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 02:07:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.225 0.491- 5 1.64 6 1.65 2 0.569 0.465 0.407- 8 1.63 6 1.64 3 0.323 0.353 0.679- 7 1.65 5 1.65 4 0.366 0.579 0.537- 7 1.64 8 1.66 5 0.331 0.222 0.578- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.604 0.310 0.447- 11 1.47 12 1.49 2 1.64 1 1.65 7 0.298 0.515 0.672- 13 1.48 14 1.49 4 1.64 3 1.65 8 0.504 0.609 0.450- 16 1.49 17 1.50 2 1.63 4 1.66 9 0.329 0.099 0.662- 5 1.49 10 0.214 0.226 0.484- 5 1.50 11 0.658 0.246 0.326- 6 1.47 12 0.700 0.315 0.560- 6 1.49 13 0.152 0.542 0.664- 7 1.48 14 0.358 0.574 0.795- 7 1.49 15 0.348 0.834 0.437- 18 0.75 16 0.476 0.679 0.322- 8 1.49 17 0.598 0.691 0.534- 8 1.50 18 0.313 0.788 0.485- 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) 0.469988710 0.225347750 0.490862720 0.568544940 0.464907740 0.406831580 0.322678010 0.352759650 0.679116130 0.366335110 0.579015250 0.537347290 0.330757380 0.222331870 0.578144950 0.604089720 0.310047470 0.447180330 0.297562710 0.515225030 0.672352540 0.504126860 0.608782560 0.450150950 0.328804490 0.099164620 0.661878690 0.214367420 0.225709410 0.484093960 0.657515500 0.246067780 0.325502480 0.700478070 0.315157140 0.560327300 0.151860200 0.541856120 0.664085700 0.358168950 0.574160160 0.794644840 0.348492860 0.833637460 0.437480550 0.475735890 0.679305600 0.321525160 0.597634640 0.690564050 0.534154530 0.312944650 0.788478270 0.485378230 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) 0.46998871 0.22534775 0.49086272 0.56854494 0.46490774 0.40683158 0.32267801 0.35275965 0.67911613 0.36633511 0.57901525 0.53734729 0.33075738 0.22233187 0.57814495 0.60408972 0.31004747 0.44718033 0.29756271 0.51522503 0.67235254 0.50412686 0.60878256 0.45015095 0.32880449 0.09916462 0.66187869 0.21436742 0.22570941 0.48409396 0.65751550 0.24606778 0.32550248 0.70047807 0.31515714 0.56032730 0.15186020 0.54185612 0.66408570 0.35816895 0.57416016 0.79464484 0.34849286 0.83363746 0.43748055 0.47573589 0.67930560 0.32152516 0.59763464 0.69056405 0.53415453 0.31294465 0.78847827 0.48537823 position of ions in cartesian coordinates (Angst): 4.69988710 2.25347750 4.90862720 5.68544940 4.64907740 4.06831580 3.22678010 3.52759650 6.79116130 3.66335110 5.79015250 5.37347290 3.30757380 2.22331870 5.78144950 6.04089720 3.10047470 4.47180330 2.97562710 5.15225030 6.72352540 5.04126860 6.08782560 4.50150950 3.28804490 0.99164620 6.61878690 2.14367420 2.25709410 4.84093960 6.57515500 2.46067780 3.25502480 7.00478070 3.15157140 5.60327300 1.51860200 5.41856120 6.64085700 3.58168950 5.74160160 7.94644840 3.48492860 8.33637460 4.37480550 4.75735890 6.79305600 3.21525160 5.97634640 6.90564050 5.34154530 3.12944650 7.88478270 4.85378230 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4067 (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) : 0.3762865E+03 (-0.1427777E+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 = 1104.19754523 -Hartree energ DENC = -2895.24063539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26471139 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00606533 eigenvalues EBANDS = -265.65389579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.28647809 eV energy without entropy = 376.29254343 energy(sigma->0) = 376.28849987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3722203E+03 (-0.3586249E+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 = 1104.19754523 -Hartree energ DENC = -2895.24063539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26471139 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00480721 eigenvalues EBANDS = -637.88507606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.06617037 eV energy without entropy = 4.06136316 energy(sigma->0) = 4.06456797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1003463E+03 (-0.1000118E+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 = 1104.19754523 -Hartree energ DENC = -2895.24063539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26471139 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01539246 eigenvalues EBANDS = -738.24195448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.28012281 eV energy without entropy = -96.29551527 energy(sigma->0) = -96.28525363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4714314E+01 (-0.4702314E+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 = 1104.19754523 -Hartree energ DENC = -2895.24063539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26471139 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01973908 eigenvalues EBANDS = -742.96061542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.99443713 eV energy without entropy = -101.01417620 energy(sigma->0) = -101.00101682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9511352E-01 (-0.9506778E-01) number of electron 49.9999989 magnetization augmentation part 2.6983714 magnetization Broyden mixing: rms(total) = 0.22650E+01 rms(broyden)= 0.22641E+01 rms(prec ) = 0.27670E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -2895.24063539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26471139 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01937965 eigenvalues EBANDS = -743.05536951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08955065 eV energy without entropy = -101.10893030 energy(sigma->0) = -101.09601053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8607317E+01 (-0.3068102E+01) number of electron 49.9999989 magnetization augmentation part 2.1322979 magnetization Broyden mixing: rms(total) = 0.11863E+01 rms(broyden)= 0.11860E+01 rms(prec ) = 0.13184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 1.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -2996.97823894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.04341892 PAW double counting = 3150.98178292 -3089.36675366 entropy T*S EENTRO = 0.02134889 eigenvalues EBANDS = -638.01648807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.48223351 eV energy without entropy = -92.50358239 energy(sigma->0) = -92.48934980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8596248E+00 (-0.1674343E+00) number of electron 49.9999990 magnetization augmentation part 2.0447277 magnetization Broyden mixing: rms(total) = 0.48047E+00 rms(broyden)= 0.48041E+00 rms(prec ) = 0.58502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1153 1.4371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3023.60702958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20557561 PAW double counting = 4862.57437076 -4801.08686375 entropy T*S EENTRO = 0.01834602 eigenvalues EBANDS = -612.55970415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62260867 eV energy without entropy = -91.64095468 energy(sigma->0) = -91.62872400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3787899E+00 (-0.5564196E-01) number of electron 49.9999990 magnetization augmentation part 2.0640234 magnetization Broyden mixing: rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00 rms(prec ) = 0.22298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.1867 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3039.29059332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49363618 PAW double counting = 5622.31310053 -5560.83455219 entropy T*S EENTRO = 0.01604012 eigenvalues EBANDS = -597.77414651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24381876 eV energy without entropy = -91.25985888 energy(sigma->0) = -91.24916547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8348678E-01 (-0.1310506E-01) number of electron 49.9999990 magnetization augmentation part 2.0659896 magnetization Broyden mixing: rms(total) = 0.42545E-01 rms(broyden)= 0.42524E-01 rms(prec ) = 0.86199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5955 2.4724 1.0955 1.0955 1.7187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3055.17175528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49032911 PAW double counting = 5920.61311041 -5859.18797394 entropy T*S EENTRO = 0.01590686 eigenvalues EBANDS = -582.75264557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16033198 eV energy without entropy = -91.17623884 energy(sigma->0) = -91.16563427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9462074E-02 (-0.4732615E-02) number of electron 49.9999990 magnetization augmentation part 2.0554077 magnetization Broyden mixing: rms(total) = 0.30809E-01 rms(broyden)= 0.30797E-01 rms(prec ) = 0.53380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6485 2.4903 2.4903 0.9492 1.1564 1.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3065.52757287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89877478 PAW double counting = 5935.22399695 -5873.81368549 entropy T*S EENTRO = 0.01626490 eigenvalues EBANDS = -572.78134460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15086991 eV energy without entropy = -91.16713481 energy(sigma->0) = -91.15629154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5080400E-02 (-0.1435423E-02) number of electron 49.9999990 magnetization augmentation part 2.0633561 magnetization Broyden mixing: rms(total) = 0.16032E-01 rms(broyden)= 0.16023E-01 rms(prec ) = 0.30626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6618 2.8095 2.1874 1.7643 0.9309 1.1394 1.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3066.54613623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78533201 PAW double counting = 5843.16307923 -5781.70270527 entropy T*S EENTRO = 0.01618514 eigenvalues EBANDS = -571.70440160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15595031 eV energy without entropy = -91.17213545 energy(sigma->0) = -91.16134535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2670039E-02 (-0.3064910E-03) number of electron 49.9999990 magnetization augmentation part 2.0644294 magnetization Broyden mixing: rms(total) = 0.14446E-01 rms(broyden)= 0.14445E-01 rms(prec ) = 0.22319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7969 3.6641 2.6561 1.8854 0.9749 1.0916 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3069.35626585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87629253 PAW double counting = 5861.88547274 -5800.42142725 entropy T*S EENTRO = 0.01618388 eigenvalues EBANDS = -568.99157282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15862035 eV energy without entropy = -91.17480423 energy(sigma->0) = -91.16401497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4048886E-02 (-0.3405435E-03) number of electron 49.9999990 magnetization augmentation part 2.0594239 magnetization Broyden mixing: rms(total) = 0.62334E-02 rms(broyden)= 0.62249E-02 rms(prec ) = 0.10115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8226 4.3248 2.4573 2.3374 1.2188 1.0094 1.0094 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.33035576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91519393 PAW double counting = 5874.06581407 -5812.60857805 entropy T*S EENTRO = 0.01623938 eigenvalues EBANDS = -567.05367924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16266923 eV energy without entropy = -91.17890862 energy(sigma->0) = -91.16808236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2420850E-02 (-0.4954554E-04) number of electron 49.9999990 magnetization augmentation part 2.0592960 magnetization Broyden mixing: rms(total) = 0.55831E-02 rms(broyden)= 0.55825E-02 rms(prec ) = 0.78056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9706 5.6304 2.7268 2.4929 1.5576 0.9224 1.1058 1.1058 1.0970 1.0970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.92983191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92913174 PAW double counting = 5881.06446389 -5819.60721687 entropy T*S EENTRO = 0.01623772 eigenvalues EBANDS = -566.47057109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16509008 eV energy without entropy = -91.18132781 energy(sigma->0) = -91.17050266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2510893E-02 (-0.3574915E-04) number of electron 49.9999990 magnetization augmentation part 2.0601041 magnetization Broyden mixing: rms(total) = 0.27664E-02 rms(broyden)= 0.27657E-02 rms(prec ) = 0.39311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9812 6.3233 2.7938 2.4210 1.9917 1.1179 1.1179 0.9432 0.9432 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3072.06323385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92243836 PAW double counting = 5875.35994547 -5813.90290456 entropy T*S EENTRO = 0.01624220 eigenvalues EBANDS = -566.33278501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16760098 eV energy without entropy = -91.18384317 energy(sigma->0) = -91.17301504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8554681E-03 (-0.2439934E-04) number of electron 49.9999990 magnetization augmentation part 2.0614484 magnetization Broyden mixing: rms(total) = 0.25418E-02 rms(broyden)= 0.25402E-02 rms(prec ) = 0.33149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0416 6.6794 3.2285 2.5587 2.0008 1.1806 1.1806 1.4303 1.1636 1.1636 0.9358 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.84774520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90635175 PAW double counting = 5868.09621202 -5806.63637577 entropy T*S EENTRO = 0.01621625 eigenvalues EBANDS = -566.53581192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16845644 eV energy without entropy = -91.18467269 energy(sigma->0) = -91.17386186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.5395581E-03 (-0.8900623E-05) number of electron 49.9999990 magnetization augmentation part 2.0609741 magnetization Broyden mixing: rms(total) = 0.10557E-02 rms(broyden)= 0.10549E-02 rms(prec ) = 0.13831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0307 7.0556 3.5473 2.5865 2.3140 1.7623 1.1151 1.1151 1.0965 1.0965 0.8966 0.8966 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.88162364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90815095 PAW double counting = 5871.47267341 -5810.01378973 entropy T*S EENTRO = 0.01620124 eigenvalues EBANDS = -566.50330465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16899600 eV energy without entropy = -91.18519724 energy(sigma->0) = -91.17439641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1451183E-03 (-0.1624106E-05) number of electron 49.9999990 magnetization augmentation part 2.0608592 magnetization Broyden mixing: rms(total) = 0.68230E-03 rms(broyden)= 0.68220E-03 rms(prec ) = 0.88906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0552 7.4761 3.9915 2.6246 2.3542 1.8002 1.1360 1.1360 1.1277 1.1277 1.0538 1.0538 0.9183 0.9183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.86650331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90775581 PAW double counting = 5871.73120562 -5810.27240925 entropy T*S EENTRO = 0.01620765 eigenvalues EBANDS = -566.51809406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16914112 eV energy without entropy = -91.18534877 energy(sigma->0) = -91.17454367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5916377E-04 (-0.1203553E-05) number of electron 49.9999990 magnetization augmentation part 2.0607276 magnetization Broyden mixing: rms(total) = 0.26017E-03 rms(broyden)= 0.25956E-03 rms(prec ) = 0.37217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0338 7.6641 4.2166 2.5818 2.5818 1.5850 1.5850 1.1361 1.1361 1.1486 1.1486 0.9342 0.9342 0.9104 0.9104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.86874046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90818951 PAW double counting = 5871.78982681 -5810.33122700 entropy T*S EENTRO = 0.01621846 eigenvalues EBANDS = -566.51616402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16920028 eV energy without entropy = -91.18541875 energy(sigma->0) = -91.17460644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.4190756E-04 (-0.4514443E-06) number of electron 49.9999990 magnetization augmentation part 2.0607515 magnetization Broyden mixing: rms(total) = 0.27345E-03 rms(broyden)= 0.27340E-03 rms(prec ) = 0.35642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0563 7.8332 4.6766 2.6213 2.6213 1.9277 1.9277 1.1046 1.1046 1.1225 1.1225 1.0499 1.0499 0.9440 0.9440 0.7942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.85498433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90749966 PAW double counting = 5871.82385835 -5810.36516843 entropy T*S EENTRO = 0.01621734 eigenvalues EBANDS = -566.52936120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16924219 eV energy without entropy = -91.18545953 energy(sigma->0) = -91.17464797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1709605E-04 (-0.2143225E-06) number of electron 49.9999990 magnetization augmentation part 2.0607357 magnetization Broyden mixing: rms(total) = 0.14064E-03 rms(broyden)= 0.14062E-03 rms(prec ) = 0.17268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0467 7.9108 4.8535 2.8012 2.5743 1.9987 1.9987 1.1571 1.1571 1.1592 1.1592 1.1192 1.1192 0.9306 0.9306 0.9386 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.86552570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90820073 PAW double counting = 5872.31132088 -5810.85273071 entropy T*S EENTRO = 0.01621441 eigenvalues EBANDS = -566.51943533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16925929 eV energy without entropy = -91.18547370 energy(sigma->0) = -91.17466409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.5256958E-05 (-0.1793641E-06) number of electron 49.9999990 magnetization augmentation part 2.0607357 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.19754523 -Hartree energ DENC = -3071.87156156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90855969 PAW double counting = 5872.35399424 -5810.89548743 entropy T*S EENTRO = 0.01621236 eigenvalues EBANDS = -566.51367826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16926454 eV energy without entropy = -91.18547690 energy(sigma->0) = -91.17466866 -------------------------------------------------------------------------------------------------------- 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 -79.7083 2 -79.6910 3 -79.6924 4 -79.7235 5 -93.1595 6 -93.1204 7 -93.1485 8 -93.1944 9 -39.6834 10 -39.6250 11 -39.7102 12 -39.6875 13 -39.6974 14 -39.7142 15 -40.4028 16 -39.6301 17 -39.6896 18 -40.4959 E-fermi : -5.7411 XC(G=0): -2.5805 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3208 2.00000 2 -23.7998 2.00000 3 -23.7716 2.00000 4 -23.2295 2.00000 5 -14.2835 2.00000 6 -13.0832 2.00000 7 -13.0061 2.00000 8 -11.0540 2.00000 9 -10.4141 2.00000 10 -9.7918 2.00000 11 -9.5760 2.00000 12 -9.2459 2.00000 13 -9.1593 2.00000 14 -8.8821 2.00000 15 -8.6323 2.00000 16 -8.5178 2.00000 17 -8.0874 2.00000 18 -7.6195 2.00000 19 -7.6064 2.00000 20 -7.1580 2.00000 21 -6.9757 2.00000 22 -6.7459 2.00000 23 -6.2067 2.00483 24 -6.1708 2.00962 25 -5.9029 1.98453 26 0.1741 0.00000 27 0.3469 0.00000 28 0.4459 0.00000 29 0.5867 0.00000 30 0.8180 0.00000 31 1.3258 0.00000 32 1.4289 0.00000 33 1.5031 0.00000 34 1.5421 0.00000 35 1.7531 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3213 2.00000 2 -23.8003 2.00000 3 -23.7720 2.00000 4 -23.2300 2.00000 5 -14.2837 2.00000 6 -13.0836 2.00000 7 -13.0063 2.00000 8 -11.0546 2.00000 9 -10.4131 2.00000 10 -9.7924 2.00000 11 -9.5770 2.00000 12 -9.2466 2.00000 13 -9.1605 2.00000 14 -8.8822 2.00000 15 -8.6325 2.00000 16 -8.5184 2.00000 17 -8.0878 2.00000 18 -7.6208 2.00000 19 -7.6071 2.00000 20 -7.1590 2.00000 21 -6.9766 2.00000 22 -6.7471 2.00000 23 -6.2080 2.00470 24 -6.1668 2.01033 25 -5.9094 1.99978 26 0.2815 0.00000 27 0.3699 0.00000 28 0.4930 0.00000 29 0.6578 0.00000 30 0.7983 0.00000 31 0.9562 0.00000 32 1.3835 0.00000 33 1.5279 0.00000 34 1.6210 0.00000 35 1.7323 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-204.85596 -0.02275 -0.15084 -0.66296 Local -1540.77890 -3479.07148 -882.02853 108.80133 128.73143 1182.15518 n-local 14.13118 14.75867 15.25638 0.26111 0.67384 0.77034 augment 7.67696 6.92980 7.88432 -0.09637 0.07310 0.75436 Kinetic 750.72668 732.51777 758.66038 -3.30647 4.10669 23.93529 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9664552 -1.6076465 -3.5656450 -1.4336189 0.0637715 0.0104261 in kB -4.7527872 -2.5757347 -5.7127955 -2.2969117 0.1021732 0.0167044 external PRESSURE = -4.3471058 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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3.66335 5.79015 5.37347 0.209699 -0.028506 -0.086863 3.30757 2.22332 5.78145 -0.091952 0.011560 0.030690 6.04090 3.10047 4.47180 -0.108836 0.019896 0.006661 2.97563 5.15225 6.72353 0.013230 -0.014641 -0.032639 5.04127 6.08783 4.50151 -0.183289 0.082796 -0.008964 3.28804 0.99165 6.61879 0.041035 0.083324 -0.031739 2.14367 2.25709 4.84094 0.116792 -0.005977 0.034519 6.57516 2.46068 3.25502 0.131256 -0.123809 -0.068396 7.00478 3.15157 5.60327 0.043010 -0.128422 0.043257 1.51860 5.41856 6.64086 -0.059899 0.042198 -0.010815 3.58169 5.74160 7.94645 0.022941 0.015060 -0.003766 3.48493 8.33637 4.37481 -0.059685 0.308531 -0.064459 4.75736 6.79306 3.21525 -0.092963 -0.120754 0.214137 5.97635 6.90564 5.34155 -0.054887 -0.178802 -0.049675 3.12945 7.88478 4.85378 -0.119299 0.180660 0.036096 ----------------------------------------------------------------------------------- total drift: 0.014473 -0.004061 -0.002291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1692645447 eV energy without entropy= -91.1854769016 energy(sigma->0) = -91.17466866 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.214 2 1.236 2.981 0.005 4.221 3 1.238 2.966 0.005 4.210 4 1.235 2.973 0.005 4.213 5 0.672 0.951 0.301 1.924 6 0.673 0.960 0.309 1.941 7 0.673 0.958 0.306 1.938 8 0.672 0.947 0.302 1.921 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 155.699 User time (sec): 154.884 System time (sec): 0.816 Elapsed time (sec): 155.911 Maximum memory used (kb): 889320. Average memory used (kb): N/A Minor page faults: 175007 Major page faults: 0 Voluntary context switches: 3429