vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:49:37 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 0.468 0.263 0.492- 6 1.63 5 1.64 2 0.561 0.505 0.428- 6 1.63 8 1.64 3 0.282 0.349 0.671- 7 1.63 5 1.64 4 0.230 0.579 0.552- 18 0.97 7 1.66 5 0.326 0.230 0.567- 10 1.49 9 1.49 1 1.64 3 1.64 6 0.600 0.348 0.448- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.238 0.504 0.700- 13 1.49 14 1.49 3 1.63 4 1.66 8 0.584 0.665 0.401- 15 1.49 16 1.49 17 1.49 2 1.64 9 0.344 0.106 0.648- 5 1.49 10 0.219 0.214 0.465- 5 1.49 11 0.648 0.293 0.320- 6 1.48 12 0.701 0.337 0.556- 6 1.48 13 0.107 0.505 0.770- 7 1.49 14 0.343 0.565 0.787- 7 1.49 15 0.462 0.741 0.441- 8 1.49 16 0.612 0.688 0.257- 8 1.49 17 0.699 0.715 0.482- 8 1.49 18 0.186 0.666 0.547- 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) 0.468162260 0.262559700 0.491718250 0.561008370 0.504981890 0.428405190 0.281597100 0.349171860 0.671112060 0.229806060 0.579023320 0.551797670 0.326467550 0.230305660 0.566959680 0.600050850 0.348389800 0.447961640 0.238175850 0.503922160 0.699849030 0.583964060 0.664990120 0.401269360 0.344115160 0.106214450 0.648348800 0.219028680 0.214210380 0.464731230 0.648231440 0.292660500 0.319952510 0.700787330 0.336556990 0.555621320 0.106651980 0.504922120 0.769872660 0.342729940 0.565260750 0.786681450 0.461828760 0.740587350 0.440995350 0.612120150 0.687879860 0.256696750 0.698976290 0.715093470 0.481867970 0.186384110 0.665787410 0.547217370 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) 0.46816226 0.26255970 0.49171825 0.56100837 0.50498189 0.42840519 0.28159710 0.34917186 0.67111206 0.22980606 0.57902332 0.55179767 0.32646755 0.23030566 0.56695968 0.60005085 0.34838980 0.44796164 0.23817585 0.50392216 0.69984903 0.58396406 0.66499012 0.40126936 0.34411516 0.10621445 0.64834880 0.21902868 0.21421038 0.46473123 0.64823144 0.29266050 0.31995251 0.70078733 0.33655699 0.55562132 0.10665198 0.50492212 0.76987266 0.34272994 0.56526075 0.78668145 0.46182876 0.74058735 0.44099535 0.61212015 0.68787986 0.25669675 0.69897629 0.71509347 0.48186797 0.18638411 0.66578741 0.54721737 position of ions in cartesian coordinates (Angst): 4.68162260 2.62559700 4.91718250 5.61008370 5.04981890 4.28405190 2.81597100 3.49171860 6.71112060 2.29806060 5.79023320 5.51797670 3.26467550 2.30305660 5.66959680 6.00050850 3.48389800 4.47961640 2.38175850 5.03922160 6.99849030 5.83964060 6.64990120 4.01269360 3.44115160 1.06214450 6.48348800 2.19028680 2.14210380 4.64731230 6.48231440 2.92660500 3.19952510 7.00787330 3.36556990 5.55621320 1.06651980 5.04922120 7.69872660 3.42729940 5.65260750 7.86681450 4.61828760 7.40587350 4.40995350 6.12120150 6.87879860 2.56696750 6.98976290 7.15093470 4.81867970 1.86384110 6.65787410 5.47217370 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4068 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3668653E+03 (-0.1430549E+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 = 869.23560558 -Hartree energ DENC = -2662.34867369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82121627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01128026 eigenvalues EBANDS = -272.57898045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.86526596 eV energy without entropy = 366.85398570 energy(sigma->0) = 366.86150587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3662439E+03 (-0.3550936E+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 = 869.23560558 -Hartree energ DENC = -2662.34867369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82121627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00323958 eigenvalues EBANDS = -638.81483319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.62137255 eV energy without entropy = 0.61813296 energy(sigma->0) = 0.62029269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9665264E+02 (-0.9635610E+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 = 869.23560558 -Hartree energ DENC = -2662.34867369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82121627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02576019 eigenvalues EBANDS = -735.48999658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03127024 eV energy without entropy = -96.05703043 energy(sigma->0) = -96.03985697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4331385E+01 (-0.4322127E+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 = 869.23560558 -Hartree energ DENC = -2662.34867369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82121627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02935983 eigenvalues EBANDS = -739.82498168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36265570 eV energy without entropy = -100.39201553 energy(sigma->0) = -100.37244231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8542193E-01 (-0.8539369E-01) number of electron 50.0000210 magnetization augmentation part 2.6868238 magnetization Broyden mixing: rms(total) = 0.22413E+01 rms(broyden)= 0.22402E+01 rms(prec ) = 0.27547E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2662.34867369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82121627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02930430 eigenvalues EBANDS = -739.91034808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.44807763 eV energy without entropy = -100.47738193 energy(sigma->0) = -100.45784573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8749378E+01 (-0.3126632E+01) number of electron 50.0000173 magnetization augmentation part 2.1235222 magnetization Broyden mixing: rms(total) = 0.11757E+01 rms(broyden)= 0.11753E+01 rms(prec ) = 0.13137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 1.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2766.79964154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61312380 PAW double counting = 3125.34725977 -3063.78897036 entropy T*S EENTRO = 0.02633123 eigenvalues EBANDS = -631.96755952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69869984 eV energy without entropy = -91.72503107 energy(sigma->0) = -91.70747692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8630127E+00 (-0.1838337E+00) number of electron 50.0000171 magnetization augmentation part 2.0380230 magnetization Broyden mixing: rms(total) = 0.48589E+00 rms(broyden)= 0.48579E+00 rms(prec ) = 0.59771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 1.1223 1.3985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2793.69801166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74007926 PAW double counting = 4773.44137168 -4712.01015149 entropy T*S EENTRO = 0.02660377 eigenvalues EBANDS = -606.20633549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83568716 eV energy without entropy = -90.86229093 energy(sigma->0) = -90.84455508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4103423E+00 (-0.5450500E-01) number of electron 50.0000172 magnetization augmentation part 2.0571946 magnetization Broyden mixing: rms(total) = 0.18158E+00 rms(broyden)= 0.18153E+00 rms(prec ) = 0.25001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 2.0949 1.0632 1.0632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2809.45619660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01159829 PAW double counting = 5495.71008443 -5434.29027286 entropy T*S EENTRO = 0.02592592 eigenvalues EBANDS = -591.29724076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42534481 eV energy without entropy = -90.45127073 energy(sigma->0) = -90.43398678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9052471E-01 (-0.1570388E-01) number of electron 50.0000172 magnetization augmentation part 2.0672546 magnetization Broyden mixing: rms(total) = 0.60706E-01 rms(broyden)= 0.60604E-01 rms(prec ) = 0.11362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 2.2566 1.1191 1.1191 0.7853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2823.42154674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91424266 PAW double counting = 5808.45780676 -5747.08624871 entropy T*S EENTRO = 0.02636849 eigenvalues EBANDS = -578.09619933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33482010 eV energy without entropy = -90.36118859 energy(sigma->0) = -90.34360959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1659898E-01 (-0.4081521E-02) number of electron 50.0000172 magnetization augmentation part 2.0591236 magnetization Broyden mixing: rms(total) = 0.36212E-01 rms(broyden)= 0.36200E-01 rms(prec ) = 0.72855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 2.1989 1.6630 1.0396 1.0396 0.7565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2830.20689775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24927091 PAW double counting = 5866.12178413 -5804.77402638 entropy T*S EENTRO = 0.02487207 eigenvalues EBANDS = -571.60398086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31822112 eV energy without entropy = -90.34309319 energy(sigma->0) = -90.32651181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1653962E-02 (-0.1584032E-02) number of electron 50.0000171 magnetization augmentation part 2.0525306 magnetization Broyden mixing: rms(total) = 0.25326E-01 rms(broyden)= 0.25298E-01 rms(prec ) = 0.50859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.3438 2.3438 1.0529 1.0529 0.8070 0.8070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2835.04487768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38858520 PAW double counting = 5839.37922739 -5778.01559428 entropy T*S EENTRO = 0.02451856 eigenvalues EBANDS = -566.92249105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31987508 eV energy without entropy = -90.34439364 energy(sigma->0) = -90.32804793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2633180E-02 (-0.3110277E-03) number of electron 50.0000171 magnetization augmentation part 2.0552075 magnetization Broyden mixing: rms(total) = 0.13657E-01 rms(broyden)= 0.13619E-01 rms(prec ) = 0.31224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.5091 2.5091 1.1843 1.1843 1.0010 0.7478 0.7478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2837.66188280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43755053 PAW double counting = 5804.69246631 -5743.30452791 entropy T*S EENTRO = 0.02496071 eigenvalues EBANDS = -564.38183187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32250826 eV energy without entropy = -90.34746897 energy(sigma->0) = -90.33082850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3462681E-02 (-0.3242873E-03) number of electron 50.0000171 magnetization augmentation part 2.0577444 magnetization Broyden mixing: rms(total) = 0.12292E-01 rms(broyden)= 0.12276E-01 rms(prec ) = 0.22346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 2.8540 2.4315 1.3080 1.1151 1.1151 0.9565 0.7269 0.7269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2839.27898287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45884774 PAW double counting = 5789.46220696 -5728.05961849 entropy T*S EENTRO = 0.02459898 eigenvalues EBANDS = -562.80378004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32597094 eV energy without entropy = -90.35056992 energy(sigma->0) = -90.33417060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2698132E-02 (-0.1670546E-03) number of electron 50.0000171 magnetization augmentation part 2.0557940 magnetization Broyden mixing: rms(total) = 0.55424E-02 rms(broyden)= 0.55289E-02 rms(prec ) = 0.12615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5877 4.1240 2.5141 2.0528 1.1200 1.1200 0.9655 0.9655 0.7137 0.7137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2840.83412772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49792267 PAW double counting = 5794.02281598 -5732.62329222 entropy T*S EENTRO = 0.02474042 eigenvalues EBANDS = -561.28748499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32866907 eV energy without entropy = -90.35340950 energy(sigma->0) = -90.33691588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3127469E-02 (-0.9407422E-04) number of electron 50.0000171 magnetization augmentation part 2.0547626 magnetization Broyden mixing: rms(total) = 0.48365E-02 rms(broyden)= 0.48330E-02 rms(prec ) = 0.81417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 4.6276 2.5125 2.3547 1.1388 1.1388 1.0107 1.0107 0.9634 0.7170 0.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.77402163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50199602 PAW double counting = 5791.85355862 -5730.45185524 entropy T*S EENTRO = 0.02464165 eigenvalues EBANDS = -560.35687274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33179654 eV energy without entropy = -90.35643819 energy(sigma->0) = -90.34001043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2020178E-02 (-0.3620798E-04) number of electron 50.0000171 magnetization augmentation part 2.0555191 magnetization Broyden mixing: rms(total) = 0.26930E-02 rms(broyden)= 0.26888E-02 rms(prec ) = 0.49955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7469 5.8578 2.7728 2.3633 1.7724 1.0894 1.0894 0.9818 0.9818 0.8776 0.7146 0.7146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.96072990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49810193 PAW double counting = 5792.41103424 -5731.00883472 entropy T*S EENTRO = 0.02473534 eigenvalues EBANDS = -560.16888039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33381672 eV energy without entropy = -90.35855206 energy(sigma->0) = -90.34206184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.1439886E-02 (-0.3331936E-04) number of electron 50.0000171 magnetization augmentation part 2.0561613 magnetization Broyden mixing: rms(total) = 0.33209E-02 rms(broyden)= 0.33183E-02 rms(prec ) = 0.44725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7205 5.9962 2.9984 2.2946 2.0267 1.1165 1.1165 0.9120 0.9120 0.9653 0.8824 0.7126 0.7126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.88576797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48590580 PAW double counting = 5789.28479004 -5727.88155513 entropy T*S EENTRO = 0.02466489 eigenvalues EBANDS = -560.23405102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33525661 eV energy without entropy = -90.35992150 energy(sigma->0) = -90.34347824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4820715E-03 (-0.6843807E-05) number of electron 50.0000171 magnetization augmentation part 2.0560753 magnetization Broyden mixing: rms(total) = 0.16045E-02 rms(broyden)= 0.16042E-02 rms(prec ) = 0.22278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7784 6.3890 3.1571 2.3966 1.8236 1.8236 1.0749 1.0749 1.1085 1.1085 0.7133 0.7133 0.8680 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.90294799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48529727 PAW double counting = 5790.33374937 -5728.93048530 entropy T*S EENTRO = 0.02465752 eigenvalues EBANDS = -560.21676633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33573868 eV energy without entropy = -90.36039620 energy(sigma->0) = -90.34395785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3537633E-03 (-0.1792203E-04) number of electron 50.0000171 magnetization augmentation part 2.0554021 magnetization Broyden mixing: rms(total) = 0.17723E-02 rms(broyden)= 0.17701E-02 rms(prec ) = 0.22792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8002 6.8873 3.5987 2.5013 2.3207 1.6027 1.0110 1.0110 1.0775 1.0775 0.9454 0.9454 0.7143 0.7143 0.7959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.95595686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48872957 PAW double counting = 5792.30017653 -5730.89754680 entropy T*S EENTRO = 0.02465131 eigenvalues EBANDS = -560.16690296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33609244 eV energy without entropy = -90.36074375 energy(sigma->0) = -90.34430955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.8160126E-04 (-0.1224189E-05) number of electron 50.0000171 magnetization augmentation part 2.0554828 magnetization Broyden mixing: rms(total) = 0.12397E-02 rms(broyden)= 0.12396E-02 rms(prec ) = 0.15665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8355 7.2443 3.9821 2.4480 2.4480 1.7032 1.1543 1.1543 1.1419 1.1419 0.9907 0.9907 0.7134 0.7134 0.8528 0.8528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.93419853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48756173 PAW double counting = 5791.85371311 -5730.45082090 entropy T*S EENTRO = 0.02465317 eigenvalues EBANDS = -560.18783941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33617404 eV energy without entropy = -90.36082721 energy(sigma->0) = -90.34439177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.6320241E-04 (-0.4324619E-05) number of electron 50.0000171 magnetization augmentation part 2.0556298 magnetization Broyden mixing: rms(total) = 0.40318E-03 rms(broyden)= 0.40077E-03 rms(prec ) = 0.53894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8603 7.5494 4.3580 2.6243 2.6243 1.9353 1.1287 1.1287 1.2317 1.1257 1.1257 0.9415 0.9415 0.8922 0.7129 0.7129 0.7311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.92735196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48723331 PAW double counting = 5791.20271203 -5729.79982296 entropy T*S EENTRO = 0.02465607 eigenvalues EBANDS = -560.19442052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33623725 eV energy without entropy = -90.36089332 energy(sigma->0) = -90.34445594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.2839922E-04 (-0.3464566E-06) number of electron 50.0000171 magnetization augmentation part 2.0555988 magnetization Broyden mixing: rms(total) = 0.27347E-03 rms(broyden)= 0.27342E-03 rms(prec ) = 0.35281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8294 7.6868 4.5513 2.6482 2.4776 1.9504 1.4822 1.0849 1.0849 1.0457 1.0457 1.0426 1.0426 0.7134 0.7134 0.8947 0.8947 0.7397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.92884228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48745668 PAW double counting = 5791.01133969 -5729.60858899 entropy T*S EENTRO = 0.02465687 eigenvalues EBANDS = -560.19304440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33626565 eV energy without entropy = -90.36092252 energy(sigma->0) = -90.34448460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 533 total energy-change (2. order) :-0.4588591E-05 (-0.1312039E-06) number of electron 50.0000171 magnetization augmentation part 2.0555988 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 869.23560558 -Hartree energ DENC = -2841.92471785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48721526 PAW double counting = 5790.94445642 -5729.54164301 entropy T*S EENTRO = 0.02465977 eigenvalues EBANDS = -560.19699760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33627023 eV energy without entropy = -90.36093000 energy(sigma->0) = -90.34449016 -------------------------------------------------------------------------------------------------------- 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 -79.6525 2 -79.6431 3 -79.5999 4 -79.5655 5 -93.0858 6 -93.0207 7 -92.9412 8 -92.6624 9 -39.5646 10 -39.5764 11 -39.6120 12 -39.5963 13 -39.5253 14 -39.4514 15 -39.5894 16 -39.6099 17 -39.6065 18 -43.9427 E-fermi : -5.6855 XC(G=0): -2.6735 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1713 2.00000 2 -23.9601 2.00000 3 -23.6102 2.00000 4 -23.3034 2.00000 5 -14.1543 2.00000 6 -13.4336 2.00000 7 -12.4895 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-.463E+01 0.322E+02 0.145E+02 0.215E-02 -.394E-02 0.120E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68162 2.62560 4.91718 -0.175122 -0.084771 0.038496 5.61008 5.04982 4.28405 -0.067271 0.121947 0.000392 2.81597 3.49172 6.71112 0.108405 -0.192500 -0.092540 2.29806 5.79023 5.51798 -0.085748 0.023408 0.186261 3.26468 2.30306 5.66960 -0.087389 0.016667 0.144678 6.00051 3.48390 4.47962 -0.093448 -0.094199 0.052687 2.38176 5.03922 6.99849 0.031612 0.095392 -0.067436 5.83964 6.64990 4.01269 -0.029328 0.156839 0.004039 3.44115 1.06214 6.48349 -0.001048 0.088994 -0.087825 2.19029 2.14210 4.64731 0.084021 -0.020152 -0.017803 6.48231 2.92660 3.19953 0.088261 -0.065601 -0.163358 7.00787 3.36557 5.55621 0.170204 -0.011577 0.118753 1.06652 5.04922 7.69873 -0.045030 0.028362 -0.030048 3.42730 5.65261 7.86681 0.004087 0.035056 -0.025243 4.61829 7.40587 4.40995 -0.008282 -0.038784 -0.019333 6.12120 6.87880 2.56697 0.007581 0.004113 -0.040733 6.98976 7.15093 4.81868 0.066989 -0.010731 0.023952 1.86384 6.65787 5.47217 0.031505 -0.052462 -0.024938 ----------------------------------------------------------------------------------- total drift: -0.002016 -0.000902 -0.010952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3362702341 eV energy without entropy= -90.3609300041 energy(sigma->0) = -90.34449016 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.987 0.004 4.223 2 1.230 2.990 0.004 4.225 3 1.233 2.982 0.005 4.220 4 1.245 2.943 0.010 4.198 5 0.668 0.951 0.309 1.928 6 0.670 0.969 0.322 1.961 7 0.673 0.961 0.302 1.936 8 0.686 0.981 0.208 1.875 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.154 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.78 1.16 26.10 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.804 User time (sec): 157.944 System time (sec): 0.860 Elapsed time (sec): 158.987 Maximum memory used (kb): 885260. Average memory used (kb): N/A Minor page faults: 145143 Major page faults: 0 Voluntary context switches: 2655