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 02:52:24 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 0.223 0.492- 6 1.64 5 1.65 2 0.575 0.460 0.405- 8 1.64 6 1.65 3 0.323 0.349 0.680- 5 1.64 7 1.65 4 0.375 0.578 0.544- 7 1.63 8 1.64 5 0.331 0.221 0.577- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.607 0.304 0.447- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.302 0.513 0.674- 13 1.49 14 1.49 4 1.63 3 1.65 8 0.509 0.603 0.453- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.328 0.097 0.658- 5 1.48 10 0.217 0.225 0.482- 5 1.49 11 0.662 0.234 0.329- 6 1.48 12 0.703 0.305 0.561- 6 1.49 13 0.156 0.544 0.662- 7 1.49 14 0.360 0.569 0.799- 7 1.49 15 0.329 0.872 0.438- 18 0.75 16 0.468 0.676 0.331- 8 1.48 17 0.608 0.680 0.534- 8 1.49 18 0.285 0.819 0.467- 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) 0.471227460 0.223205760 0.491586590 0.575043720 0.460142020 0.404899410 0.323076950 0.349244590 0.679596550 0.374710490 0.578083630 0.543786440 0.330710380 0.220723520 0.577220030 0.607127640 0.303955130 0.446981960 0.301581780 0.513012260 0.673862980 0.509479950 0.602591310 0.453160940 0.328116150 0.096641790 0.658130670 0.216689620 0.225190940 0.481562860 0.662235450 0.234146660 0.328571960 0.702998260 0.305452220 0.560759950 0.156438690 0.544163990 0.661562020 0.360469840 0.568648750 0.798873620 0.329217230 0.872485590 0.437765230 0.467820130 0.676276700 0.331335250 0.608258590 0.679650830 0.534448370 0.284883860 0.818902280 0.466953050 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) 0.47122746 0.22320576 0.49158659 0.57504372 0.46014202 0.40489941 0.32307695 0.34924459 0.67959655 0.37471049 0.57808363 0.54378644 0.33071038 0.22072352 0.57722003 0.60712764 0.30395513 0.44698196 0.30158178 0.51301226 0.67386298 0.50947995 0.60259131 0.45316094 0.32811615 0.09664179 0.65813067 0.21668962 0.22519094 0.48156286 0.66223545 0.23414666 0.32857196 0.70299826 0.30545222 0.56075995 0.15643869 0.54416399 0.66156202 0.36046984 0.56864875 0.79887362 0.32921723 0.87248559 0.43776523 0.46782013 0.67627670 0.33133525 0.60825859 0.67965083 0.53444837 0.28488386 0.81890228 0.46695305 position of ions in cartesian coordinates (Angst): 4.71227460 2.23205760 4.91586590 5.75043720 4.60142020 4.04899410 3.23076950 3.49244590 6.79596550 3.74710490 5.78083630 5.43786440 3.30710380 2.20723520 5.77220030 6.07127640 3.03955130 4.46981960 3.01581780 5.13012260 6.73862980 5.09479950 6.02591310 4.53160940 3.28116150 0.96641790 6.58130670 2.16689620 2.25190940 4.81562860 6.62235450 2.34146660 3.28571960 7.02998260 3.05452220 5.60759950 1.56438690 5.44163990 6.61562020 3.60469840 5.68648750 7.98873620 3.29217230 8.72485590 4.37765230 4.67820130 6.76276700 3.31335250 6.08258590 6.79650830 5.34448370 2.84883860 8.18902280 4.66953050 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4060 (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) : 0.3750099E+03 (-0.1428180E+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 = 1080.08286197 -Hartree energ DENC = -2871.05469246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12759786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00680185 eigenvalues EBANDS = -266.87746497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.00992225 eV energy without entropy = 375.00312040 energy(sigma->0) = 375.00765496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3715456E+03 (-0.3591125E+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 = 1080.08286197 -Hartree energ DENC = -2871.05469246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12759786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00156114 eigenvalues EBANDS = -638.41779956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.46434695 eV energy without entropy = 3.46278581 energy(sigma->0) = 3.46382657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001655E+03 (-0.9983990E+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 = 1080.08286197 -Hartree energ DENC = -2871.05469246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12759786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01458117 eigenvalues EBANDS = -738.59633166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70116513 eV energy without entropy = -96.71574630 energy(sigma->0) = -96.70602552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4492609E+01 (-0.4481597E+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 = 1080.08286197 -Hartree energ DENC = -2871.05469246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12759786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01876099 eigenvalues EBANDS = -743.09312075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19377440 eV energy without entropy = -101.21253539 energy(sigma->0) = -101.20002806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8821021E-01 (-0.8817899E-01) number of electron 49.9999984 magnetization augmentation part 2.6988841 magnetization Broyden mixing: rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01 rms(prec ) = 0.27734E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -2871.05469246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12759786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01837023 eigenvalues EBANDS = -743.18094020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28198461 eV energy without entropy = -101.30035484 energy(sigma->0) = -101.28810802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) : 0.8647799E+01 (-0.3080309E+01) number of electron 49.9999987 magnetization augmentation part 2.1303919 magnetization Broyden mixing: rms(total) = 0.11883E+01 rms(broyden)= 0.11879E+01 rms(prec ) = 0.13206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 1.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -2972.78610610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.95250632 PAW double counting = 3160.48298876 -3098.87352254 entropy T*S EENTRO = 0.01953283 eigenvalues EBANDS = -638.14759839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63418597 eV energy without entropy = -92.65371880 energy(sigma->0) = -92.64069691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8660674E+00 (-0.1717777E+00) number of electron 49.9999988 magnetization augmentation part 2.0442313 magnetization Broyden mixing: rms(total) = 0.48017E+00 rms(broyden)= 0.48011E+00 rms(prec ) = 0.58380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 1.1169 1.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -2999.29147339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13646527 PAW double counting = 4881.11392757 -4819.63090952 entropy T*S EENTRO = 0.01681815 eigenvalues EBANDS = -612.83095978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76811853 eV energy without entropy = -91.78493668 energy(sigma->0) = -91.77372458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3772014E+00 (-0.5561982E-01) number of electron 49.9999988 magnetization augmentation part 2.0636848 magnetization Broyden mixing: rms(total) = 0.16094E+00 rms(broyden)= 0.16092E+00 rms(prec ) = 0.21959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 2.1915 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3014.85227955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43948246 PAW double counting = 5658.36099615 -5596.88893594 entropy T*S EENTRO = 0.01492182 eigenvalues EBANDS = -598.18311522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39091712 eV energy without entropy = -91.40583893 energy(sigma->0) = -91.39589106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7970814E-01 (-0.1305773E-01) number of electron 49.9999988 magnetization augmentation part 2.0660027 magnetization Broyden mixing: rms(total) = 0.42125E-01 rms(broyden)= 0.42104E-01 rms(prec ) = 0.84901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5840 2.4445 1.1002 1.1002 1.6912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3030.43615797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43207057 PAW double counting = 5959.51113297 -5898.09202563 entropy T*S EENTRO = 0.01478615 eigenvalues EBANDS = -583.45902823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31120897 eV energy without entropy = -91.32599513 energy(sigma->0) = -91.31613769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8203328E-02 (-0.4510961E-02) number of electron 49.9999988 magnetization augmentation part 2.0552868 magnetization Broyden mixing: rms(total) = 0.30274E-01 rms(broyden)= 0.30262E-01 rms(prec ) = 0.52864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6454 2.4816 2.4816 0.9471 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3040.36401582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82628875 PAW double counting = 5976.58504576 -5915.18200509 entropy T*S EENTRO = 0.01518960 eigenvalues EBANDS = -573.90152199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30300564 eV energy without entropy = -91.31819524 energy(sigma->0) = -91.30806884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4445819E-02 (-0.1206472E-02) number of electron 49.9999988 magnetization augmentation part 2.0620297 magnetization Broyden mixing: rms(total) = 0.13340E-01 rms(broyden)= 0.13333E-01 rms(prec ) = 0.29042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6672 2.8154 1.9541 1.9541 0.9513 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3041.58008601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73600704 PAW double counting = 5895.90628292 -5834.45779748 entropy T*S EENTRO = 0.01512852 eigenvalues EBANDS = -572.64499963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30745146 eV energy without entropy = -91.32257999 energy(sigma->0) = -91.31249430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3228286E-02 (-0.3019745E-03) number of electron 49.9999988 magnetization augmentation part 2.0628845 magnetization Broyden mixing: rms(total) = 0.11252E-01 rms(broyden)= 0.11250E-01 rms(prec ) = 0.19309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7525 3.4757 2.5654 1.9526 0.9975 0.9975 1.1396 1.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3044.53917024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83293998 PAW double counting = 5912.82428186 -5851.37168558 entropy T*S EENTRO = 0.01505787 eigenvalues EBANDS = -569.79011680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31067975 eV energy without entropy = -91.32573762 energy(sigma->0) = -91.31569904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3378965E-02 (-0.1056880E-03) number of electron 49.9999988 magnetization augmentation part 2.0611300 magnetization Broyden mixing: rms(total) = 0.47311E-02 rms(broyden)= 0.47295E-02 rms(prec ) = 0.93073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8520 4.4092 2.5579 2.1359 1.3470 0.9399 1.0661 1.1798 1.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3045.94836807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83922974 PAW double counting = 5909.80107919 -5848.34823018 entropy T*S EENTRO = 0.01511940 eigenvalues EBANDS = -568.39090196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31405871 eV energy without entropy = -91.32917811 energy(sigma->0) = -91.31909851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3164490E-02 (-0.8279365E-04) number of electron 49.9999988 magnetization augmentation part 2.0596330 magnetization Broyden mixing: rms(total) = 0.43709E-02 rms(broyden)= 0.43680E-02 rms(prec ) = 0.65546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 5.3882 2.6540 2.3615 1.4657 0.9119 1.1122 1.1122 1.0830 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.79211623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85728672 PAW double counting = 5919.89126978 -5858.44160201 entropy T*S EENTRO = 0.01517734 eigenvalues EBANDS = -567.56525196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31722320 eV energy without entropy = -91.33240055 energy(sigma->0) = -91.32228232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1740844E-02 (-0.2164283E-04) number of electron 49.9999988 magnetization augmentation part 2.0592959 magnetization Broyden mixing: rms(total) = 0.40846E-02 rms(broyden)= 0.40840E-02 rms(prec ) = 0.54574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9956 6.3223 2.9076 2.4208 1.9294 1.1915 1.1915 1.0693 1.0693 0.9273 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.98686448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86104647 PAW double counting = 5921.41604182 -5859.96749771 entropy T*S EENTRO = 0.01513914 eigenvalues EBANDS = -567.37484245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31896405 eV energy without entropy = -91.33410319 energy(sigma->0) = -91.32401043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1161602E-02 (-0.4041353E-04) number of electron 49.9999988 magnetization augmentation part 2.0609179 magnetization Broyden mixing: rms(total) = 0.21555E-02 rms(broyden)= 0.21529E-02 rms(prec ) = 0.29541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 6.8291 3.1820 2.5367 2.0034 1.1547 1.1547 1.2225 0.9459 0.9459 1.0032 1.0032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.77842572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84326279 PAW double counting = 5912.99425441 -5851.54212536 entropy T*S EENTRO = 0.01511331 eigenvalues EBANDS = -567.57021824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32012565 eV energy without entropy = -91.33523896 energy(sigma->0) = -91.32516342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3774131E-03 (-0.8276454E-05) number of electron 49.9999988 magnetization augmentation part 2.0608841 magnetization Broyden mixing: rms(total) = 0.14352E-02 rms(broyden)= 0.14346E-02 rms(prec ) = 0.18327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0176 6.9488 3.5073 2.6546 2.3397 1.7224 1.0554 1.0554 1.0587 1.0587 0.9095 0.9503 0.9503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.80050284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84419832 PAW double counting = 5913.81146133 -5852.36003327 entropy T*S EENTRO = 0.01513880 eigenvalues EBANDS = -567.54877856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32050306 eV energy without entropy = -91.33564186 energy(sigma->0) = -91.32554933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2630604E-03 (-0.4621947E-05) number of electron 49.9999988 magnetization augmentation part 2.0606399 magnetization Broyden mixing: rms(total) = 0.10094E-02 rms(broyden)= 0.10092E-02 rms(prec ) = 0.12313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0452 7.3549 4.2043 2.6818 2.4215 1.8297 1.1667 1.1667 1.0728 1.0728 0.9185 0.8726 0.9129 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.78084465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84347593 PAW double counting = 5913.94158247 -5852.49036191 entropy T*S EENTRO = 0.01514029 eigenvalues EBANDS = -567.56777142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32076612 eV energy without entropy = -91.33590642 energy(sigma->0) = -91.32581289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4787119E-04 (-0.6962722E-06) number of electron 49.9999988 magnetization augmentation part 2.0604926 magnetization Broyden mixing: rms(total) = 0.45967E-03 rms(broyden)= 0.45950E-03 rms(prec ) = 0.59414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0268 7.6052 4.2887 2.6986 2.4525 1.7814 1.0083 1.0083 1.1730 1.1730 1.2711 1.0183 0.9438 0.9766 0.9766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.78872551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84422857 PAW double counting = 5914.80147950 -5853.35059525 entropy T*S EENTRO = 0.01513582 eigenvalues EBANDS = -567.56035028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32081400 eV energy without entropy = -91.33594981 energy(sigma->0) = -91.32585927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.3598625E-04 (-0.9479762E-06) number of electron 49.9999988 magnetization augmentation part 2.0605587 magnetization Broyden mixing: rms(total) = 0.27289E-03 rms(broyden)= 0.27245E-03 rms(prec ) = 0.36056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0103 7.8383 4.5240 2.5912 2.5912 1.8541 1.8541 0.9803 0.9803 1.1389 1.1389 1.0278 1.0278 0.8715 0.8715 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.77793967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84374011 PAW double counting = 5914.92300788 -5853.47201376 entropy T*S EENTRO = 0.01512991 eigenvalues EBANDS = -567.57078761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32084998 eV energy without entropy = -91.33597989 energy(sigma->0) = -91.32589329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1325091E-04 (-0.2597746E-06) number of electron 49.9999988 magnetization augmentation part 2.0605345 magnetization Broyden mixing: rms(total) = 0.27190E-03 rms(broyden)= 0.27186E-03 rms(prec ) = 0.34659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9774 7.9088 4.6460 2.7556 2.5111 1.9046 1.9046 1.0248 1.0248 1.1399 1.1399 0.9257 0.9257 1.0103 1.0103 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.78486624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84421020 PAW double counting = 5915.33109059 -5853.88027266 entropy T*S EENTRO = 0.01513137 eigenvalues EBANDS = -567.56416966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32086323 eV energy without entropy = -91.33599461 energy(sigma->0) = -91.32590702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.4857446E-05 (-0.9370327E-07) number of electron 49.9999988 magnetization augmentation part 2.0605345 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.08286197 -Hartree energ DENC = -3046.78733541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84433112 PAW double counting = 5915.46321736 -5854.01247521 entropy T*S EENTRO = 0.01513310 eigenvalues EBANDS = -567.56175222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32086809 eV energy without entropy = -91.33600119 energy(sigma->0) = -91.32591246 -------------------------------------------------------------------------------------------------------- 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 -79.6975 2 -79.7326 3 -79.7223 4 -79.8266 5 -93.1376 6 -93.1513 7 -93.1584 8 -93.1653 9 -39.6968 10 -39.6705 11 -39.7099 12 -39.6513 13 -39.6678 14 -39.6770 15 -40.3762 16 -39.6565 17 -39.6829 18 -40.3938 E-fermi : -5.7318 XC(G=0): -2.5931 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3615 2.00000 2 -23.8437 2.00000 3 -23.8085 2.00000 4 -23.2755 2.00000 5 -14.3055 2.00000 6 -13.1638 2.00000 7 -12.9819 2.00000 8 -11.0927 2.00000 9 -10.2872 2.00000 10 -9.6865 2.00000 11 -9.5051 2.00000 12 -9.2099 2.00000 13 -9.1563 2.00000 14 -8.9442 2.00000 15 -8.7918 2.00000 16 -8.5202 2.00000 17 -8.1072 2.00000 18 -7.6861 2.00000 19 -7.6825 2.00000 20 -7.2046 2.00000 21 -6.9695 2.00000 22 -6.8970 2.00000 23 -6.2129 2.00350 24 -6.1775 2.00713 25 -5.8944 1.98664 26 0.1747 0.00000 27 0.3831 0.00000 28 0.4917 0.00000 29 0.5659 0.00000 30 0.7830 0.00000 31 1.2977 0.00000 32 1.4079 0.00000 33 1.5031 0.00000 34 1.5768 0.00000 35 1.7318 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3620 2.00000 2 -23.8442 2.00000 3 -23.8090 2.00000 4 -23.2760 2.00000 5 -14.3057 2.00000 6 -13.1643 2.00000 7 -12.9820 2.00000 8 -11.0933 2.00000 9 -10.2855 2.00000 10 -9.6886 2.00000 11 -9.5050 2.00000 12 -9.2103 2.00000 13 -9.1577 2.00000 14 -8.9447 2.00000 15 -8.7919 2.00000 16 -8.5207 2.00000 17 -8.1080 2.00000 18 -7.6874 2.00000 19 -7.6829 2.00000 20 -7.2056 2.00000 21 -6.9702 2.00000 22 -6.8979 2.00000 23 -6.2121 2.00355 24 -6.1759 2.00735 25 -5.9011 2.00203 26 0.2776 0.00000 27 0.3602 0.00000 28 0.5557 0.00000 29 0.6656 0.00000 30 0.7573 0.00000 31 0.9852 0.00000 32 1.3576 0.00000 33 1.5487 0.00000 34 1.6400 0.00000 35 1.7026 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.325E+02 0.183E+03 0.637E+02 0.333E+02 -.199E+03 -.717E+02 -.845E+00 0.155E+02 0.800E+01 0.915E-04 -.164E-03 0.527E-04 -.138E+03 -.466E+02 0.159E+03 0.145E+03 0.486E+02 -.176E+03 -.658E+01 -.224E+01 0.180E+02 0.175E-03 0.229E-03 -.589E-03 0.799E+02 0.640E+02 -.196E+03 -.771E+02 -.703E+02 0.217E+03 -.282E+01 0.652E+01 -.211E+02 0.732E-05 -.468E-04 0.817E-03 0.887E+02 -.150E+03 0.153E+02 -.101E+03 0.158E+03 -.240E+02 0.120E+02 -.856E+01 0.847E+01 0.102E-03 0.197E-03 0.145E-03 0.117E+03 0.140E+03 -.824E+01 -.119E+03 -.142E+03 0.807E+01 0.278E+01 0.216E+01 0.766E-01 -.285E-03 0.307E-03 0.610E-03 -.165E+03 0.809E+02 0.379E+02 0.168E+03 -.825E+02 -.376E+02 -.350E+01 0.161E+01 -.258E+00 0.145E-03 0.667E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3208680898 eV energy without entropy= -91.3360011944 energy(sigma->0) = -91.32591246 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.215 2 1.236 2.972 0.005 4.213 3 1.239 2.965 0.005 4.209 4 1.235 2.984 0.005 4.224 5 0.673 0.957 0.305 1.935 6 0.672 0.955 0.305 1.931 7 0.673 0.960 0.309 1.943 8 0.673 0.957 0.307 1.937 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 0.152 0.001 0.000 0.153 14 0.152 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 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.73 1.25 26.15 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.024 User time (sec): 158.224 System time (sec): 0.800 Elapsed time (sec): 159.175 Maximum memory used (kb): 888636. Average memory used (kb): N/A Minor page faults: 161926 Major page faults: 0 Voluntary context switches: 3843