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 04:55:55 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 0.474 0.238 0.487- 6 1.64 5 1.65 2 0.546 0.496 0.490- 6 1.64 8 1.65 3 0.291 0.362 0.645- 5 1.63 7 1.64 4 0.210 0.590 0.520- 18 0.97 7 1.65 5 0.329 0.226 0.565- 10 1.49 9 1.50 3 1.63 1 1.65 6 0.598 0.343 0.465- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.252 0.521 0.664- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.557 0.652 0.438- 17 1.49 16 1.49 15 1.49 2 1.65 9 0.339 0.114 0.664- 5 1.50 10 0.225 0.201 0.460- 5 1.49 11 0.646 0.331 0.324- 6 1.49 12 0.705 0.314 0.564- 6 1.49 13 0.135 0.524 0.754- 7 1.48 14 0.369 0.594 0.721- 7 1.49 15 0.461 0.725 0.526- 8 1.49 16 0.517 0.667 0.295- 8 1.49 17 0.695 0.705 0.454- 8 1.49 18 0.263 0.667 0.495- 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) 0.473789230 0.238234010 0.487039500 0.545736270 0.496311400 0.490103590 0.290712980 0.362355570 0.644976890 0.209798200 0.590325230 0.519946850 0.328617170 0.225826050 0.564589010 0.597901950 0.342700760 0.464542070 0.252386070 0.521152900 0.663958290 0.557119440 0.652308610 0.438157190 0.339058450 0.114418120 0.663936160 0.224845360 0.200857610 0.460182060 0.645579270 0.331110430 0.323819900 0.705200090 0.313530220 0.563914870 0.134534180 0.524379260 0.753932240 0.368648720 0.594365320 0.721437540 0.460775700 0.725153130 0.525894510 0.517203240 0.667338780 0.295221860 0.695027300 0.704937140 0.454403240 0.263152380 0.667213420 0.495002360 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) 0.47378923 0.23823401 0.48703950 0.54573627 0.49631140 0.49010359 0.29071298 0.36235557 0.64497689 0.20979820 0.59032523 0.51994685 0.32861717 0.22582605 0.56458901 0.59790195 0.34270076 0.46454207 0.25238607 0.52115290 0.66395829 0.55711944 0.65230861 0.43815719 0.33905845 0.11441812 0.66393616 0.22484536 0.20085761 0.46018206 0.64557927 0.33111043 0.32381990 0.70520009 0.31353022 0.56391487 0.13453418 0.52437926 0.75393224 0.36864872 0.59436532 0.72143754 0.46077570 0.72515313 0.52589451 0.51720324 0.66733878 0.29522186 0.69502730 0.70493714 0.45440324 0.26315238 0.66721342 0.49500236 position of ions in cartesian coordinates (Angst): 4.73789230 2.38234010 4.87039500 5.45736270 4.96311400 4.90103590 2.90712980 3.62355570 6.44976890 2.09798200 5.90325230 5.19946850 3.28617170 2.25826050 5.64589010 5.97901950 3.42700760 4.64542070 2.52386070 5.21152900 6.63958290 5.57119440 6.52308610 4.38157190 3.39058450 1.14418120 6.63936160 2.24845360 2.00857610 4.60182060 6.45579270 3.31110430 3.23819900 7.05200090 3.13530220 5.63914870 1.34534180 5.24379260 7.53932240 3.68648720 5.94365320 7.21437540 4.60775700 7.25153130 5.25894510 5.17203240 6.67338780 2.95221860 6.95027300 7.04937140 4.54403240 2.63152380 6.67213420 4.95002360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4062 (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) : 0.3698659E+03 (-0.1430203E+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 = 987.32039583 -Hartree energ DENC = -2780.85937104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07197752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01894578 eigenvalues EBANDS = -269.37299027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.86588424 eV energy without entropy = 369.88483002 energy(sigma->0) = 369.87219950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3665014E+03 (-0.3538588E+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 = 987.32039583 -Hartree energ DENC = -2780.85937104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07197752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00875944 eigenvalues EBANDS = -635.90213148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.36444826 eV energy without entropy = 3.35568882 energy(sigma->0) = 3.36152845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9874293E+02 (-0.9841636E+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 = 987.32039583 -Hartree energ DENC = -2780.85937104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07197752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01599562 eigenvalues EBANDS = -734.65229683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.37848091 eV energy without entropy = -95.39447653 energy(sigma->0) = -95.38381279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4642092E+01 (-0.4631058E+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 = 987.32039583 -Hartree energ DENC = -2780.85937104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07197752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02020820 eigenvalues EBANDS = -739.29860144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.02057295 eV energy without entropy = -100.04078114 energy(sigma->0) = -100.02730901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9421923E-01 (-0.9416841E-01) number of electron 50.0000018 magnetization augmentation part 2.6676402 magnetization Broyden mixing: rms(total) = 0.22206E+01 rms(broyden)= 0.22195E+01 rms(prec ) = 0.27278E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2780.85937104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07197752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01993527 eigenvalues EBANDS = -739.39254775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11479218 eV energy without entropy = -100.13472745 energy(sigma->0) = -100.12143727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8542820E+01 (-0.3069972E+01) number of electron 50.0000009 magnetization augmentation part 2.1106036 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 1.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2883.24825292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.77621586 PAW double counting = 3105.88021885 -3044.28376305 entropy T*S EENTRO = 0.02343158 eigenvalues EBANDS = -633.67536950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.57197215 eV energy without entropy = -91.59540373 energy(sigma->0) = -91.57978268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7931826E+00 (-0.1877857E+00) number of electron 50.0000008 magnetization augmentation part 2.0200934 magnetization Broyden mixing: rms(total) = 0.48305E+00 rms(broyden)= 0.48298E+00 rms(prec ) = 0.58918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 1.1478 1.3722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2909.89967618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.86561188 PAW double counting = 4742.96295361 -4681.48324386 entropy T*S EENTRO = 0.02307288 eigenvalues EBANDS = -608.20305492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77878956 eV energy without entropy = -90.80186244 energy(sigma->0) = -90.78648052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3751178E+00 (-0.5327311E-01) number of electron 50.0000009 magnetization augmentation part 2.0444109 magnetization Broyden mixing: rms(total) = 0.17001E+00 rms(broyden)= 0.17000E+00 rms(prec ) = 0.23242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2054 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2924.64519733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05641970 PAW double counting = 5444.28132713 -5382.80164744 entropy T*S EENTRO = 0.02215124 eigenvalues EBANDS = -594.27227209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40367176 eV energy without entropy = -90.42582300 energy(sigma->0) = -90.41105551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9037041E-01 (-0.1374957E-01) number of electron 50.0000010 magnetization augmentation part 2.0473411 magnetization Broyden mixing: rms(total) = 0.42812E-01 rms(broyden)= 0.42789E-01 rms(prec ) = 0.87307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 2.3927 1.1078 1.1078 1.5136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2941.02429378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08997359 PAW double counting = 5760.62208120 -5699.20205676 entropy T*S EENTRO = 0.02285083 eigenvalues EBANDS = -578.77740346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31330134 eV energy without entropy = -90.33615217 energy(sigma->0) = -90.32091829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.7918365E-02 (-0.4792285E-02) number of electron 50.0000010 magnetization augmentation part 2.0365044 magnetization Broyden mixing: rms(total) = 0.32176E-01 rms(broyden)= 0.32162E-01 rms(prec ) = 0.55176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 2.3207 2.3207 0.9419 1.1392 1.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2950.26871066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46610217 PAW double counting = 5797.54643447 -5736.14054926 entropy T*S EENTRO = 0.02357873 eigenvalues EBANDS = -569.88778546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30538298 eV energy without entropy = -90.32896171 energy(sigma->0) = -90.31324256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3776333E-02 (-0.7682233E-03) number of electron 50.0000010 magnetization augmentation part 2.0397893 magnetization Broyden mixing: rms(total) = 0.12719E-01 rms(broyden)= 0.12716E-01 rms(prec ) = 0.31871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 2.6735 2.0021 1.0128 1.2204 1.2251 1.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2951.26223250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39825419 PAW double counting = 5735.64448485 -5674.20053950 entropy T*S EENTRO = 0.02366552 eigenvalues EBANDS = -568.86833890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30915931 eV energy without entropy = -90.33282483 energy(sigma->0) = -90.31704782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.2589649E-02 (-0.5974560E-03) number of electron 50.0000010 magnetization augmentation part 2.0432691 magnetization Broyden mixing: rms(total) = 0.12576E-01 rms(broyden)= 0.12567E-01 rms(prec ) = 0.23325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.7636 2.5692 0.9707 1.1426 1.1426 1.1062 1.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2953.88633294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47851050 PAW double counting = 5739.08671209 -5677.63274943 entropy T*S EENTRO = 0.02358951 eigenvalues EBANDS = -566.33702571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31174896 eV energy without entropy = -90.33533847 energy(sigma->0) = -90.31961213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2516312E-02 (-0.1530772E-03) number of electron 50.0000010 magnetization augmentation part 2.0414517 magnetization Broyden mixing: rms(total) = 0.74149E-02 rms(broyden)= 0.74133E-02 rms(prec ) = 0.14751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 3.6293 2.4295 2.2737 0.9446 1.0915 1.0915 1.0884 1.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2955.01740664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47680472 PAW double counting = 5723.56900797 -5662.11354365 entropy T*S EENTRO = 0.02363716 eigenvalues EBANDS = -565.20831185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31426527 eV energy without entropy = -90.33790243 energy(sigma->0) = -90.32214433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3493698E-02 (-0.1285502E-03) number of electron 50.0000010 magnetization augmentation part 2.0402272 magnetization Broyden mixing: rms(total) = 0.51963E-02 rms(broyden)= 0.51939E-02 rms(prec ) = 0.85052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7595 4.6031 2.5398 2.3736 1.1389 1.1389 1.1523 0.9117 0.9887 0.9887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.57357183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51330115 PAW double counting = 5734.97627353 -5673.52096619 entropy T*S EENTRO = 0.02363155 eigenvalues EBANDS = -563.69197420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31775897 eV energy without entropy = -90.34139052 energy(sigma->0) = -90.32563615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2505322E-02 (-0.3484355E-04) number of electron 50.0000010 magnetization augmentation part 2.0395521 magnetization Broyden mixing: rms(total) = 0.40462E-02 rms(broyden)= 0.40453E-02 rms(prec ) = 0.60754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8592 5.6697 2.7351 2.3149 1.6988 1.0801 1.0801 1.0950 1.0950 0.9117 0.9117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.97768760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51841498 PAW double counting = 5735.79941022 -5674.34642091 entropy T*S EENTRO = 0.02358214 eigenvalues EBANDS = -563.29311014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32026429 eV energy without entropy = -90.34384643 energy(sigma->0) = -90.32812501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1613872E-02 (-0.5520070E-04) number of electron 50.0000010 magnetization augmentation part 2.0411444 magnetization Broyden mixing: rms(total) = 0.28261E-02 rms(broyden)= 0.28227E-02 rms(prec ) = 0.40010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8987 6.3357 3.0611 2.4890 1.9227 1.0159 1.0159 1.1245 1.1245 0.9763 0.9763 0.8443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.88253104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50246398 PAW double counting = 5730.53502551 -5669.07804845 entropy T*S EENTRO = 0.02352723 eigenvalues EBANDS = -563.37786242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32187816 eV energy without entropy = -90.34540539 energy(sigma->0) = -90.32972057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7017415E-03 (-0.9291968E-05) number of electron 50.0000010 magnetization augmentation part 2.0414209 magnetization Broyden mixing: rms(total) = 0.26955E-02 rms(broyden)= 0.26952E-02 rms(prec ) = 0.33949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8942 6.6604 3.2579 2.5091 2.1065 1.0460 1.0460 1.2337 1.1344 1.1344 0.9081 0.8468 0.8468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.90432582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50068022 PAW double counting = 5731.72783082 -5670.27057582 entropy T*S EENTRO = 0.02354892 eigenvalues EBANDS = -563.35528525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32257990 eV energy without entropy = -90.34612882 energy(sigma->0) = -90.33042954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2596109E-03 (-0.9783951E-05) number of electron 50.0000010 magnetization augmentation part 2.0410439 magnetization Broyden mixing: rms(total) = 0.12427E-02 rms(broyden)= 0.12411E-02 rms(prec ) = 0.16138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 6.8990 3.6255 2.5992 2.0688 1.5458 1.0965 1.0965 0.9328 0.9328 0.9908 0.9908 0.9993 0.9993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.90788226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50098908 PAW double counting = 5733.48878086 -5672.03187883 entropy T*S EENTRO = 0.02356205 eigenvalues EBANDS = -563.35195744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32283952 eV energy without entropy = -90.34640157 energy(sigma->0) = -90.33069353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1303507E-03 (-0.2409496E-05) number of electron 50.0000010 magnetization augmentation part 2.0407582 magnetization Broyden mixing: rms(total) = 0.46425E-03 rms(broyden)= 0.46341E-03 rms(prec ) = 0.66716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9349 7.3454 3.9526 2.6589 2.4436 1.7260 0.9812 0.9812 1.0737 1.0737 0.9404 0.9404 0.9210 1.0251 1.0251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.93734548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50300221 PAW double counting = 5734.61014121 -5673.15385227 entropy T*S EENTRO = 0.02354689 eigenvalues EBANDS = -563.32400944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32296987 eV energy without entropy = -90.34651675 energy(sigma->0) = -90.33081883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.8530734E-04 (-0.1094942E-05) number of electron 50.0000010 magnetization augmentation part 2.0406899 magnetization Broyden mixing: rms(total) = 0.41073E-03 rms(broyden)= 0.41064E-03 rms(prec ) = 0.52457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9632 7.6764 4.3591 2.6617 2.5123 1.8552 0.9726 0.9726 1.0649 1.0649 1.2520 1.1180 1.1180 0.9360 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.91585477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50204145 PAW double counting = 5734.43995216 -5672.98350720 entropy T*S EENTRO = 0.02354778 eigenvalues EBANDS = -563.34478163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32305517 eV energy without entropy = -90.34660296 energy(sigma->0) = -90.33090444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2955464E-04 (-0.4154782E-06) number of electron 50.0000010 magnetization augmentation part 2.0406796 magnetization Broyden mixing: rms(total) = 0.24424E-03 rms(broyden)= 0.24417E-03 rms(prec ) = 0.30339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0136 7.8773 4.6974 2.8260 2.8260 2.1982 1.7685 0.9856 0.9856 1.0640 1.0640 1.0858 1.0858 0.9129 0.9129 0.9635 0.9635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.90699727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50179619 PAW double counting = 5734.12898886 -5672.67261654 entropy T*S EENTRO = 0.02354530 eigenvalues EBANDS = -563.35334828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32308473 eV energy without entropy = -90.34663003 energy(sigma->0) = -90.33093316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1236807E-04 (-0.2881176E-06) number of electron 50.0000010 magnetization augmentation part 2.0407309 magnetization Broyden mixing: rms(total) = 0.11236E-03 rms(broyden)= 0.11223E-03 rms(prec ) = 0.14624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9733 7.8746 4.8589 2.9213 2.6518 2.2426 1.7845 0.9807 0.9807 1.0825 1.0825 1.1458 1.1458 1.0170 1.0170 0.9494 0.9494 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.90165461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50150264 PAW double counting = 5733.55068722 -5672.09430696 entropy T*S EENTRO = 0.02354452 eigenvalues EBANDS = -563.35841693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32309710 eV energy without entropy = -90.34664162 energy(sigma->0) = -90.33094527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1018256E-05 (-0.5932550E-07) number of electron 50.0000010 magnetization augmentation part 2.0407309 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 987.32039583 -Hartree energ DENC = -2956.90556996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50168243 PAW double counting = 5733.55158528 -5672.09520707 entropy T*S EENTRO = 0.02354613 eigenvalues EBANDS = -563.35468196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32309811 eV energy without entropy = -90.34664425 energy(sigma->0) = -90.33094683 -------------------------------------------------------------------------------------------------------- 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 -79.6828 2 -79.7680 3 -79.5957 4 -79.5238 5 -93.1154 6 -93.1392 7 -92.8684 8 -92.9404 9 -39.6676 10 -39.6252 11 -39.6858 12 -39.6451 13 -39.3789 14 -39.5138 15 -40.0234 16 -39.8896 17 -39.9374 18 -43.8811 E-fermi : -5.7289 XC(G=0): -2.6266 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2185 2.00000 2 -24.0084 2.00000 3 -23.6763 2.00000 4 -23.3368 2.00000 5 -14.0433 2.00000 6 -13.4521 2.00000 7 -12.5116 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0.337E+02 0.282E+02 -.189E+00 0.264E-03 -.207E-03 0.119E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73789 2.38234 4.87040 -0.105091 -0.014204 0.074963 5.45736 4.96311 4.90104 0.109691 0.086543 -0.115174 2.90713 3.62356 6.44977 -0.048094 0.103718 0.101282 2.09798 5.90325 5.19947 -0.117265 -0.056409 -0.001999 3.28617 2.25826 5.64589 0.031706 -0.039601 -0.104497 5.97902 3.42701 4.64542 0.138893 -0.035713 -0.027320 2.52386 5.21153 6.63958 -0.054998 -0.169492 0.168362 5.57119 6.52309 4.38157 -0.144171 -0.080311 0.080608 3.39058 1.14418 6.63936 -0.034014 0.093049 -0.114669 2.24845 2.00858 4.60182 0.039542 -0.081483 0.070600 6.45579 3.31110 3.23820 0.014665 -0.081428 0.027887 7.05200 3.13530 5.63915 -0.014312 -0.032803 -0.066424 1.34534 5.24379 7.53932 -0.033234 -0.006908 0.031959 3.68649 5.94365 7.21438 0.003697 -0.038145 0.046804 4.60776 7.25153 5.25895 0.066243 0.241135 -0.091735 5.17203 6.67339 2.95222 -0.032804 -0.053058 -0.018871 6.95027 7.04937 4.54403 0.079858 0.058720 0.075469 2.63152 6.67213 4.95002 0.099688 0.106392 -0.137245 ----------------------------------------------------------------------------------- total drift: -0.002190 0.002529 -0.000068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3230981148 eV energy without entropy= -90.3466442467 energy(sigma->0) = -90.33094683 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.971 0.005 4.214 2 1.236 2.973 0.005 4.214 3 1.232 2.986 0.004 4.222 4 1.246 2.946 0.011 4.203 5 0.671 0.953 0.309 1.932 6 0.672 0.960 0.309 1.941 7 0.674 0.962 0.300 1.936 8 0.688 0.981 0.205 1.874 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.18 15.74 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.846 User time (sec): 160.938 System time (sec): 0.908 Elapsed time (sec): 162.320 Maximum memory used (kb): 889300. Average memory used (kb): N/A Minor page faults: 160832 Major page faults: 0 Voluntary context switches: 5446