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 03:09:17 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 0.472 0.216 0.494- 5 1.64 6 1.64 2 0.565 0.453 0.400- 8 1.64 6 1.64 3 0.326 0.351 0.678- 7 1.65 5 1.65 4 0.372 0.580 0.542- 7 1.64 8 1.65 5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.298 0.513 0.672- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.509 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.337 0.098 0.674- 5 1.49 10 0.218 0.212 0.491- 5 1.49 11 0.659 0.230 0.326- 6 1.48 12 0.703 0.305 0.556- 6 1.49 13 0.153 0.540 0.657- 7 1.49 14 0.354 0.571 0.797- 7 1.49 15 0.321 0.894 0.419- 18 0.77 16 0.473 0.678 0.332- 8 1.48 17 0.613 0.665 0.535- 8 1.49 18 0.296 0.853 0.479- 15 0.77 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) 0.472081440 0.215941180 0.494445610 0.565389730 0.452810680 0.400191430 0.325655840 0.350963690 0.677794940 0.372492620 0.580328040 0.542131910 0.334368590 0.215939370 0.583778900 0.604355480 0.299373410 0.444339060 0.298432640 0.513333640 0.671951070 0.509062920 0.598333230 0.451701350 0.337211880 0.097776270 0.673766300 0.217799230 0.212069680 0.490674050 0.659303620 0.229714870 0.325623550 0.702942810 0.305147570 0.555650990 0.152958790 0.540431410 0.656633980 0.354071950 0.571364090 0.797036840 0.321481440 0.893685840 0.419082500 0.473327390 0.677565440 0.332028900 0.612939250 0.664506580 0.535028280 0.296210520 0.853232940 0.479198230 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) 0.47208144 0.21594118 0.49444561 0.56538973 0.45281068 0.40019143 0.32565584 0.35096369 0.67779494 0.37249262 0.58032804 0.54213191 0.33436859 0.21593937 0.58377890 0.60435548 0.29937341 0.44433906 0.29843264 0.51333364 0.67195107 0.50906292 0.59833323 0.45170135 0.33721188 0.09777627 0.67376630 0.21779923 0.21206968 0.49067405 0.65930362 0.22971487 0.32562355 0.70294281 0.30514757 0.55565099 0.15295879 0.54043141 0.65663398 0.35407195 0.57136409 0.79703684 0.32148144 0.89368584 0.41908250 0.47332739 0.67756544 0.33202890 0.61293925 0.66450658 0.53502828 0.29621052 0.85323294 0.47919823 position of ions in cartesian coordinates (Angst): 4.72081440 2.15941180 4.94445610 5.65389730 4.52810680 4.00191430 3.25655840 3.50963690 6.77794940 3.72492620 5.80328040 5.42131910 3.34368590 2.15939370 5.83778900 6.04355480 2.99373410 4.44339060 2.98432640 5.13333640 6.71951070 5.09062920 5.98333230 4.51701350 3.37211880 0.97776270 6.73766300 2.17799230 2.12069680 4.90674050 6.59303620 2.29714870 3.25623550 7.02942810 3.05147570 5.55650990 1.52958790 5.40431410 6.56633980 3.54071950 5.71364090 7.97036840 3.21481440 8.93685840 4.19082500 4.73327390 6.77565440 3.32028900 6.12939250 6.64506580 5.35028280 2.96210520 8.53232940 4.79198230 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4061 (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) : 0.3743788E+03 (-0.1428025E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -2864.15050149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06893046 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01964771 eigenvalues EBANDS = -266.89655591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.37880069 eV energy without entropy = 374.35915298 energy(sigma->0) = 374.37225145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719805E+03 (-0.3597684E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -2864.15050149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06893046 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00371717 eigenvalues EBANDS = -638.86107655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.39834951 eV energy without entropy = 2.39463233 energy(sigma->0) = 2.39711045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9908762E+02 (-0.9875083E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -2864.15050149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06893046 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01463643 eigenvalues EBANDS = -737.95961149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68926618 eV energy without entropy = -96.70390261 energy(sigma->0) = -96.69414499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4528282E+01 (-0.4518344E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -2864.15050149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06893046 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01871408 eigenvalues EBANDS = -742.49197157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21754860 eV energy without entropy = -101.23626268 energy(sigma->0) = -101.22378663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8949014E-01 (-0.8945022E-01) number of electron 49.9999947 magnetization augmentation part 2.6983348 magnetization Broyden mixing: rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01 rms(prec ) = 0.27708E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -2864.15050149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06893046 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01836609 eigenvalues EBANDS = -742.58111372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30703874 eV energy without entropy = -101.32540483 energy(sigma->0) = -101.31316077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8645030E+01 (-0.3088302E+01) number of electron 49.9999954 magnetization augmentation part 2.1300957 magnetization Broyden mixing: rms(total) = 0.11893E+01 rms(broyden)= 0.11889E+01 rms(prec ) = 0.13212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 1.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -2966.06526960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89635326 PAW double counting = 3157.75807115 -3096.14948974 entropy T*S EENTRO = 0.01754389 eigenvalues EBANDS = -637.36683117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66200909 eV energy without entropy = -92.67955298 energy(sigma->0) = -92.66785705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8608044E+00 (-0.1711215E+00) number of electron 49.9999955 magnetization augmentation part 2.0439684 magnetization Broyden mixing: rms(total) = 0.47988E+00 rms(broyden)= 0.47981E+00 rms(prec ) = 0.58362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.1153 1.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -2992.43123861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07068229 PAW double counting = 4875.97457487 -4814.49182565 entropy T*S EENTRO = 0.01552055 eigenvalues EBANDS = -612.18653130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80120473 eV energy without entropy = -91.81672527 energy(sigma->0) = -91.80637824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3756044E+00 (-0.5484941E-01) number of electron 49.9999955 magnetization augmentation part 2.0633977 magnetization Broyden mixing: rms(total) = 0.16225E+00 rms(broyden)= 0.16224E+00 rms(prec ) = 0.22142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 2.1926 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3008.04062107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37119172 PAW double counting = 5649.52008414 -5588.04778301 entropy T*S EENTRO = 0.01426999 eigenvalues EBANDS = -597.49035519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42560030 eV energy without entropy = -91.43987029 energy(sigma->0) = -91.43035696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8167315E-01 (-0.1302604E-01) number of electron 49.9999956 magnetization augmentation part 2.0652389 magnetization Broyden mixing: rms(total) = 0.42185E-01 rms(broyden)= 0.42164E-01 rms(prec ) = 0.85408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 2.4361 1.0959 1.0959 1.6672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3023.80805572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37294543 PAW double counting = 5950.55123466 -5889.13282203 entropy T*S EENTRO = 0.01423213 eigenvalues EBANDS = -582.58907474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34392715 eV energy without entropy = -91.35815927 energy(sigma->0) = -91.34867119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8639960E-02 (-0.4351380E-02) number of electron 49.9999956 magnetization augmentation part 2.0549080 magnetization Broyden mixing: rms(total) = 0.29767E-01 rms(broyden)= 0.29755E-01 rms(prec ) = 0.53034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 2.4780 2.4780 0.9495 1.1570 1.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3033.57394503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75673145 PAW double counting = 5965.38928237 -5903.98508740 entropy T*S EENTRO = 0.01457333 eigenvalues EBANDS = -573.18445503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33528719 eV energy without entropy = -91.34986052 energy(sigma->0) = -91.34014497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4359987E-02 (-0.1148321E-02) number of electron 49.9999956 magnetization augmentation part 2.0616168 magnetization Broyden mixing: rms(total) = 0.13471E-01 rms(broyden)= 0.13463E-01 rms(prec ) = 0.29488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 2.8083 1.9432 1.9432 0.9561 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3034.95874250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67241664 PAW double counting = 5886.02151765 -5824.57181328 entropy T*S EENTRO = 0.01453282 eigenvalues EBANDS = -571.76517163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33964717 eV energy without entropy = -91.35418000 energy(sigma->0) = -91.34449145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3159378E-02 (-0.2926489E-03) number of electron 49.9999956 magnetization augmentation part 2.0618667 magnetization Broyden mixing: rms(total) = 0.10215E-01 rms(broyden)= 0.10214E-01 rms(prec ) = 0.18641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7642 3.5518 2.5582 1.9674 0.9966 0.9966 1.1394 1.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3038.03030942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77368471 PAW double counting = 5903.40028429 -5841.94753626 entropy T*S EENTRO = 0.01447752 eigenvalues EBANDS = -568.80102052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34280655 eV energy without entropy = -91.35728408 energy(sigma->0) = -91.34763239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3559659E-02 (-0.9614862E-04) number of electron 49.9999956 magnetization augmentation part 2.0605874 magnetization Broyden mixing: rms(total) = 0.49816E-02 rms(broyden)= 0.49805E-02 rms(prec ) = 0.95144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8429 4.2315 2.5166 2.1820 1.4197 0.9428 1.0971 1.1765 1.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3039.42349004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77625545 PAW double counting = 5898.12363931 -5836.66935851 entropy T*S EENTRO = 0.01451436 eigenvalues EBANDS = -567.41553991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34636621 eV energy without entropy = -91.36088057 energy(sigma->0) = -91.35120433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3512916E-02 (-0.9256069E-04) number of electron 49.9999956 magnetization augmentation part 2.0592235 magnetization Broyden mixing: rms(total) = 0.39704E-02 rms(broyden)= 0.39670E-02 rms(prec ) = 0.62194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8776 5.3050 2.6321 2.3152 1.4144 0.9111 1.0831 1.0831 1.0770 1.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.23554726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79207163 PAW double counting = 5908.29883098 -5846.84802315 entropy T*S EENTRO = 0.01457239 eigenvalues EBANDS = -566.61939684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34987913 eV energy without entropy = -91.36445152 energy(sigma->0) = -91.35473659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1188932E-02 (-0.1555896E-04) number of electron 49.9999956 magnetization augmentation part 2.0589457 magnetization Broyden mixing: rms(total) = 0.35803E-02 rms(broyden)= 0.35800E-02 rms(prec ) = 0.50726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9410 6.0684 2.7925 2.3624 1.8168 1.1609 1.1609 0.9303 0.9303 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.38719803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79513065 PAW double counting = 5909.68937047 -5848.23908648 entropy T*S EENTRO = 0.01454177 eigenvalues EBANDS = -566.47143956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35106806 eV energy without entropy = -91.36560983 energy(sigma->0) = -91.35591532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1393186E-02 (-0.3113477E-04) number of electron 49.9999956 magnetization augmentation part 2.0599883 magnetization Broyden mixing: rms(total) = 0.15895E-02 rms(broyden)= 0.15869E-02 rms(prec ) = 0.24296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0044 6.8799 3.1792 2.5511 2.0096 1.1570 1.1570 1.2414 0.9468 0.9468 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.26486319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78260869 PAW double counting = 5904.02367132 -5842.57099665 entropy T*S EENTRO = 0.01451443 eigenvalues EBANDS = -566.58500897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35246125 eV energy without entropy = -91.36697567 energy(sigma->0) = -91.35729939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4864172E-03 (-0.6406089E-05) number of electron 49.9999956 magnetization augmentation part 2.0603405 magnetization Broyden mixing: rms(total) = 0.15176E-02 rms(broyden)= 0.15172E-02 rms(prec ) = 0.19520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0111 7.0292 3.3526 2.4361 2.4361 1.5085 0.9259 1.0469 1.0469 1.1140 1.1140 1.0613 1.0613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.22946342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77942159 PAW double counting = 5903.06211018 -5841.60914432 entropy T*S EENTRO = 0.01452645 eigenvalues EBANDS = -566.61801126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35294766 eV energy without entropy = -91.36747411 energy(sigma->0) = -91.35778981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2787327E-03 (-0.6498007E-05) number of electron 49.9999956 magnetization augmentation part 2.0600153 magnetization Broyden mixing: rms(total) = 0.88642E-03 rms(broyden)= 0.88553E-03 rms(prec ) = 0.11347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0280 7.3125 4.0868 2.6363 2.4227 1.7537 0.9811 0.9811 1.1337 1.1337 1.0474 1.0474 0.9135 0.9135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.21578598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77895691 PAW double counting = 5903.96037930 -5842.50797917 entropy T*S EENTRO = 0.01453751 eigenvalues EBANDS = -566.63094810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35322640 eV energy without entropy = -91.36776390 energy(sigma->0) = -91.35807223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5222963E-04 (-0.5928579E-06) number of electron 49.9999956 magnetization augmentation part 2.0599418 magnetization Broyden mixing: rms(total) = 0.59148E-03 rms(broyden)= 0.59141E-03 rms(prec ) = 0.76454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0203 7.5698 4.2904 2.6915 2.4504 1.8890 1.0314 1.0314 0.9374 0.9972 0.9972 1.1147 1.1147 1.0844 1.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.22027813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77955912 PAW double counting = 5904.29589355 -5842.84364869 entropy T*S EENTRO = 0.01453324 eigenvalues EBANDS = -566.62695083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35327863 eV energy without entropy = -91.36781186 energy(sigma->0) = -91.35812304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3258419E-04 (-0.9270965E-06) number of electron 49.9999956 magnetization augmentation part 2.0598591 magnetization Broyden mixing: rms(total) = 0.18980E-03 rms(broyden)= 0.18901E-03 rms(prec ) = 0.27646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0281 7.7846 4.5745 2.6652 2.6652 1.8926 1.7355 1.0394 1.0394 1.1269 1.1269 0.9935 0.9935 0.8930 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.22636968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78022430 PAW double counting = 5904.35741123 -5842.90528720 entropy T*S EENTRO = 0.01452903 eigenvalues EBANDS = -566.62143201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35331121 eV energy without entropy = -91.36784024 energy(sigma->0) = -91.35815422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2203166E-04 (-0.3350203E-06) number of electron 49.9999956 magnetization augmentation part 2.0598822 magnetization Broyden mixing: rms(total) = 0.22019E-03 rms(broyden)= 0.22012E-03 rms(prec ) = 0.27828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0251 7.9512 4.8122 2.7757 2.7757 2.2927 1.7886 0.9895 0.9895 1.1336 1.1336 1.0206 1.0206 0.9051 0.9051 0.9538 0.9538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.22034966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77990107 PAW double counting = 5904.29858986 -5842.84641468 entropy T*S EENTRO = 0.01452767 eigenvalues EBANDS = -566.62720063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35333324 eV energy without entropy = -91.36786091 energy(sigma->0) = -91.35817580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.5281258E-05 (-0.8678299E-07) number of electron 49.9999956 magnetization augmentation part 2.0598822 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.61246193 -Hartree energ DENC = -3040.22080239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77995386 PAW double counting = 5904.35873606 -5842.90653431 entropy T*S EENTRO = 0.01452753 eigenvalues EBANDS = -566.62683241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35333852 eV energy without entropy = -91.36786605 energy(sigma->0) = -91.35818103 -------------------------------------------------------------------------------------------------------- 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 -79.6960 2 -79.7252 3 -79.7197 4 -79.7422 5 -93.1402 6 -93.1297 7 -93.1514 8 -93.1527 9 -39.6717 10 -39.6464 11 -39.6972 12 -39.6368 13 -39.6911 14 -39.6927 15 -40.3115 16 -39.7149 17 -39.6893 18 -40.3193 E-fermi : -5.7240 XC(G=0): -2.5983 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3244 2.00000 2 -23.8019 2.00000 3 -23.7977 2.00000 4 -23.2517 2.00000 5 -14.2886 2.00000 6 -13.0991 2.00000 7 -13.0069 2.00000 8 -11.0628 2.00000 9 -10.2861 2.00000 10 -9.6663 2.00000 11 -9.4066 2.00000 12 -9.1776 2.00000 13 -9.1137 2.00000 14 -8.9888 2.00000 15 -8.8016 2.00000 16 -8.4962 2.00000 17 -8.1152 2.00000 18 -7.6894 2.00000 19 -7.6430 2.00000 20 -7.1661 2.00000 21 -6.9656 2.00000 22 -6.8588 2.00000 23 -6.2317 2.00195 24 -6.1727 2.00675 25 -5.8866 1.98652 26 0.1911 0.00000 27 0.3950 0.00000 28 0.5125 0.00000 29 0.5800 0.00000 30 0.7542 0.00000 31 1.2991 0.00000 32 1.3980 0.00000 33 1.5128 0.00000 34 1.5318 0.00000 35 1.7774 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3248 2.00000 2 -23.8023 2.00000 3 -23.7982 2.00000 4 -23.2522 2.00000 5 -14.2888 2.00000 6 -13.0996 2.00000 7 -13.0071 2.00000 8 -11.0633 2.00000 9 -10.2844 2.00000 10 -9.6685 2.00000 11 -9.4064 2.00000 12 -9.1786 2.00000 13 -9.1145 2.00000 14 -8.9893 2.00000 15 -8.8017 2.00000 16 -8.4968 2.00000 17 -8.1158 2.00000 18 -7.6899 2.00000 19 -7.6441 2.00000 20 -7.1673 2.00000 21 -6.9664 2.00000 22 -6.8598 2.00000 23 -6.2288 2.00208 24 -6.1724 2.00678 25 -5.8940 2.00355 26 0.3175 0.00000 27 0.3387 0.00000 28 0.5808 0.00000 29 0.6810 0.00000 30 0.7234 0.00000 31 0.9593 0.00000 32 1.4147 0.00000 33 1.4805 0.00000 34 1.6801 0.00000 35 1.7025 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3533385229 eV energy without entropy= -91.3678660514 energy(sigma->0) = -91.35818103 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.973 0.005 4.215 3 1.237 2.969 0.005 4.211 4 1.235 2.977 0.005 4.217 5 0.672 0.955 0.305 1.932 6 0.672 0.958 0.307 1.937 7 0.673 0.958 0.307 1.938 8 0.673 0.957 0.305 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.154 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.046 User time (sec): 158.218 System time (sec): 0.828 Elapsed time (sec): 159.208 Maximum memory used (kb): 885544. Average memory used (kb): N/A Minor page faults: 163238 Major page faults: 0 Voluntary context switches: 2572