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 01:45:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.239 0.480- 6 1.64 5 1.64 2 0.539 0.477 0.374- 6 1.64 8 1.65 3 0.329 0.374 0.668- 5 1.64 7 1.64 4 0.276 0.631 0.599- 18 0.98 7 1.65 5 0.330 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.516 0.716- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.534 0.641 0.376- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.476- 5 1.49 11 0.662 0.261 0.322- 6 1.48 12 0.684 0.357 0.548- 6 1.49 13 0.118 0.496 0.738- 7 1.48 14 0.335 0.558 0.840- 7 1.49 15 0.395 0.688 0.350- 8 1.49 16 0.625 0.694 0.270- 8 1.49 17 0.579 0.692 0.509- 8 1.50 18 0.340 0.704 0.612- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467836290 0.238833300 0.479649880 0.538735610 0.476729020 0.374217100 0.329251800 0.373520520 0.667695480 0.276328590 0.631382330 0.599361900 0.329559170 0.242771370 0.568489600 0.593424910 0.333534150 0.431933980 0.263377690 0.515870040 0.716495080 0.534122510 0.641387250 0.375900900 0.326296700 0.119567390 0.652066200 0.213010880 0.247888040 0.475783830 0.661699460 0.261191480 0.321820560 0.684273200 0.357171140 0.548042720 0.118118110 0.496023720 0.737830010 0.335279050 0.557560500 0.840138330 0.395063220 0.688093130 0.350220540 0.624648670 0.694311530 0.270207220 0.579145720 0.692378560 0.509231090 0.339914510 0.704304510 0.611973590 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) 0.46783629 0.23883330 0.47964988 0.53873561 0.47672902 0.37421710 0.32925180 0.37352052 0.66769548 0.27632859 0.63138233 0.59936190 0.32955917 0.24277137 0.56848960 0.59342491 0.33353415 0.43193398 0.26337769 0.51587004 0.71649508 0.53412251 0.64138725 0.37590090 0.32629670 0.11956739 0.65206620 0.21301088 0.24788804 0.47578383 0.66169946 0.26119148 0.32182056 0.68427320 0.35717114 0.54804272 0.11811811 0.49602372 0.73783001 0.33527905 0.55756050 0.84013833 0.39506322 0.68809313 0.35022054 0.62464867 0.69431153 0.27020722 0.57914572 0.69237856 0.50923109 0.33991451 0.70430451 0.61197359 position of ions in cartesian coordinates (Angst): 4.67836290 2.38833300 4.79649880 5.38735610 4.76729020 3.74217100 3.29251800 3.73520520 6.67695480 2.76328590 6.31382330 5.99361900 3.29559170 2.42771370 5.68489600 5.93424910 3.33534150 4.31933980 2.63377690 5.15870040 7.16495080 5.34122510 6.41387250 3.75900900 3.26296700 1.19567390 6.52066200 2.13010880 2.47888040 4.75783830 6.61699460 2.61191480 3.21820560 6.84273200 3.57171140 5.48042720 1.18118110 4.96023720 7.37830010 3.35279050 5.57560500 8.40138330 3.95063220 6.88093130 3.50220540 6.24648670 6.94311530 2.70207220 5.79145720 6.92378560 5.09231090 3.39914510 7.04304510 6.11973590 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4064 (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) : 0.3677327E+03 (-0.1429496E+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 = 898.38793184 -Hartree energ DENC = -2692.86566275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89060822 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00019031 eigenvalues EBANDS = -270.40477567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.73272933 eV energy without entropy = 367.73291964 energy(sigma->0) = 367.73279277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3631474E+03 (-0.3485024E+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 = 898.38793184 -Hartree energ DENC = -2692.86566275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89060822 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00383604 eigenvalues EBANDS = -633.55622781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.58530354 eV energy without entropy = 4.58146750 energy(sigma->0) = 4.58402486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1000797E+03 (-0.9974501E+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 = 898.38793184 -Hartree energ DENC = -2692.86566275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89060822 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01834285 eigenvalues EBANDS = -733.65044548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49440733 eV energy without entropy = -95.51275017 energy(sigma->0) = -95.50052161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4683182E+01 (-0.4671700E+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 = 898.38793184 -Hartree energ DENC = -2692.86566275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89060822 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02469967 eigenvalues EBANDS = -738.33998394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17758895 eV energy without entropy = -100.20228863 energy(sigma->0) = -100.18582218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9200270E-01 (-0.9196594E-01) number of electron 50.0000086 magnetization augmentation part 2.6698708 magnetization Broyden mixing: rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01 rms(prec ) = 0.27321E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2692.86566275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89060822 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02423774 eigenvalues EBANDS = -738.43152470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26959165 eV energy without entropy = -100.29382939 energy(sigma->0) = -100.27767090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8598733E+01 (-0.3084184E+01) number of electron 50.0000073 magnetization augmentation part 2.1088062 magnetization Broyden mixing: rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01 rms(prec ) = 0.13037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2795.77469882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63233798 PAW double counting = 3106.15653271 -3044.56802300 entropy T*S EENTRO = 0.02070837 eigenvalues EBANDS = -632.16079934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67085905 eV energy without entropy = -91.69156742 energy(sigma->0) = -91.67776184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8226296E+00 (-0.1825220E+00) number of electron 50.0000071 magnetization augmentation part 2.0211868 magnetization Broyden mixing: rms(total) = 0.48336E+00 rms(broyden)= 0.48329E+00 rms(prec ) = 0.59062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 1.1400 1.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2822.08071518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72217629 PAW double counting = 4736.74237820 -4675.26813785 entropy T*S EENTRO = 0.01929989 eigenvalues EBANDS = -607.00631381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84822942 eV energy without entropy = -90.86752931 energy(sigma->0) = -90.85466272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3853116E+00 (-0.5613613E-01) number of electron 50.0000071 magnetization augmentation part 2.0445030 magnetization Broyden mixing: rms(total) = 0.16849E+00 rms(broyden)= 0.16847E+00 rms(prec ) = 0.23045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2044 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2837.13936291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95646017 PAW double counting = 5447.07153051 -5385.59898225 entropy T*S EENTRO = 0.01841337 eigenvalues EBANDS = -592.79405971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46291778 eV energy without entropy = -90.48133115 energy(sigma->0) = -90.46905557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8879690E-01 (-0.1383772E-01) number of electron 50.0000071 magnetization augmentation part 2.0479112 magnetization Broyden mixing: rms(total) = 0.43405E-01 rms(broyden)= 0.43382E-01 rms(prec ) = 0.86969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 2.3674 1.1083 1.1083 1.4679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2853.36586740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99348719 PAW double counting = 5756.90369272 -5695.48731025 entropy T*S EENTRO = 0.01815865 eigenvalues EBANDS = -577.45936483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37412088 eV energy without entropy = -90.39227953 energy(sigma->0) = -90.38017376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.6207550E-02 (-0.4793422E-02) number of electron 50.0000071 magnetization augmentation part 2.0368344 magnetization Broyden mixing: rms(total) = 0.32485E-01 rms(broyden)= 0.32471E-01 rms(prec ) = 0.55230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 2.2678 2.2678 0.9054 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2862.27073878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36385066 PAW double counting = 5791.87461726 -5730.47222137 entropy T*S EENTRO = 0.01763494 eigenvalues EBANDS = -568.90413908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36791333 eV energy without entropy = -90.38554827 energy(sigma->0) = -90.37379164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3552526E-02 (-0.7194758E-03) number of electron 50.0000071 magnetization augmentation part 2.0388773 magnetization Broyden mixing: rms(total) = 0.15133E-01 rms(broyden)= 0.15131E-01 rms(prec ) = 0.33940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 2.6907 1.9435 1.0895 1.0895 1.2263 1.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2863.37428354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31967470 PAW double counting = 5740.62921317 -5679.19477784 entropy T*S EENTRO = 0.01758351 eigenvalues EBANDS = -567.79195889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37146585 eV energy without entropy = -90.38904937 energy(sigma->0) = -90.37732702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3353411E-02 (-0.7542777E-03) number of electron 50.0000071 magnetization augmentation part 2.0434259 magnetization Broyden mixing: rms(total) = 0.13222E-01 rms(broyden)= 0.13211E-01 rms(prec ) = 0.23794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.6461 2.6461 0.9585 1.1411 1.1411 1.0906 1.0906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2865.81852899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38845713 PAW double counting = 5737.74428752 -5676.29567268 entropy T*S EENTRO = 0.01761414 eigenvalues EBANDS = -565.43405942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37481927 eV energy without entropy = -90.39243341 energy(sigma->0) = -90.38069065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2824361E-02 (-0.1569201E-03) number of electron 50.0000071 magnetization augmentation part 2.0424768 magnetization Broyden mixing: rms(total) = 0.81832E-02 rms(broyden)= 0.81821E-02 rms(prec ) = 0.15331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6628 3.3894 2.5062 2.1437 0.9338 1.0900 1.0900 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2866.68232939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36937550 PAW double counting = 5716.14919705 -5654.69661547 entropy T*S EENTRO = 0.01745686 eigenvalues EBANDS = -564.55781121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37764363 eV energy without entropy = -90.39510048 energy(sigma->0) = -90.38346258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3011596E-02 (-0.1346959E-03) number of electron 50.0000071 magnetization augmentation part 2.0410105 magnetization Broyden mixing: rms(total) = 0.57055E-02 rms(broyden)= 0.57026E-02 rms(prec ) = 0.92430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 4.3925 2.4218 2.4218 1.1372 1.1372 1.0616 0.8921 0.9960 0.9960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.20716922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40994916 PAW double counting = 5729.24463912 -5667.79304681 entropy T*S EENTRO = 0.01733763 eigenvalues EBANDS = -563.07544814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38065522 eV energy without entropy = -90.39799285 energy(sigma->0) = -90.38643443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2327371E-02 (-0.3932880E-04) number of electron 50.0000071 magnetization augmentation part 2.0400278 magnetization Broyden mixing: rms(total) = 0.43106E-02 rms(broyden)= 0.43093E-02 rms(prec ) = 0.64415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7830 5.2333 2.6769 2.2946 1.4986 1.0588 1.0588 1.0824 1.0824 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.73834943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42297988 PAW double counting = 5733.88252735 -5672.43400421 entropy T*S EENTRO = 0.01734747 eigenvalues EBANDS = -562.55656668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38298259 eV energy without entropy = -90.40033006 energy(sigma->0) = -90.38876508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1419054E-02 (-0.6075118E-04) number of electron 50.0000071 magnetization augmentation part 2.0417844 magnetization Broyden mixing: rms(total) = 0.30556E-02 rms(broyden)= 0.30520E-02 rms(prec ) = 0.43707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8964 5.9525 3.0251 2.6612 1.8372 1.0320 1.0320 1.1471 1.1471 1.2141 0.9235 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.65622204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40740034 PAW double counting = 5727.93106148 -5666.47832283 entropy T*S EENTRO = 0.01736546 eigenvalues EBANDS = -562.62876709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38440165 eV energy without entropy = -90.40176711 energy(sigma->0) = -90.39019013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.8794950E-03 (-0.1503938E-04) number of electron 50.0000071 magnetization augmentation part 2.0418631 magnetization Broyden mixing: rms(total) = 0.20061E-02 rms(broyden)= 0.20057E-02 rms(prec ) = 0.25547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8788 6.5093 3.1484 2.5243 2.1100 1.0317 1.0317 1.1274 1.1274 1.1860 0.9020 0.9237 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.73234699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40763947 PAW double counting = 5730.29726911 -5668.84477598 entropy T*S EENTRO = 0.01732521 eigenvalues EBANDS = -562.55347499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38528114 eV energy without entropy = -90.40260635 energy(sigma->0) = -90.39105621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1628097E-03 (-0.5152022E-05) number of electron 50.0000071 magnetization augmentation part 2.0416247 magnetization Broyden mixing: rms(total) = 0.99167E-03 rms(broyden)= 0.99094E-03 rms(prec ) = 0.13385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8938 6.7019 3.2956 2.3935 2.3935 1.4902 1.0436 1.0436 1.1574 1.1574 1.0743 1.0743 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.70169142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40576159 PAW double counting = 5730.24540713 -5668.79291820 entropy T*S EENTRO = 0.01732171 eigenvalues EBANDS = -562.58240780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38544395 eV energy without entropy = -90.40276566 energy(sigma->0) = -90.39121785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.1735870E-03 (-0.2852725E-05) number of electron 50.0000071 magnetization augmentation part 2.0413291 magnetization Broyden mixing: rms(total) = 0.32624E-03 rms(broyden)= 0.32533E-03 rms(prec ) = 0.52854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9446 7.3479 4.0694 2.6426 2.3254 1.7087 1.0292 1.0292 1.1214 1.1214 1.0679 1.0679 0.9548 0.8690 0.8690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.70377321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40635058 PAW double counting = 5731.38639469 -5669.93419799 entropy T*S EENTRO = 0.01731288 eigenvalues EBANDS = -562.58078753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38561754 eV energy without entropy = -90.40293042 energy(sigma->0) = -90.39138850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4892706E-04 (-0.4137069E-06) number of electron 50.0000071 magnetization augmentation part 2.0412847 magnetization Broyden mixing: rms(total) = 0.40608E-03 rms(broyden)= 0.40602E-03 rms(prec ) = 0.52745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9339 7.5009 4.1324 2.6270 2.1630 2.0254 1.1042 1.1042 1.1077 1.1077 1.1670 1.1670 0.9861 0.9063 0.9546 0.9546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.70196654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40637449 PAW double counting = 5731.66877086 -5670.21664986 entropy T*S EENTRO = 0.01731183 eigenvalues EBANDS = -562.58259028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38566646 eV energy without entropy = -90.40297829 energy(sigma->0) = -90.39143707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.3490260E-04 (-0.5629010E-06) number of electron 50.0000071 magnetization augmentation part 2.0412262 magnetization Broyden mixing: rms(total) = 0.48162E-03 rms(broyden)= 0.48150E-03 rms(prec ) = 0.60816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9859 7.7616 4.4804 2.6110 2.6110 2.2867 1.7544 1.0471 1.0471 1.1338 1.1338 1.0896 1.0896 0.9726 0.9726 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.70558543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40685751 PAW double counting = 5731.33875573 -5669.88687936 entropy T*S EENTRO = 0.01731643 eigenvalues EBANDS = -562.57924929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38570137 eV energy without entropy = -90.40301779 energy(sigma->0) = -90.39147351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1904605E-04 (-0.4516069E-06) number of electron 50.0000071 magnetization augmentation part 2.0413080 magnetization Broyden mixing: rms(total) = 0.28328E-03 rms(broyden)= 0.28319E-03 rms(prec ) = 0.35424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9515 7.7729 4.6843 2.8040 2.8040 2.1781 1.8052 1.0721 1.0721 1.0710 1.0710 1.1058 1.1058 1.0054 1.0054 0.9032 0.8579 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.68581499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40579760 PAW double counting = 5730.55051895 -5669.09842949 entropy T*S EENTRO = 0.01731804 eigenvalues EBANDS = -562.59819356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38572041 eV energy without entropy = -90.40303846 energy(sigma->0) = -90.39149309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1997658E-05 (-0.3042375E-06) number of electron 50.0000071 magnetization augmentation part 2.0413080 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.38793184 -Hartree energ DENC = -2868.68205751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40556305 PAW double counting = 5730.46193802 -5669.00976174 entropy T*S EENTRO = 0.01731635 eigenvalues EBANDS = -562.60180361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38572241 eV energy without entropy = -90.40303876 energy(sigma->0) = -90.39149453 -------------------------------------------------------------------------------------------------------- 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 -79.6394 2 -79.6552 3 -79.6803 4 -79.6739 5 -93.1169 6 -93.0696 7 -92.9969 8 -92.7439 9 -39.6604 10 -39.6354 11 -39.6052 12 -39.6059 13 -39.5783 14 -39.6829 15 -39.6446 16 -39.6723 17 -39.7686 18 -43.9550 E-fermi : -5.7539 XC(G=0): -2.6507 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2287 2.00000 2 -23.9987 2.00000 3 -23.6548 2.00000 4 -23.3255 2.00000 5 -14.0495 2.00000 6 -13.4170 2.00000 7 -12.5745 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0.157E+02 0.240E+02 0.322E+02 -.742E-03 0.905E-03 0.113E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67836 2.38833 4.79650 -0.036188 0.035204 0.048692 5.38736 4.76729 3.74217 0.001933 0.035445 -0.016700 3.29252 3.73521 6.67695 0.031254 -0.051149 0.012150 2.76329 6.31382 5.99362 0.200530 0.353030 0.024532 3.29559 2.42771 5.68490 0.013914 -0.023689 -0.020780 5.93425 3.33534 4.31934 0.006383 -0.026149 -0.016952 2.63378 5.15870 7.16495 -0.060117 -0.058028 0.073566 5.34123 6.41387 3.75901 -0.035904 -0.029955 -0.021280 3.26297 1.19567 6.52066 0.011894 0.027159 -0.006513 2.13011 2.47888 4.75784 0.000053 0.018121 0.008445 6.61699 2.61191 3.21821 0.026164 -0.011792 -0.010436 6.84273 3.57171 5.48043 -0.022878 0.024396 -0.026161 1.18118 4.96024 7.37830 -0.079664 -0.055567 0.050838 3.35279 5.57561 8.40138 -0.003614 0.007857 -0.008354 3.95063 6.88093 3.50221 0.034508 -0.021510 -0.041091 6.24649 6.94312 2.70207 0.057601 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2.946 0.010 4.201 5 0.671 0.956 0.306 1.933 6 0.671 0.958 0.309 1.937 7 0.674 0.965 0.303 1.942 8 0.687 0.978 0.204 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 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 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.786 User time (sec): 159.874 System time (sec): 0.912 Elapsed time (sec): 160.924 Maximum memory used (kb): 891656. Average memory used (kb): N/A Minor page faults: 181468 Major page faults: 0 Voluntary context switches: 3930