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 09:45:43 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 0.474 0.213 0.494- 5 1.64 6 1.64 2 0.584 0.453 0.430- 6 1.64 8 1.64 3 0.317 0.354 0.665- 5 1.64 7 1.64 4 0.361 0.578 0.520- 7 1.64 8 1.65 5 0.334 0.215 0.579- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.612 0.293 0.453- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.297 0.517 0.658- 14 1.49 13 1.49 3 1.64 4 1.64 8 0.506 0.596 0.444- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.336 0.104 0.677- 5 1.48 10 0.223 0.203 0.482- 5 1.48 11 0.663 0.238 0.326- 6 1.48 12 0.709 0.278 0.564- 6 1.48 13 0.151 0.549 0.659- 7 1.49 14 0.368 0.576 0.775- 7 1.49 15 0.318 0.915 0.471- 18 0.75 16 0.477 0.650 0.308- 8 1.49 17 0.592 0.689 0.522- 8 1.49 18 0.289 0.853 0.503- 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) 0.474204190 0.212862230 0.493761930 0.583681940 0.452844820 0.429987370 0.317109340 0.353673190 0.665094250 0.360795720 0.577822760 0.519966730 0.334226990 0.214610730 0.579308210 0.611580070 0.293239010 0.453372870 0.296709980 0.516573590 0.658459890 0.505528030 0.596363980 0.443622650 0.335706280 0.103751680 0.677282060 0.222812850 0.202796920 0.482180700 0.663222670 0.237952670 0.326470600 0.709399420 0.278397400 0.563598490 0.151481550 0.548554890 0.659477020 0.367701470 0.576050080 0.774665710 0.317625150 0.914752880 0.471283430 0.476892280 0.650274730 0.307954110 0.592377390 0.689049440 0.521551260 0.289030840 0.852946840 0.503020510 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) 0.47420419 0.21286223 0.49376193 0.58368194 0.45284482 0.42998737 0.31710934 0.35367319 0.66509425 0.36079572 0.57782276 0.51996673 0.33422699 0.21461073 0.57930821 0.61158007 0.29323901 0.45337287 0.29670998 0.51657359 0.65845989 0.50552803 0.59636398 0.44362265 0.33570628 0.10375168 0.67728206 0.22281285 0.20279692 0.48218070 0.66322267 0.23795267 0.32647060 0.70939942 0.27839740 0.56359849 0.15148155 0.54855489 0.65947702 0.36770147 0.57605008 0.77466571 0.31762515 0.91475288 0.47128343 0.47689228 0.65027473 0.30795411 0.59237739 0.68904944 0.52155126 0.28903084 0.85294684 0.50302051 position of ions in cartesian coordinates (Angst): 4.74204190 2.12862230 4.93761930 5.83681940 4.52844820 4.29987370 3.17109340 3.53673190 6.65094250 3.60795720 5.77822760 5.19966730 3.34226990 2.14610730 5.79308210 6.11580070 2.93239010 4.53372870 2.96709980 5.16573590 6.58459890 5.05528030 5.96363980 4.43622650 3.35706280 1.03751680 6.77282060 2.22812850 2.02796920 4.82180700 6.63222670 2.37952670 3.26470600 7.09399420 2.78397400 5.63598490 1.51481550 5.48554890 6.59477020 3.67701470 5.76050080 7.74665710 3.17625150 9.14752880 4.71283430 4.76892280 6.50274730 3.07954110 5.92377390 6.89049440 5.21551260 2.89030840 8.52946840 5.03020510 -------------------------------------------------------------------------------------------------------- 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 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3750121E+03 (-0.1428842E+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 = 1085.21917561 -Hartree energ DENC = -2875.55756146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13382928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00281070 eigenvalues EBANDS = -267.51092877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.01214337 eV energy without entropy = 375.00933266 energy(sigma->0) = 375.01120647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706695E+03 (-0.3583628E+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 = 1085.21917561 -Hartree energ DENC = -2875.55756146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13382928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00411452 eigenvalues EBANDS = -638.18171849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.34265745 eV energy without entropy = 4.33854293 energy(sigma->0) = 4.34128595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1007002E+03 (-0.1003686E+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 = 1085.21917561 -Hartree energ DENC = -2875.55756146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13382928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01374813 eigenvalues EBANDS = -738.89153310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.35752354 eV energy without entropy = -96.37127167 energy(sigma->0) = -96.36210625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4895760E+01 (-0.4884410E+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 = 1085.21917561 -Hartree energ DENC = -2875.55756146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13382928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01707143 eigenvalues EBANDS = -743.79061612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25328326 eV energy without entropy = -101.27035469 energy(sigma->0) = -101.25897374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9677852E-01 (-0.9673977E-01) number of electron 49.9999984 magnetization augmentation part 2.7025235 magnetization Broyden mixing: rms(total) = 0.22772E+01 rms(broyden)= 0.22763E+01 rms(prec ) = 0.27795E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -2875.55756146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13382928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01680659 eigenvalues EBANDS = -743.88712980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35006178 eV energy without entropy = -101.36686838 energy(sigma->0) = -101.35566398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8686684E+01 (-0.3077210E+01) number of electron 49.9999986 magnetization augmentation part 2.1361049 magnetization Broyden mixing: rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01 rms(prec ) = 0.13258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 1.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -2977.48971779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97969478 PAW double counting = 3167.29332503 -3105.69340215 entropy T*S EENTRO = 0.01820087 eigenvalues EBANDS = -638.62580497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66337743 eV energy without entropy = -92.68157830 energy(sigma->0) = -92.66944438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8765430E+00 (-0.1714850E+00) number of electron 49.9999986 magnetization augmentation part 2.0494301 magnetization Broyden mixing: rms(total) = 0.48001E+00 rms(broyden)= 0.47995E+00 rms(prec ) = 0.58331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 1.1136 1.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3004.11205527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.18460080 PAW double counting = 4904.50381094 -4843.03906667 entropy T*S EENTRO = 0.01569195 eigenvalues EBANDS = -613.19414300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78683444 eV energy without entropy = -91.80252639 energy(sigma->0) = -91.79206509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3751951E+00 (-0.5488170E-01) number of electron 49.9999986 magnetization augmentation part 2.0680239 magnetization Broyden mixing: rms(total) = 0.16136E+00 rms(broyden)= 0.16135E+00 rms(prec ) = 0.21983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1904 1.1140 1.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3019.73947956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49499475 PAW double counting = 5687.67253015 -5626.22222423 entropy T*S EENTRO = 0.01397833 eigenvalues EBANDS = -598.48576554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41163930 eV energy without entropy = -91.42561763 energy(sigma->0) = -91.41629874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8005848E-01 (-0.1293758E-01) number of electron 49.9999986 magnetization augmentation part 2.0706294 magnetization Broyden mixing: rms(total) = 0.42123E-01 rms(broyden)= 0.42102E-01 rms(prec ) = 0.84845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 2.4475 1.1007 1.1007 1.6783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3035.31556497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48770915 PAW double counting = 5985.80343719 -5924.40691855 entropy T*S EENTRO = 0.01381507 eigenvalues EBANDS = -583.76838550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33158082 eV energy without entropy = -91.34539588 energy(sigma->0) = -91.33618584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.8443373E-02 (-0.4493638E-02) number of electron 49.9999986 magnetization augmentation part 2.0597638 magnetization Broyden mixing: rms(total) = 0.30488E-01 rms(broyden)= 0.30476E-01 rms(prec ) = 0.53173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 2.5085 2.5085 0.9529 1.1676 1.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3045.29141852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88347073 PAW double counting = 6003.01326358 -5941.63260265 entropy T*S EENTRO = 0.01416533 eigenvalues EBANDS = -574.16434272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32313745 eV energy without entropy = -91.33730277 energy(sigma->0) = -91.32785922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4820577E-02 (-0.1436344E-02) number of electron 49.9999986 magnetization augmentation part 2.0677416 magnetization Broyden mixing: rms(total) = 0.15650E-01 rms(broyden)= 0.15641E-01 rms(prec ) = 0.30277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6819 2.8433 2.0058 2.0058 0.9382 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3046.45358502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77849727 PAW double counting = 5915.38247472 -5853.95219740 entropy T*S EENTRO = 0.01417333 eigenvalues EBANDS = -572.95164773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32795802 eV energy without entropy = -91.34213135 energy(sigma->0) = -91.33268247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2952587E-02 (-0.2892282E-03) number of electron 49.9999986 magnetization augmentation part 2.0676880 magnetization Broyden mixing: rms(total) = 0.11114E-01 rms(broyden)= 0.11113E-01 rms(prec ) = 0.19057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8333 3.8272 2.5269 2.1583 1.1684 1.1684 0.9324 1.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3049.50923103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88675410 PAW double counting = 5940.09063932 -5878.65957099 entropy T*S EENTRO = 0.01414276 eigenvalues EBANDS = -570.00797157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33091061 eV energy without entropy = -91.34505337 energy(sigma->0) = -91.33562486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3799785E-02 (-0.2613344E-03) number of electron 49.9999986 magnetization augmentation part 2.0638826 magnetization Broyden mixing: rms(total) = 0.56123E-02 rms(broyden)= 0.56064E-02 rms(prec ) = 0.93913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8405 4.2465 2.4272 2.2890 1.4388 0.9548 1.0654 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.43072676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91735595 PAW double counting = 5944.56098967 -5883.13383229 entropy T*S EENTRO = 0.01421621 eigenvalues EBANDS = -568.11703998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33471039 eV energy without entropy = -91.34892660 energy(sigma->0) = -91.33944913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3220138E-02 (-0.8677477E-04) number of electron 49.9999986 magnetization augmentation part 2.0656643 magnetization Broyden mixing: rms(total) = 0.26623E-02 rms(broyden)= 0.26597E-02 rms(prec ) = 0.48754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9783 5.7489 2.6917 2.4097 1.7585 1.1156 1.1156 0.9175 1.0235 1.0235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.56294691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90000145 PAW double counting = 5942.05245127 -5880.62185698 entropy T*S EENTRO = 0.01427558 eigenvalues EBANDS = -567.97418175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33793053 eV energy without entropy = -91.35220611 energy(sigma->0) = -91.34268906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1417320E-02 (-0.1737975E-04) number of electron 49.9999986 magnetization augmentation part 2.0652129 magnetization Broyden mixing: rms(total) = 0.19389E-02 rms(broyden)= 0.19383E-02 rms(prec ) = 0.32607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9362 6.0536 2.7448 2.1084 2.1084 0.9457 0.9457 1.1436 1.1436 1.0841 1.0841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.81576267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90615269 PAW double counting = 5945.06042836 -5883.63246302 entropy T*S EENTRO = 0.01427256 eigenvalues EBANDS = -567.72630259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33934785 eV energy without entropy = -91.35362042 energy(sigma->0) = -91.34410537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9675386E-03 (-0.1442038E-04) number of electron 49.9999986 magnetization augmentation part 2.0654048 magnetization Broyden mixing: rms(total) = 0.11119E-02 rms(broyden)= 0.11107E-02 rms(prec ) = 0.19336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0273 6.9126 3.2383 2.5187 2.0364 1.3111 1.1529 1.1529 0.9512 0.9512 1.0377 1.0377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.71435374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89750658 PAW double counting = 5941.31648498 -5879.88690673 entropy T*S EENTRO = 0.01423084 eigenvalues EBANDS = -567.82160413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34031539 eV energy without entropy = -91.35454623 energy(sigma->0) = -91.34505900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4875590E-03 (-0.4256540E-05) number of electron 49.9999986 magnetization augmentation part 2.0652661 magnetization Broyden mixing: rms(total) = 0.11166E-02 rms(broyden)= 0.11164E-02 rms(prec ) = 0.15081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9665 7.0578 3.3380 2.5281 2.0869 1.6121 1.1433 1.1433 0.9734 0.9734 0.9412 0.9412 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.74779944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89929439 PAW double counting = 5942.83619528 -5881.40718812 entropy T*S EENTRO = 0.01423807 eigenvalues EBANDS = -567.78986992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34080295 eV energy without entropy = -91.35504102 energy(sigma->0) = -91.34554897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1265067E-03 (-0.1218977E-05) number of electron 49.9999986 magnetization augmentation part 2.0652946 magnetization Broyden mixing: rms(total) = 0.59582E-03 rms(broyden)= 0.59567E-03 rms(prec ) = 0.84498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0899 7.4812 4.1936 2.5682 2.5682 1.7802 1.1024 1.1024 1.1608 1.1608 1.1597 0.9982 0.9464 0.9464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.72347778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89808759 PAW double counting = 5941.86001089 -5880.43073214 entropy T*S EENTRO = 0.01425001 eigenvalues EBANDS = -567.81339481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34092946 eV energy without entropy = -91.35517946 energy(sigma->0) = -91.34567946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1541034E-03 (-0.2647636E-05) number of electron 49.9999986 magnetization augmentation part 2.0652232 magnetization Broyden mixing: rms(total) = 0.43712E-03 rms(broyden)= 0.43662E-03 rms(prec ) = 0.56905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0361 7.5870 4.4402 2.6083 2.5035 1.8629 1.0953 1.0953 1.1610 1.1610 1.2119 0.9711 0.9711 0.9180 0.9180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.70369279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89742412 PAW double counting = 5941.41981647 -5879.99056028 entropy T*S EENTRO = 0.01425893 eigenvalues EBANDS = -567.83265682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34108356 eV energy without entropy = -91.35534249 energy(sigma->0) = -91.34583654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1397806E-04 (-0.1768403E-06) number of electron 49.9999986 magnetization augmentation part 2.0651913 magnetization Broyden mixing: rms(total) = 0.26288E-03 rms(broyden)= 0.26285E-03 rms(prec ) = 0.35208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0480 7.7407 4.5951 2.5997 2.5997 1.9565 1.2701 1.2701 1.2150 1.2150 1.1754 1.1754 1.0946 0.9112 0.9511 0.9511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.71544948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89818097 PAW double counting = 5941.82499682 -5880.39587844 entropy T*S EENTRO = 0.01425306 eigenvalues EBANDS = -567.82152727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34109754 eV energy without entropy = -91.35535060 energy(sigma->0) = -91.34584856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.2057839E-04 (-0.5777930E-06) number of electron 49.9999986 magnetization augmentation part 2.0651243 magnetization Broyden mixing: rms(total) = 0.27371E-03 rms(broyden)= 0.27334E-03 rms(prec ) = 0.35150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0378 7.8804 4.8717 2.9142 2.5325 2.0573 1.9196 1.2022 1.2022 1.1197 1.1197 1.0280 1.0280 0.9511 0.9511 0.9135 0.9135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.72268014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89865884 PAW double counting = 5941.86588496 -5880.43690015 entropy T*S EENTRO = 0.01424449 eigenvalues EBANDS = -567.81465293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34111812 eV energy without entropy = -91.35536261 energy(sigma->0) = -91.34586628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.4107868E-05 (-0.1110281E-06) number of electron 49.9999986 magnetization augmentation part 2.0651243 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.21917561 -Hartree energ DENC = -3051.71841913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89836705 PAW double counting = 5941.76722709 -5880.33817799 entropy T*S EENTRO = 0.01424814 eigenvalues EBANDS = -567.81869419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34112222 eV energy without entropy = -91.35537036 energy(sigma->0) = -91.34587160 -------------------------------------------------------------------------------------------------------- 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 -79.7303 2 -79.7470 3 -79.7385 4 -79.7561 5 -93.1232 6 -93.1351 7 -93.1663 8 -93.1666 9 -39.6835 10 -39.6628 11 -39.7018 12 -39.6539 13 -39.7353 14 -39.6993 15 -40.4358 16 -39.6680 17 -39.6462 18 -40.4410 E-fermi : -5.6970 XC(G=0): -2.5903 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3520 2.00000 2 -23.8370 2.00000 3 -23.8113 2.00000 4 -23.2793 2.00000 5 -14.3306 2.00000 6 -13.1648 2.00000 7 -13.0414 2.00000 8 -11.1271 2.00000 9 -10.2832 2.00000 10 -9.6199 2.00000 11 -9.3307 2.00000 12 -9.2380 2.00000 13 -9.1641 2.00000 14 -9.0758 2.00000 15 -8.7738 2.00000 16 -8.6490 2.00000 17 -8.1953 2.00000 18 -7.6191 2.00000 19 -7.5356 2.00000 20 -7.2837 2.00000 21 -7.0890 2.00000 22 -6.8800 2.00000 23 -6.1936 2.00250 24 -6.1601 2.00508 25 -5.8604 1.98834 26 0.1655 0.00000 27 0.3747 0.00000 28 0.5466 0.00000 29 0.5755 0.00000 30 0.7728 0.00000 31 1.3085 0.00000 32 1.3734 0.00000 33 1.5349 0.00000 34 1.5621 0.00000 35 1.8082 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3524 2.00000 2 -23.8375 2.00000 3 -23.8119 2.00000 4 -23.2798 2.00000 5 -14.3308 2.00000 6 -13.1650 2.00000 7 -13.0419 2.00000 8 -11.1276 2.00000 9 -10.2817 2.00000 10 -9.6214 2.00000 11 -9.3304 2.00000 12 -9.2399 2.00000 13 -9.1645 2.00000 14 -9.0764 2.00000 15 -8.7736 2.00000 16 -8.6498 2.00000 17 -8.1960 2.00000 18 -7.6198 2.00000 19 -7.5370 2.00000 20 -7.2843 2.00000 21 -7.0894 2.00000 22 -6.8811 2.00000 23 -6.1939 2.00248 24 -6.1592 2.00517 25 -5.8657 2.00051 26 0.3033 0.00000 27 0.3351 0.00000 28 0.5380 0.00000 29 0.7338 0.00000 30 0.7578 0.00000 31 0.9530 0.00000 32 1.3677 0.00000 33 1.5261 0.00000 34 1.6307 0.00000 35 1.7691 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3411222247 eV energy without entropy= -91.3553703620 energy(sigma->0) = -91.34587160 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.217 2 1.232 2.985 0.004 4.221 3 1.236 2.975 0.005 4.216 4 1.238 2.969 0.005 4.213 5 0.674 0.960 0.309 1.943 6 0.672 0.960 0.312 1.944 7 0.674 0.959 0.306 1.939 8 0.672 0.954 0.306 1.932 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 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 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 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): 156.235 User time (sec): 155.431 System time (sec): 0.804 Elapsed time (sec): 156.411 Maximum memory used (kb): 888884. Average memory used (kb): N/A Minor page faults: 164036 Major page faults: 0 Voluntary context switches: 2962