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 06:17:35 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.458 0.266 0.491- 6 1.63 5 1.64 2 0.532 0.495 0.369- 6 1.64 8 1.65 3 0.306 0.350 0.701- 5 1.64 7 1.65 4 0.319 0.616 0.628- 18 0.97 7 1.68 5 0.324 0.238 0.582- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.583 0.351 0.430- 11 1.48 12 1.48 1 1.63 2 1.64 7 0.258 0.504 0.737- 14 1.48 13 1.50 3 1.65 4 1.68 8 0.564 0.656 0.362- 16 1.49 17 1.49 15 1.50 2 1.65 9 0.340 0.105 0.649- 5 1.49 10 0.206 0.240 0.491- 5 1.50 11 0.640 0.271 0.321- 6 1.48 12 0.683 0.376 0.537- 6 1.48 13 0.109 0.512 0.735- 7 1.50 14 0.317 0.536 0.869- 7 1.48 15 0.436 0.725 0.325- 8 1.50 16 0.665 0.683 0.256- 8 1.49 17 0.613 0.709 0.492- 8 1.49 18 0.258 0.641 0.556- 4 0.97 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) 0.457622970 0.266271660 0.491444390 0.532232870 0.494774160 0.369228700 0.305570760 0.349509650 0.700895690 0.319032830 0.616032710 0.627940710 0.324263790 0.237652340 0.582441620 0.582853250 0.351147490 0.430343450 0.258080440 0.503738100 0.736656860 0.563698110 0.656074570 0.361704500 0.340305970 0.105184540 0.649308340 0.205725580 0.239833480 0.490526440 0.640443080 0.270640580 0.320678650 0.682686560 0.376492630 0.537017470 0.108501720 0.511909450 0.734873700 0.317042510 0.535914710 0.868973110 0.436233020 0.725037810 0.324790930 0.664789290 0.682766520 0.255912830 0.613264670 0.708889990 0.492061760 0.257738780 0.640647690 0.556258560 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) 0.45762297 0.26627166 0.49144439 0.53223287 0.49477416 0.36922870 0.30557076 0.34950965 0.70089569 0.31903283 0.61603271 0.62794071 0.32426379 0.23765234 0.58244162 0.58285325 0.35114749 0.43034345 0.25808044 0.50373810 0.73665686 0.56369811 0.65607457 0.36170450 0.34030597 0.10518454 0.64930834 0.20572558 0.23983348 0.49052644 0.64044308 0.27064058 0.32067865 0.68268656 0.37649263 0.53701747 0.10850172 0.51190945 0.73487370 0.31704251 0.53591471 0.86897311 0.43623302 0.72503781 0.32479093 0.66478929 0.68276652 0.25591283 0.61326467 0.70888999 0.49206176 0.25773878 0.64064769 0.55625856 position of ions in cartesian coordinates (Angst): 4.57622970 2.66271660 4.91444390 5.32232870 4.94774160 3.69228700 3.05570760 3.49509650 7.00895690 3.19032830 6.16032710 6.27940710 3.24263790 2.37652340 5.82441620 5.82853250 3.51147490 4.30343450 2.58080440 5.03738100 7.36656860 5.63698110 6.56074570 3.61704500 3.40305970 1.05184540 6.49308340 2.05725580 2.39833480 4.90526440 6.40443080 2.70640580 3.20678650 6.82686560 3.76492630 5.37017470 1.08501720 5.11909450 7.34873700 3.17042510 5.35914710 8.68973110 4.36233020 7.25037810 3.24790930 6.64789290 6.82766520 2.55912830 6.13264670 7.08889990 4.92061760 2.57738780 6.40647690 5.56258560 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3630047E+03 (-0.1432038E+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 = 852.17496199 -Hartree energ DENC = -2647.82271856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74982836 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00708168 eigenvalues EBANDS = -273.82928361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.00468785 eV energy without entropy = 362.99760617 energy(sigma->0) = 363.00232729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3632403E+03 (-0.3535290E+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 = 852.17496199 -Hartree energ DENC = -2647.82271856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74982836 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00163177 eigenvalues EBANDS = -637.06409419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.23557264 eV energy without entropy = -0.23720441 energy(sigma->0) = -0.23611657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9578579E+02 (-0.9547046E+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 = 852.17496199 -Hartree energ DENC = -2647.82271856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74982836 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02180000 eigenvalues EBANDS = -732.87004957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.02135979 eV energy without entropy = -96.04315979 energy(sigma->0) = -96.02862645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4204190E+01 (-0.4193181E+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 = 852.17496199 -Hartree energ DENC = -2647.82271856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74982836 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02604860 eigenvalues EBANDS = -737.07848816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22554978 eV energy without entropy = -100.25159838 energy(sigma->0) = -100.23423265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8347194E-01 (-0.8344121E-01) number of electron 50.0000008 magnetization augmentation part 2.6667850 magnetization Broyden mixing: rms(total) = 0.22152E+01 rms(broyden)= 0.22142E+01 rms(prec ) = 0.27274E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2647.82271856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74982836 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02565081 eigenvalues EBANDS = -737.16156232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30902172 eV energy without entropy = -100.33467254 energy(sigma->0) = -100.31757199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8597882E+01 (-0.3100903E+01) number of electron 50.0000005 magnetization augmentation part 2.1033799 magnetization Broyden mixing: rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01 rms(prec ) = 0.13020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2750.91318045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.49990986 PAW double counting = 3095.53307678 -3033.93486518 entropy T*S EENTRO = 0.02906513 eigenvalues EBANDS = -630.73525921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71113989 eV energy without entropy = -91.74020502 energy(sigma->0) = -91.72082827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8342179E+00 (-0.1798628E+00) number of electron 50.0000005 magnetization augmentation part 2.0164894 magnetization Broyden mixing: rms(total) = 0.48467E+00 rms(broyden)= 0.48461E+00 rms(prec ) = 0.59335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.1377 1.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2777.18255789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.58442143 PAW double counting = 4704.25878149 -4642.76224762 entropy T*S EENTRO = 0.02488842 eigenvalues EBANDS = -605.61032103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87692202 eV energy without entropy = -90.90181043 energy(sigma->0) = -90.88521816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3953750E+00 (-0.5684242E-01) number of electron 50.0000006 magnetization augmentation part 2.0399355 magnetization Broyden mixing: rms(total) = 0.16899E+00 rms(broyden)= 0.16897E+00 rms(prec ) = 0.23315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.1888 1.1017 1.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2792.33697196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.82730430 PAW double counting = 5411.20621373 -5349.70900657 entropy T*S EENTRO = 0.02248089 eigenvalues EBANDS = -591.30168064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48154706 eV energy without entropy = -90.50402795 energy(sigma->0) = -90.48904069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9475028E-01 (-0.1342499E-01) number of electron 50.0000006 magnetization augmentation part 2.0431380 magnetization Broyden mixing: rms(total) = 0.43785E-01 rms(broyden)= 0.43763E-01 rms(prec ) = 0.89959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.4016 1.1059 1.1059 1.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2808.63619181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.86784722 PAW double counting = 5709.98035450 -5648.53860923 entropy T*S EENTRO = 0.02116685 eigenvalues EBANDS = -575.89147749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38679678 eV energy without entropy = -90.40796363 energy(sigma->0) = -90.39385240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7641096E-02 (-0.5469086E-02) number of electron 50.0000006 magnetization augmentation part 2.0320085 magnetization Broyden mixing: rms(total) = 0.34991E-01 rms(broyden)= 0.34975E-01 rms(prec ) = 0.59072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 2.2195 2.2195 0.9136 1.1171 1.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2817.82060321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25806703 PAW double counting = 5750.27519084 -5688.84837392 entropy T*S EENTRO = 0.01962847 eigenvalues EBANDS = -567.07317808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37915569 eV energy without entropy = -90.39878416 energy(sigma->0) = -90.38569851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4008577E-02 (-0.9182937E-03) number of electron 50.0000006 magnetization augmentation part 2.0356847 magnetization Broyden mixing: rms(total) = 0.12912E-01 rms(broyden)= 0.12909E-01 rms(prec ) = 0.33994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 2.6276 2.0653 1.0200 1.1249 1.1912 1.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2818.43299590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18027438 PAW double counting = 5690.80071731 -5629.33786877 entropy T*S EENTRO = 0.01972825 eigenvalues EBANDS = -566.42313273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38316426 eV energy without entropy = -90.40289251 energy(sigma->0) = -90.38974035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3767019E-02 (-0.7407916E-03) number of electron 50.0000006 magnetization augmentation part 2.0390457 magnetization Broyden mixing: rms(total) = 0.14567E-01 rms(broyden)= 0.14559E-01 rms(prec ) = 0.25457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 2.7072 2.7072 1.1715 1.1715 0.9808 1.0326 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2821.19347157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26167399 PAW double counting = 5690.88302208 -5629.40730183 entropy T*S EENTRO = 0.01947579 eigenvalues EBANDS = -563.76044292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38693128 eV energy without entropy = -90.40640707 energy(sigma->0) = -90.39342321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2960103E-02 (-0.1960287E-03) number of electron 50.0000006 magnetization augmentation part 2.0373152 magnetization Broyden mixing: rms(total) = 0.86594E-02 rms(broyden)= 0.86573E-02 rms(prec ) = 0.15863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6453 3.3995 2.4619 2.0727 0.9326 1.0864 1.0864 1.0617 1.0617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2822.23796135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25678418 PAW double counting = 5675.97095093 -5614.49181405 entropy T*S EENTRO = 0.01896718 eigenvalues EBANDS = -562.71693146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38989138 eV energy without entropy = -90.40885856 energy(sigma->0) = -90.39621378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3545224E-02 (-0.1684726E-03) number of electron 50.0000006 magnetization augmentation part 2.0356327 magnetization Broyden mixing: rms(total) = 0.71760E-02 rms(broyden)= 0.71732E-02 rms(prec ) = 0.10582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6899 4.2401 2.4148 2.4148 1.1517 1.1517 1.0822 0.8785 0.9377 0.9377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2823.75828026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30271964 PAW double counting = 5691.37811162 -5629.89946505 entropy T*S EENTRO = 0.01855993 eigenvalues EBANDS = -561.24519567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39343661 eV energy without entropy = -90.41199654 energy(sigma->0) = -90.39962325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2105227E-02 (-0.2860411E-04) number of electron 50.0000006 magnetization augmentation part 2.0352818 magnetization Broyden mixing: rms(total) = 0.52882E-02 rms(broyden)= 0.52879E-02 rms(prec ) = 0.76843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7785 5.2081 2.6311 2.3823 1.0718 1.0718 1.2927 1.1204 1.1204 0.9431 0.9431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.16559979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30875374 PAW double counting = 5690.63406831 -5629.15690295 entropy T*S EENTRO = 0.01854597 eigenvalues EBANDS = -560.84452031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39554184 eV energy without entropy = -90.41408780 energy(sigma->0) = -90.40172382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1608241E-02 (-0.8137476E-04) number of electron 50.0000006 magnetization augmentation part 2.0370578 magnetization Broyden mixing: rms(total) = 0.29242E-02 rms(broyden)= 0.29188E-02 rms(prec ) = 0.43213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8048 5.8844 2.7575 2.4252 1.6720 1.0518 1.0518 1.1402 1.1402 0.9683 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.09554834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29320043 PAW double counting = 5684.76071132 -5623.28060533 entropy T*S EENTRO = 0.01870729 eigenvalues EBANDS = -560.90372863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39715008 eV energy without entropy = -90.41585736 energy(sigma->0) = -90.40338584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7327336E-03 (-0.9624868E-05) number of electron 50.0000006 magnetization augmentation part 2.0369704 magnetization Broyden mixing: rms(total) = 0.28565E-02 rms(broyden)= 0.28564E-02 rms(prec ) = 0.37065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8211 6.1421 2.8332 2.2223 2.2223 1.0957 1.0957 1.2127 1.2127 1.0146 0.9572 0.9572 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.11683655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29154969 PAW double counting = 5686.15235851 -5624.67321673 entropy T*S EENTRO = 0.01864776 eigenvalues EBANDS = -560.88049867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39788281 eV energy without entropy = -90.41653057 energy(sigma->0) = -90.40409873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5172014E-03 (-0.1596138E-04) number of electron 50.0000006 magnetization augmentation part 2.0367201 magnetization Broyden mixing: rms(total) = 0.90768E-03 rms(broyden)= 0.90501E-03 rms(prec ) = 0.13148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9086 6.7516 3.6414 2.5914 2.0092 1.6397 1.0913 1.0913 1.0941 1.0941 0.9269 0.8875 0.9965 0.9965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.10056730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28899967 PAW double counting = 5688.10078954 -5626.62170748 entropy T*S EENTRO = 0.01853982 eigenvalues EBANDS = -560.89456745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39840001 eV energy without entropy = -90.41693983 energy(sigma->0) = -90.40457995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1706846E-03 (-0.2575228E-05) number of electron 50.0000006 magnetization augmentation part 2.0365434 magnetization Broyden mixing: rms(total) = 0.72152E-03 rms(broyden)= 0.72132E-03 rms(prec ) = 0.94720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9152 7.2135 3.8727 2.5039 2.4330 1.6826 1.0844 1.0844 1.0628 1.0628 1.0781 1.0781 0.9288 0.9288 0.7995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.12031603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29060217 PAW double counting = 5689.51535656 -5628.03690056 entropy T*S EENTRO = 0.01856685 eigenvalues EBANDS = -560.87599286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39857070 eV energy without entropy = -90.41713754 energy(sigma->0) = -90.40475964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.7128238E-04 (-0.1008835E-05) number of electron 50.0000006 magnetization augmentation part 2.0364410 magnetization Broyden mixing: rms(total) = 0.59641E-03 rms(broyden)= 0.59628E-03 rms(prec ) = 0.76176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9700 7.5393 4.3043 2.4951 2.4951 1.7338 1.7338 1.1049 1.1049 1.0791 1.0791 1.0853 1.0853 0.8907 0.8907 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.11102410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29009472 PAW double counting = 5689.14797439 -5627.66945427 entropy T*S EENTRO = 0.01858150 eigenvalues EBANDS = -560.88492740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39864198 eV energy without entropy = -90.41722348 energy(sigma->0) = -90.40483581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5401214E-04 (-0.1187279E-05) number of electron 50.0000006 magnetization augmentation part 2.0364952 magnetization Broyden mixing: rms(total) = 0.21214E-03 rms(broyden)= 0.21173E-03 rms(prec ) = 0.28486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 7.7124 4.7250 2.7688 2.7688 2.1290 1.7547 1.1102 1.1102 1.0960 1.0960 1.0861 1.0861 0.9162 0.9162 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.09100202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28917066 PAW double counting = 5687.91873333 -5626.43975931 entropy T*S EENTRO = 0.01859763 eigenvalues EBANDS = -560.90454948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39869599 eV energy without entropy = -90.41729362 energy(sigma->0) = -90.40489520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1435312E-04 (-0.5269112E-06) number of electron 50.0000006 magnetization augmentation part 2.0365574 magnetization Broyden mixing: rms(total) = 0.38921E-03 rms(broyden)= 0.38911E-03 rms(prec ) = 0.48206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9515 7.7453 4.9578 2.8606 2.7260 2.1515 1.6278 1.1313 1.1313 1.0857 1.0857 1.1088 1.1088 0.9065 0.9065 0.9154 0.9154 0.8104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.08715531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28896286 PAW double counting = 5687.67768538 -5626.19849185 entropy T*S EENTRO = 0.01858919 eigenvalues EBANDS = -560.90841381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39871034 eV energy without entropy = -90.41729954 energy(sigma->0) = -90.40490674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1134393E-05 (-0.8920840E-07) number of electron 50.0000006 magnetization augmentation part 2.0365574 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.17496199 -Hartree energ DENC = -2824.09106611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28923500 PAW double counting = 5687.92124704 -5626.44214423 entropy T*S EENTRO = 0.01858292 eigenvalues EBANDS = -560.90467928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39871148 eV energy without entropy = -90.41729440 energy(sigma->0) = -90.40490579 -------------------------------------------------------------------------------------------------------- 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 -79.6808 2 -79.5959 3 -79.6467 4 -79.6558 5 -93.1024 6 -93.0330 7 -93.0770 8 -92.6379 9 -39.5780 10 -39.5604 11 -39.6048 12 -39.6303 13 -39.6945 14 -39.6819 15 -39.5932 16 -39.6011 17 -39.5793 18 -43.9446 E-fermi : -5.7595 XC(G=0): -2.6713 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1785 2.00000 2 -23.9608 2.00000 3 -23.6305 2.00000 4 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-.228E+02 0.785E+01 -.749E+01 0.174E-02 0.102E-02 0.236E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.57623 2.66272 4.91444 -0.126700 -0.049901 0.092314 5.32233 4.94774 3.69229 0.020428 -0.205126 0.028501 3.05571 3.49510 7.00896 -0.085710 0.301190 0.037200 3.19033 6.16033 6.27941 -0.333733 -0.308552 0.185051 3.24264 2.37652 5.82442 -0.057388 -0.160666 -0.128867 5.82853 3.51147 4.30343 -0.045719 0.094230 -0.045156 2.58080 5.03738 7.36657 0.179494 0.138855 -0.261465 5.63698 6.56075 3.61705 -0.210631 0.225507 0.011957 3.40306 1.05185 6.49308 -0.002584 0.113348 -0.077066 2.05726 2.39833 4.90526 0.104652 0.004841 0.110803 6.40443 2.70641 3.20679 0.058008 -0.089260 -0.131068 6.82687 3.76493 5.37017 0.093463 0.025386 0.139150 1.08502 5.11909 7.34874 0.100365 -0.053130 0.012765 3.17043 5.35915 8.68973 -0.022324 0.009036 -0.033736 4.36233 7.25038 3.24791 0.050672 -0.012903 0.031299 6.64789 6.82767 2.55913 0.085896 0.008202 -0.068724 6.13265 7.08890 4.92062 0.029641 -0.033925 0.010155 2.57739 6.40648 5.56259 0.162173 -0.007134 0.086887 ----------------------------------------------------------------------------------- total drift: 0.006162 0.001987 0.007602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3987114776 eV energy without entropy= -90.4172944025 energy(sigma->0) = -90.40490579 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.986 0.004 4.222 2 1.235 2.974 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.248 2.930 0.011 4.188 5 0.669 0.953 0.308 1.930 6 0.670 0.965 0.315 1.950 7 0.674 0.948 0.286 1.908 8 0.687 0.981 0.205 1.873 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.536 User time (sec): 160.704 System time (sec): 0.832 Elapsed time (sec): 161.670 Maximum memory used (kb): 887424. Average memory used (kb): N/A Minor page faults: 140034 Major page faults: 0 Voluntary context switches: 3308