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 05:01:35 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 0.471 0.228 0.493- 5 1.64 6 1.64 2 0.589 0.458 0.412- 8 1.64 6 1.64 3 0.314 0.348 0.680- 5 1.65 7 1.65 4 0.377 0.569 0.539- 7 1.64 8 1.64 5 0.330 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.301 0.512 0.672- 14 1.48 13 1.48 4 1.64 3 1.65 8 0.512 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.331 0.097 0.659- 5 1.48 10 0.218 0.222 0.478- 5 1.49 11 0.663 0.231 0.329- 6 1.48 12 0.708 0.291 0.563- 6 1.49 13 0.157 0.550 0.662- 7 1.48 14 0.363 0.568 0.795- 7 1.48 15 0.315 0.896 0.468- 18 0.75 16 0.470 0.664 0.324- 8 1.48 17 0.605 0.684 0.528- 8 1.49 18 0.272 0.837 0.453- 15 0.75 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) 0.470973540 0.227859310 0.493230770 0.589185050 0.458033990 0.411946510 0.313934320 0.347930370 0.679993710 0.377154580 0.568872830 0.538892750 0.329968470 0.220639980 0.576715150 0.611977240 0.299797590 0.450006500 0.300668060 0.511961660 0.672224020 0.512399530 0.598034040 0.450022330 0.330783330 0.097320840 0.658922120 0.218312280 0.221697700 0.478186920 0.663309310 0.230985240 0.329013070 0.708064450 0.290840630 0.563492140 0.157458500 0.549513730 0.661625600 0.363260750 0.567805730 0.794599540 0.315242790 0.896475150 0.467598970 0.469875750 0.663755730 0.324103920 0.605428930 0.684244810 0.527631630 0.272089390 0.836748560 0.452852150 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) 0.47097354 0.22785931 0.49323077 0.58918505 0.45803399 0.41194651 0.31393432 0.34793037 0.67999371 0.37715458 0.56887283 0.53889275 0.32996847 0.22063998 0.57671515 0.61197724 0.29979759 0.45000650 0.30066806 0.51196166 0.67222402 0.51239953 0.59803404 0.45002233 0.33078333 0.09732084 0.65892212 0.21831228 0.22169770 0.47818692 0.66330931 0.23098524 0.32901307 0.70806445 0.29084063 0.56349214 0.15745850 0.54951373 0.66162560 0.36326075 0.56780573 0.79459954 0.31524279 0.89647515 0.46759897 0.46987575 0.66375573 0.32410392 0.60542893 0.68424481 0.52763163 0.27208939 0.83674856 0.45285215 position of ions in cartesian coordinates (Angst): 4.70973540 2.27859310 4.93230770 5.89185050 4.58033990 4.11946510 3.13934320 3.47930370 6.79993710 3.77154580 5.68872830 5.38892750 3.29968470 2.20639980 5.76715150 6.11977240 2.99797590 4.50006500 3.00668060 5.11961660 6.72224020 5.12399530 5.98034040 4.50022330 3.30783330 0.97320840 6.58922120 2.18312280 2.21697700 4.78186920 6.63309310 2.30985240 3.29013070 7.08064450 2.90840630 5.63492140 1.57458500 5.49513730 6.61625600 3.63260750 5.67805730 7.94599540 3.15242790 8.96475150 4.67598970 4.69875750 6.63755730 3.24103920 6.05428930 6.84244810 5.27631630 2.72089390 8.36748560 4.52852150 -------------------------------------------------------------------------------------------------------- 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 1349 Maximum index for augmentation-charges 4054 (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) : 0.3742449E+03 (-0.1428319E+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 = 1072.64334680 -Hartree energ DENC = -2863.50357940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08776565 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00840108 eigenvalues EBANDS = -267.71583124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.24492088 eV energy without entropy = 374.23651979 energy(sigma->0) = 374.24212052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3706654E+03 (-0.3584704E+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 = 1072.64334680 -Hartree energ DENC = -2863.50357940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08776565 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00164728 eigenvalues EBANDS = -638.37445255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.57954577 eV energy without entropy = 3.57789848 energy(sigma->0) = 3.57899667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1002449E+03 (-0.9993947E+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 = 1072.64334680 -Hartree energ DENC = -2863.50357940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08776565 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01432698 eigenvalues EBANDS = -738.63203533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.66535732 eV energy without entropy = -96.67968430 energy(sigma->0) = -96.67013298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4596989E+01 (-0.4584945E+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 = 1072.64334680 -Hartree energ DENC = -2863.50357940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08776565 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01766245 eigenvalues EBANDS = -743.23235943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26234595 eV energy without entropy = -101.28000839 energy(sigma->0) = -101.26823343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9114363E-01 (-0.9108659E-01) number of electron 50.0000131 magnetization augmentation part 2.7024493 magnetization Broyden mixing: rms(total) = 0.22746E+01 rms(broyden)= 0.22738E+01 rms(prec ) = 0.27776E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -2863.50357940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08776565 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01735011 eigenvalues EBANDS = -743.32319072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35348958 eV energy without entropy = -101.37083969 energy(sigma->0) = -101.35927295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8689272E+01 (-0.3090533E+01) number of electron 50.0000112 magnetization augmentation part 2.1344874 magnetization Broyden mixing: rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01 rms(prec ) = 0.13231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 1.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -2965.50121631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93655905 PAW double counting = 3162.90338601 -3101.30060620 entropy T*S EENTRO = 0.02034436 eigenvalues EBANDS = -638.00118215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66421725 eV energy without entropy = -92.68456161 energy(sigma->0) = -92.67099870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8745267E+00 (-0.1729862E+00) number of electron 50.0000110 magnetization augmentation part 2.0482088 magnetization Broyden mixing: rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00 rms(prec ) = 0.58294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 1.1162 1.4446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -2992.11236979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13670603 PAW double counting = 4889.62728731 -4828.15486396 entropy T*S EENTRO = 0.01724749 eigenvalues EBANDS = -612.58219563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78969056 eV energy without entropy = -91.80693805 energy(sigma->0) = -91.79543972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3756571E+00 (-0.5482300E-01) number of electron 50.0000111 magnetization augmentation part 2.0671238 magnetization Broyden mixing: rms(total) = 0.16115E+00 rms(broyden)= 0.16114E+00 rms(prec ) = 0.21954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1919 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3007.72092359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44551740 PAW double counting = 5666.61438224 -5605.15509169 entropy T*S EENTRO = 0.01500384 eigenvalues EBANDS = -597.89141967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41403347 eV energy without entropy = -91.42903731 energy(sigma->0) = -91.41903475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7955067E-01 (-0.1301866E-01) number of electron 50.0000111 magnetization augmentation part 2.0695449 magnetization Broyden mixing: rms(total) = 0.42009E-01 rms(broyden)= 0.41989E-01 rms(prec ) = 0.84295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 2.4325 1.0996 1.0996 1.6728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3023.29829764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44148332 PAW double counting = 5965.54820418 -5904.14233119 entropy T*S EENTRO = 0.01489541 eigenvalues EBANDS = -583.17693488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33448280 eV energy without entropy = -91.34937822 energy(sigma->0) = -91.33944794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8068710E-02 (-0.4382432E-02) number of electron 50.0000111 magnetization augmentation part 2.0589403 magnetization Broyden mixing: rms(total) = 0.29996E-01 rms(broyden)= 0.29984E-01 rms(prec ) = 0.52419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6582 2.5022 2.5022 0.9532 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3033.09842569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83033717 PAW double counting = 5980.65343187 -5919.26303809 entropy T*S EENTRO = 0.01537082 eigenvalues EBANDS = -573.74258816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32641409 eV energy without entropy = -91.34178491 energy(sigma->0) = -91.33153770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4744182E-02 (-0.1291454E-02) number of electron 50.0000111 magnetization augmentation part 2.0660598 magnetization Broyden mixing: rms(total) = 0.14356E-01 rms(broyden)= 0.14348E-01 rms(prec ) = 0.29219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6640 2.8043 1.9531 1.9531 0.9499 1.1618 1.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3034.34145074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73735222 PAW double counting = 5898.39540369 -5836.95813602 entropy T*S EENTRO = 0.01533043 eigenvalues EBANDS = -572.45815586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33115828 eV energy without entropy = -91.34648871 energy(sigma->0) = -91.33626842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3009727E-02 (-0.2757508E-03) number of electron 50.0000111 magnetization augmentation part 2.0661295 magnetization Broyden mixing: rms(total) = 0.10128E-01 rms(broyden)= 0.10127E-01 rms(prec ) = 0.18436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7692 3.5352 2.4513 2.1558 1.1574 1.1574 0.9568 0.9709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3037.25782531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84128992 PAW double counting = 5920.68654446 -5859.24794845 entropy T*S EENTRO = 0.01531708 eigenvalues EBANDS = -569.65004370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33416800 eV energy without entropy = -91.34948508 energy(sigma->0) = -91.33927370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3324266E-02 (-0.1436298E-03) number of electron 50.0000111 magnetization augmentation part 2.0640619 magnetization Broyden mixing: rms(total) = 0.44793E-02 rms(broyden)= 0.44765E-02 rms(prec ) = 0.89985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8089 3.9228 2.3285 2.3285 0.9431 1.4063 1.1561 1.1931 1.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3038.86786062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85749268 PAW double counting = 5918.71153441 -5857.27288459 entropy T*S EENTRO = 0.01538124 eigenvalues EBANDS = -568.05965339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33749227 eV energy without entropy = -91.35287351 energy(sigma->0) = -91.34261935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 746 total energy-change (2. order) :-0.3618932E-02 (-0.1019528E-03) number of electron 50.0000111 magnetization augmentation part 2.0646535 magnetization Broyden mixing: rms(total) = 0.44118E-02 rms(broyden)= 0.44093E-02 rms(prec ) = 0.66410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8670 5.2412 2.6164 2.3040 1.4904 0.9169 1.0831 1.0831 1.0338 1.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.32305334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85130030 PAW double counting = 5920.81001384 -5859.37124390 entropy T*S EENTRO = 0.01542688 eigenvalues EBANDS = -567.60205298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34111120 eV energy without entropy = -91.35653809 energy(sigma->0) = -91.34625350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.7787273E-03 (-0.2383680E-04) number of electron 50.0000111 magnetization augmentation part 2.0636426 magnetization Broyden mixing: rms(total) = 0.34398E-02 rms(broyden)= 0.34389E-02 rms(prec ) = 0.50136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8574 5.7224 2.7276 2.1169 1.9474 1.1379 1.1379 0.9407 0.9407 0.9513 0.9513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.56983530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86081434 PAW double counting = 5924.81413031 -5863.37803538 entropy T*S EENTRO = 0.01542405 eigenvalues EBANDS = -567.36288595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34188993 eV energy without entropy = -91.35731398 energy(sigma->0) = -91.34703128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.9975083E-03 (-0.2375862E-04) number of electron 50.0000111 magnetization augmentation part 2.0640186 magnetization Broyden mixing: rms(total) = 0.12451E-02 rms(broyden)= 0.12426E-02 rms(prec ) = 0.23782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9739 6.7666 3.0998 2.5300 1.9597 1.1626 1.1626 1.1692 0.9610 0.9610 0.9700 0.9700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.51549814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85265286 PAW double counting = 5920.87866508 -5859.44092204 entropy T*S EENTRO = 0.01540062 eigenvalues EBANDS = -567.41168383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34288744 eV energy without entropy = -91.35828806 energy(sigma->0) = -91.34802098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8328527E-03 (-0.8267473E-05) number of electron 50.0000111 magnetization augmentation part 2.0642059 magnetization Broyden mixing: rms(total) = 0.13408E-02 rms(broyden)= 0.13406E-02 rms(prec ) = 0.18120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0219 7.0236 3.5642 2.5357 2.2090 1.8199 1.1477 1.1477 0.9663 0.9663 0.9249 0.9789 0.9789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.50773811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85116462 PAW double counting = 5921.28015987 -5859.84205824 entropy T*S EENTRO = 0.01539288 eigenvalues EBANDS = -567.41913930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34372029 eV energy without entropy = -91.35911317 energy(sigma->0) = -91.34885125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3102987E-03 (-0.3910236E-05) number of electron 50.0000111 magnetization augmentation part 2.0643702 magnetization Broyden mixing: rms(total) = 0.95098E-03 rms(broyden)= 0.95071E-03 rms(prec ) = 0.12068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0461 7.2684 4.0534 2.5517 2.5517 1.7879 1.0013 1.0013 1.1754 1.1754 1.0900 1.0900 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.44379200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84767621 PAW double counting = 5919.52418593 -5858.08534869 entropy T*S EENTRO = 0.01539857 eigenvalues EBANDS = -567.48064861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34403059 eV energy without entropy = -91.35942916 energy(sigma->0) = -91.34916345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.8879421E-04 (-0.2741959E-05) number of electron 50.0000111 magnetization augmentation part 2.0640928 magnetization Broyden mixing: rms(total) = 0.60258E-03 rms(broyden)= 0.60184E-03 rms(prec ) = 0.77485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0416 7.6184 4.4359 2.6818 2.4780 1.6547 1.6547 1.0052 1.0052 1.1734 1.1734 0.9920 0.9920 0.8899 0.8271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.46910117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84918368 PAW double counting = 5920.48046045 -5859.04237861 entropy T*S EENTRO = 0.01540606 eigenvalues EBANDS = -567.45618779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34411938 eV energy without entropy = -91.35952544 energy(sigma->0) = -91.34925474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.2527929E-04 (-0.3698690E-06) number of electron 50.0000111 magnetization augmentation part 2.0640612 magnetization Broyden mixing: rms(total) = 0.43218E-03 rms(broyden)= 0.43214E-03 rms(prec ) = 0.54891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0133 7.7501 4.6063 2.6558 2.5989 1.9148 1.0482 1.0482 1.3913 1.1535 1.1535 1.0410 1.0410 0.9306 0.9330 0.9330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.47436907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84959624 PAW double counting = 5920.84716221 -5859.40911382 entropy T*S EENTRO = 0.01540280 eigenvalues EBANDS = -567.45132103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34414466 eV energy without entropy = -91.35954746 energy(sigma->0) = -91.34927893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1269375E-04 (-0.3383439E-06) number of electron 50.0000111 magnetization augmentation part 2.0640675 magnetization Broyden mixing: rms(total) = 0.15578E-03 rms(broyden)= 0.15544E-03 rms(prec ) = 0.20384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0120 7.8813 4.7476 2.8273 2.5010 1.9393 1.0434 1.0434 1.5365 1.3354 1.3354 1.1614 1.1614 0.9545 0.9545 0.8846 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.47181607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84960507 PAW double counting = 5920.77393819 -5859.33586320 entropy T*S EENTRO = 0.01540096 eigenvalues EBANDS = -567.45392030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34415736 eV energy without entropy = -91.35955832 energy(sigma->0) = -91.34929101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.7681541E-05 (-0.1402980E-06) number of electron 50.0000111 magnetization augmentation part 2.0640675 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.64334680 -Hartree energ DENC = -3039.46919698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84947539 PAW double counting = 5920.62848440 -5859.19037939 entropy T*S EENTRO = 0.01540023 eigenvalues EBANDS = -567.45644670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34416504 eV energy without entropy = -91.35956527 energy(sigma->0) = -91.34929845 -------------------------------------------------------------------------------------------------------- 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 -79.7254 2 -79.7222 3 -79.7058 4 -79.7815 5 -93.1395 6 -93.1519 7 -93.1572 8 -93.1643 9 -39.6989 10 -39.6589 11 -39.6803 12 -39.6458 13 -39.7048 14 -39.7155 15 -40.4457 16 -39.6809 17 -39.6835 18 -40.4486 E-fermi : -5.7176 XC(G=0): -2.6017 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3425 2.00000 2 -23.8159 2.00000 3 -23.8047 2.00000 4 -23.2643 2.00000 5 -14.3188 2.00000 6 -13.1858 2.00000 7 -12.9916 2.00000 8 -11.1044 2.00000 9 -10.2761 2.00000 10 -9.6217 2.00000 11 -9.3951 2.00000 12 -9.1962 2.00000 13 -9.1605 2.00000 14 -9.0826 2.00000 15 -8.7823 2.00000 16 -8.5820 2.00000 17 -8.1571 2.00000 18 -7.6741 2.00000 19 -7.5859 2.00000 20 -7.2356 2.00000 21 -7.0106 2.00000 22 -6.8950 2.00000 23 -6.1864 2.00452 24 -6.1642 2.00702 25 -5.8798 1.98568 26 0.1733 0.00000 27 0.4037 0.00000 28 0.5168 0.00000 29 0.5630 0.00000 30 0.7307 0.00000 31 1.2989 0.00000 32 1.3862 0.00000 33 1.4946 0.00000 34 1.6350 0.00000 35 1.6630 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3430 2.00000 2 -23.8163 2.00000 3 -23.8051 2.00000 4 -23.2648 2.00000 5 -14.3190 2.00000 6 -13.1862 2.00000 7 -12.9919 2.00000 8 -11.1049 2.00000 9 -10.2744 2.00000 10 -9.6241 2.00000 11 -9.3948 2.00000 12 -9.1977 2.00000 13 -9.1609 2.00000 14 -9.0829 2.00000 15 -8.7825 2.00000 16 -8.5823 2.00000 17 -8.1579 2.00000 18 -7.6755 2.00000 19 -7.5862 2.00000 20 -7.2364 2.00000 21 -7.0112 2.00000 22 -6.8959 2.00000 23 -6.1880 2.00437 24 -6.1616 2.00737 25 -5.8859 1.99980 26 0.2933 0.00000 27 0.3654 0.00000 28 0.5154 0.00000 29 0.7036 0.00000 30 0.7208 0.00000 31 1.0061 0.00000 32 1.3559 0.00000 33 1.5831 0.00000 34 1.6782 0.00000 35 1.6799 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -91.3441650372 eV energy without entropy= -91.3595652681 energy(sigma->0) = -91.34929845 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.981 0.004 4.219 2 1.236 2.975 0.005 4.216 3 1.239 2.966 0.005 4.211 4 1.234 2.980 0.005 4.218 5 0.673 0.957 0.307 1.937 6 0.671 0.955 0.308 1.934 7 0.674 0.960 0.307 1.940 8 0.672 0.956 0.307 1.935 9 0.153 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 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 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): 158.014 User time (sec): 157.202 System time (sec): 0.812 Elapsed time (sec): 158.159 Maximum memory used (kb): 890780. Average memory used (kb): N/A Minor page faults: 127873 Major page faults: 0 Voluntary context switches: 2769