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 2024.09.29 21:12:27 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 0.469 0.232 0.479- 5 1.65 6 1.66 2 0.551 0.474 0.378- 6 1.68 8 1.72 3 0.332 0.373 0.662- 5 1.62 7 1.67 4 0.308 0.641 0.593- 18 0.91 7 1.71 5 0.330 0.241 0.568- 9 1.50 10 1.50 3 1.62 1 1.65 6 0.601 0.323 0.435- 12 1.51 11 1.51 1 1.66 2 1.68 7 0.274 0.522 0.711- 14 1.49 13 1.50 3 1.67 4 1.71 8 0.512 0.640 0.389- 16 1.48 17 1.51 15 1.57 2 1.72 9 0.325 0.118 0.654- 5 1.50 10 0.214 0.245 0.472- 5 1.50 11 0.670 0.242 0.328- 6 1.51 12 0.691 0.336 0.555- 6 1.51 13 0.126 0.503 0.722- 7 1.50 14 0.343 0.546 0.841- 7 1.49 15 0.382 0.727 0.367- 8 1.57 16 0.586 0.698 0.274- 8 1.48 17 0.575 0.681 0.520- 8 1.51 18 0.321 0.731 0.584- 4 0.91 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) 0.469301240 0.232479920 0.478659670 0.551391270 0.473638280 0.378314830 0.332142970 0.373054150 0.661700400 0.308016220 0.640640340 0.592705360 0.330367610 0.241081750 0.567525370 0.600639090 0.323282270 0.435030990 0.274011200 0.521639870 0.710797930 0.511537380 0.640282120 0.389034170 0.325316270 0.118191370 0.654076190 0.214025690 0.244843410 0.472243650 0.669632770 0.242249490 0.328272510 0.691227390 0.336169050 0.554816950 0.125898740 0.502968910 0.721694320 0.343091420 0.545972680 0.840888880 0.382421460 0.726869610 0.366678770 0.585679270 0.697566910 0.274142820 0.574615450 0.681065490 0.520293340 0.320770680 0.730522340 0.584181850 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) 0.46930124 0.23247992 0.47865967 0.55139127 0.47363828 0.37831483 0.33214297 0.37305415 0.66170040 0.30801622 0.64064034 0.59270536 0.33036761 0.24108175 0.56752537 0.60063909 0.32328227 0.43503099 0.27401120 0.52163987 0.71079793 0.51153738 0.64028212 0.38903417 0.32531627 0.11819137 0.65407619 0.21402569 0.24484341 0.47224365 0.66963277 0.24224949 0.32827251 0.69122739 0.33616905 0.55481695 0.12589874 0.50296891 0.72169432 0.34309142 0.54597268 0.84088888 0.38242146 0.72686961 0.36667877 0.58567927 0.69756691 0.27414282 0.57461545 0.68106549 0.52029334 0.32077068 0.73052234 0.58418185 position of ions in cartesian coordinates (Angst): 4.69301240 2.32479920 4.78659670 5.51391270 4.73638280 3.78314830 3.32142970 3.73054150 6.61700400 3.08016220 6.40640340 5.92705360 3.30367610 2.41081750 5.67525370 6.00639090 3.23282270 4.35030990 2.74011200 5.21639870 7.10797930 5.11537380 6.40282120 3.89034170 3.25316270 1.18191370 6.54076190 2.14025690 2.44843410 4.72243650 6.69632770 2.42249490 3.28272510 6.91227390 3.36169050 5.54816950 1.25898740 5.02968910 7.21694320 3.43091420 5.45972680 8.40888880 3.82421460 7.26869610 3.66678770 5.85679270 6.97566910 2.74142820 5.74615450 6.81065490 5.20293340 3.20770680 7.30522340 5.84181850 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1336 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3620237E+03 (-0.1429075E+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 = 897.48920473 -Hartree energ DENC = -2698.73648789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57365700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01277896 eigenvalues EBANDS = -269.01466810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.02374477 eV energy without entropy = 362.03652374 energy(sigma->0) = 362.02800443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3576916E+03 (-0.3448955E+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 = 897.48920473 -Hartree energ DENC = -2698.73648789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57365700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00675591 eigenvalues EBANDS = -626.72581981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.33212794 eV energy without entropy = 4.32537202 energy(sigma->0) = 4.32987597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9883356E+02 (-0.9846405E+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 = 897.48920473 -Hartree energ DENC = -2698.73648789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57365700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02785507 eigenvalues EBANDS = -725.58048072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.50143382 eV energy without entropy = -94.52928889 energy(sigma->0) = -94.51071884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4617519E+01 (-0.4598558E+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 = 897.48920473 -Hartree energ DENC = -2698.73648789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57365700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02482948 eigenvalues EBANDS = -730.19497380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.11895249 eV energy without entropy = -99.14378197 energy(sigma->0) = -99.12722898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9513390E-01 (-0.9508364E-01) number of electron 50.0000097 magnetization augmentation part 2.6982455 magnetization Broyden mixing: rms(total) = 0.21671E+01 rms(broyden)= 0.21660E+01 rms(prec ) = 0.26911E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2698.73648789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57365700 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02452940 eigenvalues EBANDS = -730.28980762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.21408639 eV energy without entropy = -99.23861579 energy(sigma->0) = -99.22226285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8646312E+01 (-0.3162123E+01) number of electron 50.0000080 magnetization augmentation part 2.1200570 magnetization Broyden mixing: rms(total) = 0.11267E+01 rms(broyden)= 0.11263E+01 rms(prec ) = 0.12601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 1.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2801.16363302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.27813356 PAW double counting = 2996.62591480 -2935.00816213 entropy T*S EENTRO = 0.02580668 eigenvalues EBANDS = -624.45018998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56777416 eV energy without entropy = -90.59358085 energy(sigma->0) = -90.57637639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7582860E+00 (-0.1754375E+00) number of electron 50.0000079 magnetization augmentation part 2.0343553 magnetization Broyden mixing: rms(total) = 0.48010E+00 rms(broyden)= 0.48004E+00 rms(prec ) = 0.59083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 1.1598 1.2984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2824.40957950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.16010240 PAW double counting = 4426.23367723 -4364.70031772 entropy T*S EENTRO = 0.02323472 eigenvalues EBANDS = -602.24096120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.80948814 eV energy without entropy = -89.83272287 energy(sigma->0) = -89.81723305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3871805E+00 (-0.5761984E-01) number of electron 50.0000080 magnetization augmentation part 2.0570603 magnetization Broyden mixing: rms(total) = 0.17491E+00 rms(broyden)= 0.17489E+00 rms(prec ) = 0.23989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 2.1556 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2838.49667408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.33454773 PAW double counting = 5030.03458620 -4968.49740458 entropy T*S EENTRO = 0.02217546 eigenvalues EBANDS = -588.94389433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42230767 eV energy without entropy = -89.44448313 energy(sigma->0) = -89.42969949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9738779E-01 (-0.1436959E-01) number of electron 50.0000080 magnetization augmentation part 2.0585483 magnetization Broyden mixing: rms(total) = 0.44236E-01 rms(broyden)= 0.44213E-01 rms(prec ) = 0.89126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.3654 1.0842 1.0842 1.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2854.89456949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38320666 PAW double counting = 5282.00337654 -5220.52641977 entropy T*S EENTRO = 0.02082309 eigenvalues EBANDS = -573.43569285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32491989 eV energy without entropy = -89.34574298 energy(sigma->0) = -89.33186092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8632339E-02 (-0.3908760E-02) number of electron 50.0000080 magnetization augmentation part 2.0501292 magnetization Broyden mixing: rms(total) = 0.31984E-01 rms(broyden)= 0.31973E-01 rms(prec ) = 0.57958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5702 2.2994 2.2994 0.9635 1.1442 1.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2862.92261752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.73216705 PAW double counting = 5309.30727260 -5247.84473952 entropy T*S EENTRO = 0.02014809 eigenvalues EBANDS = -565.73287417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.31628755 eV energy without entropy = -89.33643563 energy(sigma->0) = -89.32300358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4990880E-02 (-0.1507600E-02) number of electron 50.0000080 magnetization augmentation part 2.0573465 magnetization Broyden mixing: rms(total) = 0.18473E-01 rms(broyden)= 0.18462E-01 rms(prec ) = 0.35738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 2.5389 2.3918 1.1131 1.1131 0.9541 0.9541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2864.81584644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.68143904 PAW double counting = 5241.72377862 -5180.22100127 entropy T*S EENTRO = 0.02018384 eigenvalues EBANDS = -563.83418814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32127843 eV energy without entropy = -89.34146227 energy(sigma->0) = -89.32800637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.5222390E-03 (-0.3311010E-03) number of electron 50.0000080 magnetization augmentation part 2.0551856 magnetization Broyden mixing: rms(total) = 0.13902E-01 rms(broyden)= 0.13900E-01 rms(prec ) = 0.25917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5933 2.8779 2.6256 0.9426 1.1955 1.1955 1.1581 1.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2867.20231205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77927711 PAW double counting = 5255.96651154 -5194.46692249 entropy T*S EENTRO = 0.02007201 eigenvalues EBANDS = -561.54278272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32180067 eV energy without entropy = -89.34187268 energy(sigma->0) = -89.32849134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.4774669E-02 (-0.8345476E-03) number of electron 50.0000080 magnetization augmentation part 2.0523001 magnetization Broyden mixing: rms(total) = 0.13641E-01 rms(broyden)= 0.13629E-01 rms(prec ) = 0.20046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 3.0290 2.2238 2.2238 1.1307 1.1307 0.9482 0.9429 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2869.12494757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.80585212 PAW double counting = 5253.77334512 -5192.26457550 entropy T*S EENTRO = 0.02007952 eigenvalues EBANDS = -559.66068496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32657533 eV energy without entropy = -89.34665486 energy(sigma->0) = -89.33326851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1467855E-02 (-0.1417231E-03) number of electron 50.0000080 magnetization augmentation part 2.0526319 magnetization Broyden mixing: rms(total) = 0.89274E-02 rms(broyden)= 0.89269E-02 rms(prec ) = 0.13345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6168 3.7349 2.3877 2.3877 1.1325 1.1325 0.9801 0.9057 0.9451 0.9451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2869.75731503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.82630353 PAW double counting = 5259.04261991 -5197.53319683 entropy T*S EENTRO = 0.02009572 eigenvalues EBANDS = -559.05090641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32804319 eV energy without entropy = -89.34813891 energy(sigma->0) = -89.33474176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.2159528E-02 (-0.1373338E-03) number of electron 50.0000080 magnetization augmentation part 2.0527537 magnetization Broyden mixing: rms(total) = 0.27029E-02 rms(broyden)= 0.26930E-02 rms(prec ) = 0.56714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7216 4.8963 2.7303 2.1027 1.3649 1.1075 1.1075 0.9664 0.9396 1.0004 1.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.25680478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.83047649 PAW double counting = 5257.79957643 -5196.29032054 entropy T*S EENTRO = 0.02010750 eigenvalues EBANDS = -558.55759375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33020272 eV energy without entropy = -89.35031021 energy(sigma->0) = -89.33690522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.1778575E-02 (-0.3245482E-04) number of electron 50.0000080 magnetization augmentation part 2.0533667 magnetization Broyden mixing: rms(total) = 0.34264E-02 rms(broyden)= 0.34253E-02 rms(prec ) = 0.50201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7510 5.4358 2.7260 2.3755 0.9978 0.9978 1.3401 1.3401 1.1319 1.1319 0.9272 0.8570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.28716701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81788363 PAW double counting = 5253.66169980 -5192.15135387 entropy T*S EENTRO = 0.02012341 eigenvalues EBANDS = -558.51752318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33198129 eV energy without entropy = -89.35210470 energy(sigma->0) = -89.33868910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.9243626E-03 (-0.6758226E-05) number of electron 50.0000080 magnetization augmentation part 2.0534104 magnetization Broyden mixing: rms(total) = 0.22685E-02 rms(broyden)= 0.22684E-02 rms(prec ) = 0.32555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8575 6.3380 2.9263 2.3943 1.8488 1.0202 1.0202 1.5338 1.1265 1.1265 1.0542 0.9506 0.9506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.40224742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81954912 PAW double counting = 5254.95035611 -5193.44061194 entropy T*S EENTRO = 0.02014375 eigenvalues EBANDS = -558.40445121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33290566 eV energy without entropy = -89.35304940 energy(sigma->0) = -89.33962024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 703 total energy-change (2. order) :-0.6364979E-03 (-0.2925731E-04) number of electron 50.0000080 magnetization augmentation part 2.0531344 magnetization Broyden mixing: rms(total) = 0.22826E-02 rms(broyden)= 0.22800E-02 rms(prec ) = 0.29514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8547 6.7745 3.2912 2.6124 2.0129 1.0390 1.0390 1.0899 1.0899 1.2108 1.0747 1.0747 0.9412 0.8615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.39254226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81691056 PAW double counting = 5255.83383873 -5194.32468527 entropy T*S EENTRO = 0.02017282 eigenvalues EBANDS = -558.41159265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33354215 eV energy without entropy = -89.35371497 energy(sigma->0) = -89.34026643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1098429E-03 (-0.4392886E-05) number of electron 50.0000080 magnetization augmentation part 2.0531956 magnetization Broyden mixing: rms(total) = 0.10783E-02 rms(broyden)= 0.10780E-02 rms(prec ) = 0.13744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8479 7.1028 3.4828 2.5708 2.1641 1.1161 1.1161 1.0764 1.0764 1.1054 1.1054 1.1099 0.9508 0.9470 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.39028580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81643492 PAW double counting = 5256.13514274 -5194.62615480 entropy T*S EENTRO = 0.02017057 eigenvalues EBANDS = -558.41331556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33365200 eV energy without entropy = -89.35382257 energy(sigma->0) = -89.34037552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.7307578E-04 (-0.2407787E-05) number of electron 50.0000080 magnetization augmentation part 2.0532005 magnetization Broyden mixing: rms(total) = 0.28739E-03 rms(broyden)= 0.28591E-03 rms(prec ) = 0.47865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8744 7.3604 3.9518 2.5976 2.1578 1.6952 1.0921 1.0921 1.0520 1.0520 1.0884 1.0884 1.0210 1.0210 0.8855 0.9601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.38256206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81597842 PAW double counting = 5256.14609895 -5194.63704310 entropy T*S EENTRO = 0.02016786 eigenvalues EBANDS = -558.42072106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33372507 eV energy without entropy = -89.35389293 energy(sigma->0) = -89.34044769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.7463680E-04 (-0.6969223E-06) number of electron 50.0000080 magnetization augmentation part 2.0531880 magnetization Broyden mixing: rms(total) = 0.17367E-03 rms(broyden)= 0.17347E-03 rms(prec ) = 0.26946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9383 7.7128 4.4514 2.7821 2.4564 1.9959 1.1376 1.1376 1.0652 1.0652 1.3139 1.1073 1.1073 0.9455 0.9455 0.8944 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.37673462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81599136 PAW double counting = 5256.26215517 -5194.75307779 entropy T*S EENTRO = 0.02017106 eigenvalues EBANDS = -558.42666080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33379971 eV energy without entropy = -89.35397077 energy(sigma->0) = -89.34052340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.3454803E-04 (-0.5151517E-06) number of electron 50.0000080 magnetization augmentation part 2.0531857 magnetization Broyden mixing: rms(total) = 0.20131E-03 rms(broyden)= 0.20125E-03 rms(prec ) = 0.26299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9308 7.7709 4.6860 2.7559 2.5635 1.8351 1.8351 1.1022 1.1022 1.0379 1.0379 1.1203 1.1203 1.0926 1.0926 0.9371 0.8672 0.8672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.37052653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81586631 PAW double counting = 5256.09330135 -5194.58415727 entropy T*S EENTRO = 0.02017369 eigenvalues EBANDS = -558.43284773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33383426 eV energy without entropy = -89.35400795 energy(sigma->0) = -89.34055882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7267186E-05 (-0.1666060E-06) number of electron 50.0000080 magnetization augmentation part 2.0531857 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.48920473 -Hartree energ DENC = -2870.36760042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81564733 PAW double counting = 5255.84898957 -5194.33977346 entropy T*S EENTRO = 0.02017424 eigenvalues EBANDS = -558.43563471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33384152 eV energy without entropy = -89.35401577 energy(sigma->0) = -89.34056627 -------------------------------------------------------------------------------------------------------- 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 -79.5021 2 -79.3838 3 -79.8159 4 -79.8287 5 -93.1226 6 -93.1424 7 -93.5151 8 -92.8591 9 -39.6198 10 -39.5615 11 -39.5550 12 -39.5141 13 -39.8094 14 -39.9007 15 -39.4867 16 -39.1467 17 -39.3955 18 -45.0923 E-fermi : -5.5602 XC(G=0): -2.6574 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3346 2.00000 2 -23.9608 2.00000 3 -23.4794 2.00000 4 -22.9762 2.00000 5 -14.2464 2.00000 6 -13.4354 2.00000 7 -12.7205 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-.177E+02 0.298E+02 0.214E+02 0.113E-02 -.700E-04 0.562E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69301 2.32480 4.78660 -0.051291 0.143299 0.101370 5.51391 4.73638 3.78315 -0.678126 0.203573 0.268801 3.32143 3.73054 6.61700 -0.175878 1.300668 0.382957 3.08016 6.40640 5.92705 -0.866209 -5.239392 1.212451 3.30368 2.41082 5.67525 0.125119 -0.643817 -0.608764 6.00639 3.23282 4.35031 -0.464410 0.565946 -0.157034 2.74011 5.21640 7.10798 0.353858 0.414487 -1.018427 5.11537 6.40282 3.89034 1.053036 -0.053012 0.007011 3.25316 1.18191 6.54076 -0.008327 0.240138 -0.108804 2.14026 2.44843 4.72244 0.147055 0.014675 0.178758 6.69633 2.42249 3.28273 -0.181937 0.431659 0.098955 6.91227 3.36169 5.54817 -0.184237 0.175443 -0.230064 1.25899 5.02969 7.21694 0.153076 0.243803 0.032286 3.43091 5.45973 8.40889 -0.115726 0.206380 -0.142703 3.82421 7.26870 3.66679 0.353665 -1.317966 0.226298 5.85679 6.97567 2.74143 0.379537 -0.047614 -0.123132 5.74615 6.81065 5.20293 -0.233095 0.089330 -0.331651 3.20771 7.30522 5.84182 0.393891 3.272398 0.211691 ----------------------------------------------------------------------------------- total drift: 0.012823 -0.024136 -0.024248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.3338415242 eV energy without entropy= -89.3540157650 energy(sigma->0) = -89.34056627 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.963 0.005 4.206 2 1.231 2.933 0.004 4.168 3 1.234 2.976 0.004 4.214 4 1.230 2.989 0.009 4.227 5 0.670 0.954 0.310 1.934 6 0.665 0.919 0.282 1.867 7 0.664 0.905 0.266 1.836 8 0.676 0.913 0.177 1.766 9 0.151 0.001 0.000 0.151 10 0.150 0.001 0.000 0.151 11 0.149 0.001 0.000 0.150 12 0.150 0.001 0.000 0.150 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.142 0.001 0.000 0.142 16 0.153 0.001 0.000 0.154 17 0.148 0.001 0.000 0.149 18 0.169 0.008 0.001 0.177 -------------------------------------------------- tot 9.12 15.57 1.06 25.74 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 161.706 User time (sec): 160.950 System time (sec): 0.756 Elapsed time (sec): 161.868 Maximum memory used (kb): 891576. Average memory used (kb): N/A Minor page faults: 170535 Major page faults: 0 Voluntary context switches: 4181