5.33287780 4.80201060 3.73029900 3.24943160 3.68523490 6.77851200 2.72798910 6.25434910 6.00576870 3.29121720 2.41172420 5.74102940 5.90300430 3.37459980 4.30512770 2.57537680 5.12969940 7.20023140 5.41366470 6.44669880 3.70551600 3.30966920 1.15932850 6.54771040 2.11318500 2.45800150 4.82861530 6.56493580 2.63383100 3.19628300 6.83811600 3.65434250 5.43314330 1.11145920 4.93642150 7.40385710 3.28418060 5.56586140 8.43454950 4.06587490 6.97028710 3.37757230 6.40597310 6.88345610 2.67603670 5.83968750 6.97896740 5.04092930 3.40652450 6.94295870 6.05846500 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3641440E+03 (-0.1432777E+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 = 880.01328224 -Hartree energ DENC = -2674.67502162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85055838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00258845 eigenvalues EBANDS = -273.76706802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.14398053 eV energy without entropy = 364.14656898 energy(sigma->0) = 364.14484334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3611714E+03 (-0.3479422E+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 = 880.01328224 -Hartree energ DENC = -2674.67502162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85055838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00290041 eigenvalues EBANDS = -634.94391729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.97262012 eV energy without entropy = 2.96971971 energy(sigma->0) = 2.97165332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9858407E+02 (-0.9826142E+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 = 880.01328224 -Hartree energ DENC = -2674.67502162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85055838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01936778 eigenvalues EBANDS = -733.54445118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.61144641 eV energy without entropy = -95.63081419 energy(sigma->0) = -95.61790234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4592533E+01 (-0.4581673E+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 = 880.01328224 -Hartree energ DENC = -2674.67502162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85055838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02609055 eigenvalues EBANDS = -738.14370650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20397896 eV energy without entropy = -100.23006951 energy(sigma->0) = -100.21267581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8929000E-01 (-0.8925152E-01) number of electron 49.9999886 magnetization augmentation part 2.6725824 magnetization Broyden mixing: rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01 rms(prec ) = 0.27310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2674.67502162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85055838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02569938 eigenvalues EBANDS = -738.23260533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29326896 eV energy without entropy = -100.31896834 energy(sigma->0) = -100.30183542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8620551E+01 (-0.3103958E+01) number of electron 49.9999902 magnetization augmentation part 2.1103427 magnetization Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01 rms(prec ) = 0.13012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2777.73652984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60627808 PAW double counting = 3102.28252570 -3040.69584213 entropy T*S EENTRO = 0.02178762 eigenvalues EBANDS = -631.79937095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67271808 eV energy without entropy = -91.69450569 energy(sigma->0) = -91.67998062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8127255E+00 (-0.1840774E+00) number of electron 49.9999905 magnetization augmentation part 2.0225962 magnetization Broyden mixing: rms(total) = 0.48345E+00 rms(broyden)= 0.48339E+00 rms(prec ) = 0.59023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 1.1442 1.3741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2803.99078454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69262579 PAW double counting = 4724.75916105 -4663.28483687 entropy T*S EENTRO = 0.02057333 eigenvalues EBANDS = -606.70516476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85999256 eV energy without entropy = -90.88056589 energy(sigma->0) = -90.86685033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3818379E+00 (-0.5555179E-01) number of electron 49.9999905 magnetization augmentation part 2.0461052 magnetization Broyden mixing: rms(total) = 0.16895E+00 rms(broyden)= 0.16894E+00 rms(prec ) = 0.23051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2051 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2818.88906302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91933090 PAW double counting = 5429.47717315 -5368.00371726 entropy T*S EENTRO = 0.01970740 eigenvalues EBANDS = -592.65001929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47815467 eV energy without entropy = -90.49786207 energy(sigma->0) = -90.48472380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8798040E-01 (-0.1384982E-01) number of electron 49.9999905 magnetization augmentation part 2.0495044 magnetization Broyden mixing: rms(total) = 0.43244E-01 rms(broyden)= 0.43221E-01 rms(prec ) = 0.86341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 2.3783 1.1070 1.1070 1.5007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2835.06879168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95864103 PAW double counting = 5740.64388144 -5679.22692471 entropy T*S EENTRO = 0.01939530 eigenvalues EBANDS = -577.36480908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39017427 eV energy without entropy = -90.40956957 energy(sigma->0) = -90.39663937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5695676E-02 (-0.5036228E-02) number of electron 49.9999905 magnetization augmentation part 2.0383632 magnetization Broyden mixing: rms(total) = 0.33005E-01 rms(broyden)= 0.32991E-01 rms(prec ) = 0.55191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.2495 2.2495 0.8967 1.1087 1.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2844.06709558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33477385 PAW double counting = 5775.73857499 -5714.33645970 entropy T*S EENTRO = 0.01900380 eigenvalues EBANDS = -568.72170938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38447859 eV energy without entropy = -90.40348239 energy(sigma->0) = -90.39081319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3355933E-02 (-0.7225548E-03) number of electron 49.9999905 magnetization augmentation part 2.0401185 magnetization Broyden mixing: rms(total) = 0.15535E-01 rms(broyden)= 0.15533E-01 rms(prec ) = 0.34335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 2.6791 1.9302 1.0843 1.0843 1.2333 1.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2844.88261755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28219195 PAW double counting = 5725.97288977 -5664.53987652 entropy T*S EENTRO = 0.01896551 eigenvalues EBANDS = -567.88782113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38783453 eV energy without entropy = -90.40680003 energy(sigma->0) = -90.39415636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3473315E-02 (-0.8799882E-03) number of electron 49.9999905 magnetization augmentation part 2.0454618 magnetization Broyden mixing: rms(total) = 0.14252E-01 rms(broyden)= 0.14240E-01 rms(prec ) = 0.24749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 2.6387 2.6387 0.9650 1.1373 1.1373 1.0686 1.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2847.25819095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34596940 PAW double counting = 5720.75528704 -5659.30610210 entropy T*S EENTRO = 0.01885596 eigenvalues EBANDS = -565.59556064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39130784 eV energy without entropy = -90.41016381 energy(sigma->0) = -90.39759316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2655957E-02 (-0.2039077E-03) number of electron 49.9999905 magnetization augmentation part 2.0439428 magnetization Broyden mixing: rms(total) = 0.83695E-02 rms(broyden)= 0.83678E-02 rms(prec ) = 0.15547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6384 3.2709 2.5703 2.0424 0.9307 1.0858 1.0858 1.0605 1.0605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2848.17931323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33103304 PAW double counting = 5699.90927905 -5638.45753271 entropy T*S EENTRO = 0.01878873 eigenvalues EBANDS = -564.66465212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39396380 eV energy without entropy = -90.41275253 energy(sigma->0) = -90.40022671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2985995E-02 (-0.1413029E-03) number of electron 49.9999905 magnetization augmentation part 2.0424603 magnetization Broyden mixing: rms(total) = 0.64975E-02 rms(broyden)= 0.64946E-02 rms(prec ) = 0.10062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6971 4.3219 2.4015 2.4015 1.1335 1.1335 1.0510 0.8961 0.9675 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2849.67069089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37053260 PAW double counting = 5711.91162799 -5650.46073148 entropy T*S EENTRO = 0.01868829 eigenvalues EBANDS = -563.21480974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39694979 eV energy without entropy = -90.41563808 energy(sigma->0) = -90.40317922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2178861E-02 (-0.4021399E-04) number of electron 49.9999905 magnetization augmentation part 2.0414142 magnetization Broyden mixing: rms(total) = 0.49668E-02 rms(broyden)= 0.49656E-02 rms(prec ) = 0.72692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7649 5.1083 2.6476 2.3710 1.4439 1.0415 1.0415 1.0675 1.0675 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.25401387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38675670 PAW double counting = 5717.43015899 -5655.98226855 entropy T*S EENTRO = 0.01867218 eigenvalues EBANDS = -562.64686753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39912865 eV energy without entropy = -90.41780083 energy(sigma->0) = -90.40535271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1487699E-02 (-0.7885336E-04) number of electron 49.9999905 magnetization augmentation part 2.0434336 magnetization Broyden mixing: rms(total) = 0.32535E-02 rms(broyden)= 0.32489E-02 rms(prec ) = 0.46367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8720 5.9413 2.9704 2.6397 1.7925 1.0078 1.0078 1.1388 1.1388 1.1415 0.9352 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.17489855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37050125 PAW double counting = 5711.51234144 -5650.05980676 entropy T*S EENTRO = 0.01867081 eigenvalues EBANDS = -562.71585798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40061635 eV energy without entropy = -90.41928716 energy(sigma->0) = -90.40683995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8716624E-03 (-0.1373198E-04) number of electron 49.9999905 magnetization augmentation part 2.0435290 magnetization Broyden mixing: rms(total) = 0.26394E-02 rms(broyden)= 0.26391E-02 rms(prec ) = 0.33237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8645 6.4826 3.0680 2.4804 2.1428 1.0163 1.0163 1.1380 1.1380 0.9006 1.0029 0.9942 0.9942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.24029719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36976188 PAW double counting = 5713.38967307 -5651.93731162 entropy T*S EENTRO = 0.01866544 eigenvalues EBANDS = -562.65041304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40148801 eV energy without entropy = -90.42015346 energy(sigma->0) = -90.40770983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2218364E-03 (-0.6859930E-05) number of electron 49.9999905 magnetization augmentation part 2.0432767 magnetization Broyden mixing: rms(total) = 0.11300E-02 rms(broyden)= 0.11291E-02 rms(prec ) = 0.15015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8882 6.7098 3.2296 2.3853 2.3853 1.0425 1.0425 1.4383 1.2004 1.2004 1.0723 1.0723 0.8841 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.19920111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36698276 PAW double counting = 5713.58771164 -5652.13525190 entropy T*S EENTRO = 0.01865814 eigenvalues EBANDS = -562.68904281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40170985 eV energy without entropy = -90.42036799 energy(sigma->0) = -90.40792923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1764604E-03 (-0.3879844E-05) number of electron 49.9999905 magnetization augmentation part 2.0428144 magnetization Broyden mixing: rms(total) = 0.55008E-03 rms(broyden)= 0.54901E-03 rms(prec ) = 0.75485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 7.2106 4.0065 2.6071 2.3712 1.7023 1.0234 1.0234 1.1083 1.1083 1.0696 1.0696 0.9365 0.8417 0.8417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.21953447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36874672 PAW double counting = 5715.39066248 -5653.93882136 entropy T*S EENTRO = 0.01863977 eigenvalues EBANDS = -562.67001290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40188631 eV energy without entropy = -90.42052608 energy(sigma->0) = -90.40809957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4183615E-04 (-0.3994063E-06) number of electron 49.9999905 magnetization augmentation part 2.0428015 magnetization Broyden mixing: rms(total) = 0.60297E-03 rms(broyden)= 0.60289E-03 rms(prec ) = 0.74112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9139 7.5047 4.0862 2.6098 2.1627 2.0108 1.0874 1.0874 1.0716 1.0716 1.1485 1.1485 0.9368 0.9368 0.9230 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.21861619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36867697 PAW double counting = 5715.51939353 -5654.06753590 entropy T*S EENTRO = 0.01864439 eigenvalues EBANDS = -562.67092439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40192815 eV energy without entropy = -90.42057254 energy(sigma->0) = -90.40814294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2903808E-04 (-0.6497807E-06) number of electron 49.9999905 magnetization augmentation part 2.0427803 magnetization Broyden mixing: rms(total) = 0.66526E-03 rms(broyden)= 0.66513E-03 rms(prec ) = 0.83358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9275 7.6729 4.3089 2.6620 2.2735 2.2735 1.5943 1.0206 1.0206 1.0684 1.0684 1.0684 1.0684 0.9923 0.9923 0.8777 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.22368205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36930619 PAW double counting = 5715.11501867 -5653.66339074 entropy T*S EENTRO = 0.01865292 eigenvalues EBANDS = -562.66629561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40195719 eV energy without entropy = -90.42061011 energy(sigma->0) = -90.40817483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2272171E-04 (-0.4780170E-06) number of electron 49.9999905 magnetization augmentation part 2.0428426 magnetization Broyden mixing: rms(total) = 0.31788E-03 rms(broyden)= 0.31779E-03 rms(prec ) = 0.40375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9416 7.7481 4.6076 2.8592 2.8592 2.2069 1.7427 1.0259 1.0259 1.0451 1.0451 1.0982 1.0982 1.0104 1.0104 0.9076 0.8584 0.8584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.20514371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36834281 PAW double counting = 5714.14859297 -5652.69675981 entropy T*S EENTRO = 0.01865194 eigenvalues EBANDS = -562.68409754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40197991 eV energy without entropy = -90.42063185 energy(sigma->0) = -90.40819722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4535042E-05 (-0.6632791E-06) number of electron 49.9999905 magnetization augmentation part 2.0428426 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.01328224 -Hartree energ DENC = -2850.19465636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36774013 PAW double counting = 5713.87764610 -5652.42563106 entropy T*S EENTRO = 0.01864822 eigenvalues EBANDS = -562.69416492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40198444 eV energy without entropy = -90.42063267 energy(sigma->0) = -90.40820052 -------------------------------------------------------------------------------------------------------- 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 -79.6692 2 -79.6607 3 -79.6176 4 -79.6805 5 -93.1040 6 -93.0999 7 -92.9880 8 -92.7897 9 -39.6406 10 -39.6431 11 -39.6350 12 -39.6085 13 -39.5567 14 -39.6280 15 -39.7448 16 -39.7040 17 -39.8108 18 -44.0477 E-fermi : -5.7688 XC(G=0): -2.6594 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2228 2.00000 2 -24.0147 2.00000 3 -23.6415 2.00000 4 -23.3173 2.00000 5 -14.0556 2.00000 6 -13.3972 2.00000 7 -12.6364 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0.194E+02 0.229E+02 0.256E+02 -.865E-04 0.113E-02 0.194E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66769 2.43741 4.84693 0.022461 0.032027 -0.055805 5.33288 4.80201 3.73030 0.043975 -0.050734 -0.011353 3.24943 3.68523 6.77851 -0.044979 0.044127 -0.036441 2.72799 6.25435 6.00577 -0.098596 0.101701 -0.113936 3.29122 2.41172 5.74103 -0.002442 0.022825 0.095836 5.90300 3.37460 4.30513 -0.001711 0.021077 0.008013 2.57538 5.12970 7.20023 -0.028901 -0.197184 0.130318 5.41366 6.44670 3.70552 0.100888 -0.063404 -0.062493 3.30967 1.15933 6.54771 -0.003472 0.029517 -0.033963 2.11318 2.45800 4.82862 0.020474 -0.002160 -0.005308 6.56494 2.63383 3.19628 -0.035049 0.021980 0.048996 6.83812 3.65434 5.43314 0.015082 -0.026364 -0.007866 1.11146 4.93642 7.40386 0.081668 -0.008063 -0.017732 3.28418 5.56586 8.43455 -0.024747 0.038581 0.015772 4.06587 6.97029 3.37757 -0.070679 0.077042 -0.047628 6.40597 6.88346 2.67604 -0.037400 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2.953 0.010 4.206 5 0.671 0.956 0.306 1.933 6 0.670 0.956 0.307 1.933 7 0.673 0.961 0.301 1.935 8 0.687 0.979 0.204 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.662 User time (sec): 160.886 System time (sec): 0.776 Elapsed time (sec): 161.815 Maximum memory used (kb): 894808. Average memory used (kb): N/A Minor page faults: 148886 Major page faults: 0 Voluntary context switches: 2355