Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 31 9 2495 1200 189 Max 52 32 10 2503 1227 191 Sum 3709 2285 675 179913 87275 13693 bravais-lattice index = 14 lattice parameter (alat) = 14.9757 a.u. unit-cell volume = 1826.5565 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.975716 celldm(2)= 1.000000 celldm(3)= 0.904375 celldm(4)= 0.328698 celldm(5)= 0.328698 celldm(6)= 0.766811 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.766811 0.641873 0.000000 ) a(3) = ( 0.297266 0.107995 0.847269 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.194646 -0.198579 ) b(2) = ( 0.000000 1.557941 -0.198579 ) b(3) = ( 0.000000 0.000000 1.180263 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Sn 14.00 118.71000 Sn( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2950657), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5901315), wk = 0.0100000 k( 4) = ( 0.0000000 0.3115881 -0.0397159), wk = 0.0200000 k( 5) = ( 0.0000000 0.3115881 0.2553499), wk = 0.0200000 k( 6) = ( 0.0000000 0.3115881 -0.6298474), wk = 0.0200000 k( 7) = ( 0.0000000 0.3115881 -0.3347816), wk = 0.0200000 k( 8) = ( 0.0000000 0.6231763 -0.0794317), wk = 0.0200000 k( 9) = ( 0.0000000 0.6231763 0.2156340), wk = 0.0200000 k( 10) = ( 0.0000000 0.6231763 -0.6695632), wk = 0.0200000 k( 11) = ( 0.0000000 0.6231763 -0.3744975), wk = 0.0200000 k( 12) = ( 0.2000000 -0.2389292 -0.0397159), wk = 0.0200000 k( 13) = ( 0.2000000 -0.2389292 0.2553499), wk = 0.0200000 k( 14) = ( 0.2000000 -0.2389292 -0.6298474), wk = 0.0200000 k( 15) = ( 0.2000000 -0.2389292 -0.3347816), wk = 0.0200000 k( 16) = ( 0.2000000 0.0726589 -0.0794317), wk = 0.0200000 k( 17) = ( 0.2000000 0.0726589 0.2156340), wk = 0.0200000 k( 18) = ( 0.2000000 0.0726589 -0.6695632), wk = 0.0200000 k( 19) = ( 0.2000000 0.0726589 -0.3744975), wk = 0.0200000 k( 20) = ( 0.2000000 0.3842471 -0.1191476), wk = 0.0200000 k( 21) = ( 0.2000000 0.3842471 0.1759182), wk = 0.0200000 k( 22) = ( 0.2000000 0.3842471 -0.7092791), wk = 0.0200000 k( 23) = ( 0.2000000 0.3842471 -0.4142133), wk = 0.0200000 k( 24) = ( 0.2000000 -0.8621055 0.0397159), wk = 0.0200000 k( 25) = ( 0.2000000 -0.8621055 0.3347816), wk = 0.0200000 k( 26) = ( 0.2000000 -0.8621055 -0.5504156), wk = 0.0200000 k( 27) = ( 0.2000000 -0.8621055 -0.2553499), wk = 0.0200000 k( 28) = ( 0.2000000 -0.5505174 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.5505174 0.2950657), wk = 0.0200000 k( 30) = ( 0.2000000 -0.5505174 -0.5901315), wk = 0.0200000 k( 31) = ( 0.2000000 -0.5505174 -0.2950657), wk = 0.0200000 k( 32) = ( 0.4000000 -0.4778584 -0.0794317), wk = 0.0200000 k( 33) = ( 0.4000000 -0.4778584 0.2156340), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4778584 -0.6695632), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4778584 -0.3744975), wk = 0.0200000 k( 36) = ( 0.4000000 -0.1662703 -0.1191476), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1662703 0.1759182), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1662703 -0.7092791), wk = 0.0200000 k( 39) = ( 0.4000000 -0.1662703 -0.4142133), wk = 0.0200000 k( 40) = ( 0.4000000 0.1453178 -0.1588634), wk = 0.0200000 k( 41) = ( 0.4000000 0.1453178 0.1362023), wk = 0.0200000 k( 42) = ( 0.4000000 0.1453178 -0.7489949), wk = 0.0200000 k( 43) = ( 0.4000000 0.1453178 -0.4539292), wk = 0.0200000 k( 44) = ( 0.4000000 -1.1010347 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -1.1010347 0.2950657), wk = 0.0200000 k( 46) = ( 0.4000000 -1.1010347 -0.5901315), wk = 0.0200000 k( 47) = ( 0.4000000 -1.1010347 -0.2950657), wk = 0.0200000 k( 48) = ( 0.4000000 -0.7894466 -0.0397159), wk = 0.0200000 k( 49) = ( 0.4000000 -0.7894466 0.2553499), wk = 0.0200000 k( 50) = ( 0.4000000 -0.7894466 -0.6298474), wk = 0.0200000 k( 51) = ( 0.4000000 -0.7894466 -0.3347816), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 179913 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 87275 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 322, 140) NL pseudopotentials 0.67 Mb ( 161, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2496) G-vector shells 0.02 Mb ( 2429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 322, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.16 Mb ( 272, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 115.99774, renormalised to 116.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 17.6 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 64.4 secs total energy = -795.31506508 Ry Harris-Foulkes estimate = -801.66984887 Ry estimated scf accuracy < 8.01952126 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 4.2 total cpu time spent up to now is 120.4 secs total energy = -795.41965385 Ry Harris-Foulkes estimate = -808.84499219 Ry estimated scf accuracy < 38.06862090 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 5.2 total cpu time spent up to now is 176.7 secs total energy = -799.76405951 Ry Harris-Foulkes estimate = -800.38986139 Ry estimated scf accuracy < 1.67939083 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.2 total cpu time spent up to now is 211.7 secs total energy = -799.96637430 Ry Harris-Foulkes estimate = -800.11041483 Ry estimated scf accuracy < 0.68606513 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.4 total cpu time spent up to now is 247.7 secs total energy = -799.80023248 Ry Harris-Foulkes estimate = -800.11423755 Ry estimated scf accuracy < 1.92026714 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.2 total cpu time spent up to now is 280.0 secs total energy = -800.02348759 Ry Harris-Foulkes estimate = -800.13381370 Ry estimated scf accuracy < 0.80863941 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.9 total cpu time spent up to now is 314.1 secs total energy = -799.99583706 Ry Harris-Foulkes estimate = -800.26041778 Ry estimated scf accuracy < 4.08959371 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 346.9 secs total energy = -800.03169566 Ry Harris-Foulkes estimate = -800.10334941 Ry estimated scf accuracy < 1.29922649 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 378.1 secs total energy = -800.05276863 Ry Harris-Foulkes estimate = -800.07582407 Ry estimated scf accuracy < 0.96182357 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 410.2 secs total energy = -800.05337310 Ry Harris-Foulkes estimate = -800.08574539 Ry estimated scf accuracy < 2.23281323 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 442.4 secs total energy = -800.06456553 Ry Harris-Foulkes estimate = -800.06962445 Ry estimated scf accuracy < 0.08719190 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-05, avg # of iterations = 2.9 total cpu time spent up to now is 477.9 secs total energy = -800.06561939 Ry Harris-Foulkes estimate = -800.06713790 Ry estimated scf accuracy < 0.05327032 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 1.8 total cpu time spent up to now is 514.1 secs total energy = -800.06642187 Ry Harris-Foulkes estimate = -800.07380955 Ry estimated scf accuracy < 0.94963729 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 1.2 total cpu time spent up to now is 546.9 secs total energy = -800.06619473 Ry Harris-Foulkes estimate = -800.06835600 Ry estimated scf accuracy < 0.42070104 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 1.2 total cpu time spent up to now is 578.9 secs total energy = -800.05919838 Ry Harris-Foulkes estimate = -800.06916250 Ry estimated scf accuracy < 0.24535535 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 609.7 secs total energy = -800.06481871 Ry Harris-Foulkes estimate = -800.06559595 Ry estimated scf accuracy < 0.03198506 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 1.0 total cpu time spent up to now is 642.9 secs total energy = -800.06517444 Ry Harris-Foulkes estimate = -800.06527718 Ry estimated scf accuracy < 0.00152369 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 5.7 total cpu time spent up to now is 685.9 secs total energy = -800.06515980 Ry Harris-Foulkes estimate = -800.06526145 Ry estimated scf accuracy < 0.00303116 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 718.3 secs total energy = -800.06510022 Ry Harris-Foulkes estimate = -800.06524227 Ry estimated scf accuracy < 0.00068281 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 754.0 secs total energy = -800.06430715 Ry Harris-Foulkes estimate = -800.06584131 Ry estimated scf accuracy < 0.02325328 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 790.7 secs total energy = -800.06503163 Ry Harris-Foulkes estimate = -800.06541115 Ry estimated scf accuracy < 0.00627680 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 821.5 secs total energy = -800.06514382 Ry Harris-Foulkes estimate = -800.06525035 Ry estimated scf accuracy < 0.00218562 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 855.2 secs total energy = -800.06513575 Ry Harris-Foulkes estimate = -800.06528772 Ry estimated scf accuracy < 0.00110406 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 887.4 secs total energy = -800.06517747 Ry Harris-Foulkes estimate = -800.06521440 Ry estimated scf accuracy < 0.00067242 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 919.8 secs total energy = -800.06514290 Ry Harris-Foulkes estimate = -800.06527359 Ry estimated scf accuracy < 0.00434412 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 952.6 secs total energy = -800.06520689 Ry Harris-Foulkes estimate = -800.06520741 Ry estimated scf accuracy < 0.00000189 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.6 total cpu time spent up to now is 1003.4 secs total energy = -800.06520785 Ry Harris-Foulkes estimate = -800.06520819 Ry estimated scf accuracy < 0.00000137 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1034.4 secs total energy = -800.06520785 Ry Harris-Foulkes estimate = -800.06520807 Ry estimated scf accuracy < 0.00000278 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.6 total cpu time spent up to now is 1067.6 secs total energy = -800.06520770 Ry Harris-Foulkes estimate = -800.06520831 Ry estimated scf accuracy < 0.00002796 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1098.8 secs total energy = -800.06520775 Ry Harris-Foulkes estimate = -800.06520827 Ry estimated scf accuracy < 0.00000938 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1128.8 secs total energy = -800.06520801 Ry Harris-Foulkes estimate = -800.06520804 Ry estimated scf accuracy < 0.00000032 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1161.6 secs total energy = -800.06520801 Ry Harris-Foulkes estimate = -800.06520805 Ry estimated scf accuracy < 0.00000032 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1192.0 secs total energy = -800.06520802 Ry Harris-Foulkes estimate = -800.06520804 Ry estimated scf accuracy < 0.00000018 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1222.7 secs total energy = -800.06520803 Ry Harris-Foulkes estimate = -800.06520804 Ry estimated scf accuracy < 0.00000014 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1255.9 secs total energy = -800.06520803 Ry Harris-Foulkes estimate = -800.06520804 Ry estimated scf accuracy < 0.00000019 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1285.7 secs total energy = -800.06520803 Ry Harris-Foulkes estimate = -800.06520804 Ry estimated scf accuracy < 0.00000004 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1318.3 secs total energy = -800.06520803 Ry Harris-Foulkes estimate = -800.06520804 Ry estimated scf accuracy < 0.00000006 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1350.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10907 PWs) bands (ev): -24.8004 -24.8004 -24.7756 -24.7756 -21.2338 -21.2338 -20.9479 -20.9479 -20.4888 -20.4888 -20.4878 -20.4878 -19.6311 -19.6311 -19.4800 -19.4800 -19.3468 -19.3468 -19.3408 -19.3408 -19.2822 -19.2822 -19.2673 -19.2673 -18.7669 -18.7669 -18.7524 -18.7524 -18.5844 -18.5844 -18.5367 -18.5367 -18.5142 -18.5142 -18.3393 -18.3393 -18.1733 -18.1733 -18.0789 -18.0789 -15.0981 -15.0981 -15.0887 -15.0887 -8.5530 -8.5530 -8.4701 -8.4701 -8.2236 -8.2236 -8.0125 -8.0125 -6.7017 -6.7017 -6.4727 -6.4727 -6.2252 -6.2252 -6.0982 -6.0982 -5.7076 -5.7076 -5.5853 -5.5853 -5.0423 -5.0423 -4.5783 -4.5783 -3.1186 -3.1186 -2.7214 -2.7214 -2.4925 -2.4925 -1.9971 -1.9971 -1.8647 -1.8647 -1.7956 -1.7956 -1.3781 -1.3781 -1.2746 -1.2746 -1.1232 -1.1232 -0.9471 -0.9471 -0.8907 -0.8907 -0.8095 -0.8095 -0.7440 -0.7440 -0.7165 -0.7165 -0.6070 -0.6070 -0.5947 -0.5947 -0.4094 -0.4094 -0.2845 -0.2845 -0.2410 -0.2410 0.8218 0.8218 0.9482 0.9482 1.0794 1.0794 1.2157 1.2157 1.2352 1.2352 1.3003 1.3003 1.3236 1.3236 4.7736 4.7736 4.9461 4.9461 5.8813 5.8813 6.2546 6.2546 6.5988 6.5988 7.3491 7.3491 7.7854 7.7854 8.7302 8.7302 9.7308 9.7308 10.1496 10.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7327 0.7327 0.3939 0.3939 0.0054 0.0054 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2951 ( 10904 PWs) bands (ev): -24.8002 -24.8002 -24.7757 -24.7757 -21.2338 -21.2338 -20.9477 -20.9477 -20.4887 -20.4886 -20.4880 -20.4879 -19.6326 -19.6306 -19.4817 -19.4771 -19.3478 -19.3457 -19.3445 -19.3396 -19.2870 -19.2745 -19.2724 -19.2654 -18.7695 -18.7653 -18.7556 -18.7494 -18.5861 -18.5828 -18.5403 -18.5381 -18.5102 -18.5087 -18.3406 -18.3405 -18.1719 -18.1714 -18.0804 -18.0803 -15.0971 -15.0971 -15.0879 -15.0879 -8.5586 -8.5585 -8.4699 -8.4699 -8.2072 -8.2069 -8.0437 -8.0435 -6.6982 -6.6981 -6.4529 -6.4527 -6.2038 -6.2030 -6.1035 -6.1029 -5.7044 -5.7038 -5.5875 -5.5873 -5.1122 -5.1116 -4.5466 -4.5460 -3.1473 -3.1448 -2.6642 -2.6624 -2.4845 -2.4837 -2.0462 -2.0421 -1.8685 -1.8675 -1.7218 -1.7163 -1.3506 -1.3372 -1.2659 -1.2515 -1.1237 -1.1229 -1.0253 -1.0246 -0.9464 -0.9303 -0.8475 -0.8354 -0.7627 -0.7457 -0.7022 -0.6864 -0.5884 -0.5859 -0.5659 -0.5631 -0.3782 -0.3777 -0.3162 -0.3126 -0.0631 -0.0605 0.7081 0.7110 0.9550 0.9586 1.0126 1.0133 1.1311 1.1319 1.2250 1.2276 1.2663 1.2677 1.3368 1.3413 4.7962 4.7978 4.9172 4.9182 6.0974 6.1224 6.3294 6.4153 6.6573 6.7375 7.3281 7.3375 7.5890 7.5981 8.6056 8.6151 9.5188 9.5235 10.2321 10.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9992 0.5795 0.5321 0.0621 0.0564 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5901 ( 10932 PWs) bands (ev): -24.8001 -24.8001 -24.7759 -24.7759 -21.2338 -21.2338 -20.9476 -20.9476 -20.4885 -20.4885 -20.4882 -20.4882 -19.6321 -19.6321 -19.4789 -19.4789 -19.3478 -19.3478 -19.3423 -19.3423 -19.2826 -19.2826 -19.2672 -19.2672 -18.7687 -18.7687 -18.7518 -18.7518 -18.5844 -18.5844 -18.5411 -18.5411 -18.5052 -18.5052 -18.3419 -18.3419 -18.1699 -18.1699 -18.0818 -18.0818 -15.0960 -15.0960 -15.0871 -15.0871 -8.5647 -8.5647 -8.4695 -8.4695 -8.1774 -8.1774 -8.0870 -8.0870 -6.6947 -6.6947 -6.4351 -6.4351 -6.1720 -6.1720 -6.1145 -6.1145 -5.6999 -5.6999 -5.5898 -5.5898 -5.1756 -5.1756 -4.5218 -4.5218 -3.1719 -3.1719 -2.5987 -2.5987 -2.4769 -2.4769 -2.0925 -2.0925 -1.8700 -1.8700 -1.6306 -1.6306 -1.3785 -1.3785 -1.1395 -1.1395 -1.1204 -1.1204 -1.1109 -1.1109 -1.0209 -1.0209 -0.8698 -0.8698 -0.7525 -0.7525 -0.6610 -0.6610 -0.5667 -0.5667 -0.5536 -0.5536 -0.3439 -0.3439 -0.3314 -0.3314 0.1898 0.1898 0.4331 0.4331 0.9441 0.9441 0.9889 0.9889 1.1319 1.1319 1.1896 1.1896 1.2246 1.2246 1.3497 1.3497 4.8278 4.8278 4.8776 4.8776 6.1845 6.1845 6.5913 6.5913 7.0341 7.0341 7.1959 7.1959 7.5258 7.5258 8.2519 8.2519 9.3532 9.3532 10.1866 10.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9489 0.9489 0.5866 0.5866 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3116-0.0397 ( 10914 PWs) bands (ev): -24.7991 -24.7991 -24.7751 -24.7751 -21.2160 -21.2159 -20.9655 -20.9653 -20.4924 -20.4922 -20.4834 -20.4832 -19.6279 -19.6278 -19.4782 -19.4766 -19.3575 -19.3573 -19.3363 -19.3331 -19.2867 -19.2819 -19.2703 -19.2689 -18.7662 -18.7632 -18.7499 -18.7498 -18.5924 -18.5904 -18.5426 -18.5374 -18.5175 -18.5160 -18.3442 -18.3437 -18.1743 -18.1736 -18.0771 -18.0769 -15.0978 -15.0978 -15.0891 -15.0891 -8.5245 -8.5244 -8.4534 -8.4534 -8.1729 -8.1728 -8.0052 -8.0051 -6.7001 -6.7001 -6.4622 -6.4620 -6.1887 -6.1886 -6.0743 -6.0740 -5.7601 -5.7595 -5.6400 -5.6395 -5.1004 -5.1002 -4.5924 -4.5921 -3.0729 -3.0726 -2.8048 -2.8034 -2.4913 -2.4911 -2.0424 -2.0412 -1.8516 -1.8504 -1.7388 -1.7359 -1.3776 -1.3730 -1.3179 -1.3135 -1.2925 -1.2896 -0.9518 -0.9433 -0.9086 -0.9000 -0.8058 -0.7972 -0.7674 -0.7544 -0.7122 -0.7052 -0.6051 -0.6016 -0.5588 -0.5569 -0.4098 -0.4079 -0.3054 -0.3049 0.0681 0.0699 0.8089 0.8104 0.8627 0.8652 1.0838 1.0849 1.1926 1.1932 1.2432 1.2457 1.2645 1.2660 1.3327 1.3364 4.7728 4.7749 4.9768 4.9778 5.9340 5.9673 6.0621 6.1037 6.5902 6.5910 7.3181 7.3354 7.6440 7.6535 9.1127 9.1157 9.7624 9.7693 10.1943 10.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9371 0.9346 0.2655 0.2310 0.0703 0.0635 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3116 0.2553 ( 10899 PWs) bands (ev): -24.7990 -24.7990 -24.7751 -24.7751 -21.2159 -21.2159 -20.9653 -20.9652 -20.4921 -20.4920 -20.4836 -20.4833 -19.6292 -19.6273 -19.4785 -19.4754 -19.3591 -19.3565 -19.3380 -19.3336 -19.2899 -19.2806 -19.2707 -19.2665 -18.7668 -18.7624 -18.7536 -18.7473 -18.5926 -18.5902 -18.5449 -18.5401 -18.5137 -18.5110 -18.3447 -18.3446 -18.1733 -18.1726 -18.0780 -18.0778 -15.0968 -15.0968 -15.0881 -15.0881 -8.5215 -8.5214 -8.4541 -8.4541 -8.1836 -8.1833 -8.0138 -8.0136 -6.6984 -6.6983 -6.4506 -6.4504 -6.1673 -6.1665 -6.0762 -6.0757 -5.7518 -5.7510 -5.6442 -5.6437 -5.1942 -5.1936 -4.5247 -4.5241 -3.0939 -3.0911 -2.7329 -2.7305 -2.4861 -2.4858 -2.1105 -2.1082 -1.8492 -1.8478 -1.6580 -1.6529 -1.4209 -1.4146 -1.3146 -1.3141 -1.2105 -1.2072 -1.0103 -1.0066 -0.9318 -0.9289 -0.8403 -0.8355 -0.7730 -0.7658 -0.6938 -0.6930 -0.6034 -0.6020 -0.5245 -0.5233 -0.3928 -0.3909 -0.3199 -0.3192 0.1772 0.1793 0.7148 0.7186 0.8906 0.8938 1.0230 1.0250 1.1442 1.1477 1.2191 1.2204 1.2654 1.2693 1.2891 1.2953 4.7850 4.7864 4.9610 4.9619 6.1047 6.1401 6.2566 6.3027 6.6891 6.7139 7.2036 7.2481 7.4745 7.5157 8.9523 8.9582 9.5477 9.5525 10.2255 10.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9975 0.6805 0.6599 0.0660 0.0504 0.0123 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3116-0.6298 ( 10918 PWs) bands (ev): -24.7989 -24.7989 -24.7752 -24.7752 -21.2159 -21.2158 -20.9652 -20.9651 -20.4922 -20.4920 -20.4836 -20.4833 -19.6295 -19.6277 -19.4767 -19.4762 -19.3600 -19.3562 -19.3388 -19.3346 -19.2886 -19.2856 -19.2675 -19.2666 -18.7671 -18.7626 -18.7546 -18.7469 -18.5924 -18.5906 -18.5464 -18.5423 -18.5101 -18.5072 -18.3456 -18.3452 -18.1722 -18.1716 -18.0788 -18.0787 -15.0958 -15.0958 -15.0873 -15.0873 -8.5246 -8.5245 -8.4541 -8.4541 -8.1530 -8.1529 -8.0594 -8.0593 -6.6944 -6.6944 -6.4354 -6.4353 -6.1326 -6.1323 -6.0891 -6.0889 -5.7447 -5.7445 -5.6440 -5.6438 -5.2845 -5.2844 -4.4763 -4.4762 -3.1083 -3.1082 -2.6537 -2.6534 -2.4765 -2.4759 -2.1813 -2.1802 -1.8500 -1.8484 -1.5362 -1.5332 -1.4739 -1.4700 -1.3146 -1.3140 -1.1287 -1.1276 -1.0473 -1.0425 -1.0018 -0.9973 -0.8828 -0.8789 -0.7638 -0.7598 -0.6815 -0.6775 -0.5759 -0.5747 -0.5118 -0.5106 -0.3678 -0.3663 -0.3385 -0.3377 0.3942 0.3973 0.4710 0.4727 0.8839 0.8861 0.9652 0.9654 1.1513 1.1515 1.1984 1.1988 1.2320 1.2336 1.3045 1.3054 4.8074 4.8076 4.9284 4.9287 6.2410 6.2454 6.4894 6.4952 6.8270 6.8391 7.0771 7.1002 7.5453 7.5581 8.4344 8.4371 9.5970 9.6007 10.2650 10.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9967 0.9073 0.9044 0.4517 0.4236 0.0040 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3116-0.3348 ( 10903 PWs) bands (ev): -24.7990 -24.7990 -24.7752 -24.7752 -21.2159 -21.2159 -20.9653 -20.9652 -20.4924 -20.4922 -20.4834 -20.4832 -19.6291 -19.6274 -19.4784 -19.4754 -19.3588 -19.3564 -19.3377 -19.3335 -19.2899 -19.2807 -19.2711 -19.2667 -18.7670 -18.7624 -18.7536 -18.7471 -18.5927 -18.5903 -18.5448 -18.5400 -18.5138 -18.5111 -18.3448 -18.3445 -18.1733 -18.1726 -18.0779 -18.0778 -15.0967 -15.0967 -15.0883 -15.0883 -8.5272 -8.5271 -8.4531 -8.4531 -8.1446 -8.1443 -8.0497 -8.0495 -6.6961 -6.6961 -6.4456 -6.4455 -6.1630 -6.1623 -6.0820 -6.0814 -5.7553 -5.7550 -5.6394 -5.6392 -5.2032 -5.2026 -4.5285 -4.5279 -3.0927 -3.0899 -2.7371 -2.7348 -2.4820 -2.4816 -2.1113 -2.1086 -1.8524 -1.8508 -1.6550 -1.6498 -1.3788 -1.3699 -1.3165 -1.3144 -1.2564 -1.2524 -0.9724 -0.9704 -0.9513 -0.9433 -0.8540 -0.8465 -0.7809 -0.7747 -0.6970 -0.6936 -0.5724 -0.5704 -0.5399 -0.5386 -0.3678 -0.3661 -0.3390 -0.3380 0.1888 0.1912 0.6819 0.6841 0.8876 0.8897 1.0260 1.0270 1.1415 1.1439 1.2287 1.2307 1.2613 1.2702 1.3079 1.3180 4.7942 4.7953 4.9439 4.9445 6.0980 6.1269 6.2653 6.3086 6.6405 6.6719 7.2150 7.2587 7.4864 7.5274 8.8863 8.8953 9.7201 9.7235 10.2694 10.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9981 0.5123 0.4766 0.0872 0.0474 0.0031 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6232-0.0794 ( 10906 PWs) bands (ev): -24.7970 -24.7970 -24.7742 -24.7742 -21.1799 -21.1798 -21.0010 -21.0009 -20.4946 -20.4946 -20.4795 -20.4793 -19.6217 -19.6216 -19.4770 -19.4758 -19.3600 -19.3562 -19.3414 -19.3379 -19.2891 -19.2865 -19.2729 -19.2724 -18.7590 -18.7557 -18.7493 -18.7479 -18.6035 -18.6028 -18.5471 -18.5443 -18.5212 -18.5204 -18.3513 -18.3510 -18.1750 -18.1746 -18.0742 -18.0741 -15.0971 -15.0971 -15.0898 -15.0898 -8.4717 -8.4717 -8.4438 -8.4438 -8.0639 -8.0636 -8.0020 -8.0017 -6.6980 -6.6980 -6.4475 -6.4474 -6.0939 -6.0936 -6.0078 -6.0075 -5.8712 -5.8705 -5.7604 -5.7599 -5.1875 -5.1874 -4.6546 -4.6544 -3.0015 -3.0011 -2.7889 -2.7881 -2.5044 -2.5044 -2.1252 -2.1249 -1.8191 -1.8187 -1.7173 -1.7132 -1.6580 -1.6548 -1.3848 -1.3834 -1.2246 -1.2239 -1.0255 -1.0230 -0.8978 -0.8948 -0.7794 -0.7783 -0.7521 -0.7498 -0.7046 -0.7030 -0.5996 -0.5980 -0.5335 -0.5321 -0.3975 -0.3962 -0.3179 -0.3171 0.5197 0.5244 0.7474 0.7526 0.7631 0.7647 1.1151 1.1181 1.1303 1.1326 1.2133 1.2169 1.2405 1.2421 1.4057 1.4069 4.5868 4.5871 5.0187 5.0195 5.8027 5.8038 6.2414 6.2481 6.7535 6.7557 7.1561 7.1672 7.4747 7.4801 9.5890 9.5962 9.9152 9.9236 10.1767 10.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9993 0.9992 0.7657 0.7144 0.3070 0.2814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6232 0.2156 ( 10894 PWs) bands (ev): -24.7970 -24.7970 -24.7742 -24.7742 -21.1797 -21.1797 -21.0009 -21.0008 -20.4945 -20.4944 -20.4795 -20.4794 -19.6224 -19.6212 -19.4772 -19.4750 -19.3596 -19.3566 -19.3433 -19.3385 -19.2939 -19.2904 -19.2692 -19.2681 -18.7586 -18.7556 -18.7503 -18.7479 -18.6039 -18.6024 -18.5501 -18.5472 -18.5180 -18.5156 -18.3513 -18.3508 -18.1752 -18.1749 -18.0741 -18.0741 -15.0962 -15.0962 -15.0888 -15.0888 -8.4666 -8.4666 -8.4403 -8.4403 -8.0931 -8.0928 -7.9943 -7.9941 -6.6965 -6.6964 -6.4433 -6.4432 -6.0780 -6.0773 -6.0088 -6.0084 -5.8516 -5.8505 -5.7647 -5.7643 -5.3315 -5.3309 -4.5176 -4.5172 -3.0044 -3.0015 -2.7285 -2.7257 -2.4953 -2.4949 -2.2223 -2.2215 -1.8088 -1.8086 -1.6830 -1.6745 -1.6347 -1.6260 -1.4099 -1.4074 -1.1584 -1.1575 -1.0102 -1.0071 -0.9191 -0.9175 -0.8328 -0.8268 -0.7689 -0.7646 -0.7232 -0.7212 -0.5838 -0.5831 -0.5069 -0.5052 -0.3951 -0.3934 -0.3448 -0.3438 0.5393 0.5443 0.7082 0.7124 0.8042 0.8061 1.0784 1.0800 1.1278 1.1297 1.2157 1.2167 1.2376 1.2396 1.3006 1.3026 4.6461 4.6500 5.0155 5.0160 5.8898 5.9107 6.4333 6.4508 6.7830 6.8045 6.9959 7.0256 7.4215 7.4642 9.3170 9.3223 9.8101 9.8186 10.2283 10.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9993 0.7319 0.7182 0.3533 0.3199 0.0053 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6232-0.6696 ( 10882 PWs) bands (ev): -24.7969 -24.7969 -24.7742 -24.7742 -21.1796 -21.1796 -21.0008 -21.0007 -20.4944 -20.4943 -20.4795 -20.4794 -19.6225 -19.6214 -19.4761 -19.4756 -19.3583 -19.3579 -19.3453 -19.3386 -19.2967 -19.2939 -19.2666 -19.2654 -18.7577 -18.7567 -18.7508 -18.7481 -18.6034 -18.6029 -18.5521 -18.5499 -18.5144 -18.5125 -18.3511 -18.3509 -18.1754 -18.1750 -18.0741 -18.0740 -15.0952 -15.0952 -15.0879 -15.0879 -8.4622 -8.4622 -8.4382 -8.4382 -8.0947 -8.0947 -8.0125 -8.0125 -6.6937 -6.6937 -6.4359 -6.4358 -6.0467 -6.0462 -6.0245 -6.0240 -5.8276 -5.8273 -5.7625 -5.7623 -5.4586 -5.4586 -4.4176 -4.4175 -3.0016 -3.0015 -2.6329 -2.6326 -2.4856 -2.4844 -2.3431 -2.3420 -1.8035 -1.8029 -1.6702 -1.6694 -1.5635 -1.5619 -1.4167 -1.4157 -1.1372 -1.1355 -1.0047 -1.0023 -0.9128 -0.9099 -0.8757 -0.8748 -0.7894 -0.7862 -0.7305 -0.7283 -0.5550 -0.5542 -0.4933 -0.4918 -0.4092 -0.4080 -0.3655 -0.3644 0.5585 0.5592 0.6734 0.6750 0.8369 0.8379 0.9908 0.9911 1.1367 1.1377 1.2115 1.2133 1.2248 1.2252 1.2670 1.2683 4.7103 4.7104 5.0003 5.0005 6.0918 6.0941 6.4138 6.4154 6.7289 6.7359 7.0501 7.0635 7.5698 7.5801 8.7488 8.7516 9.9380 9.9440 10.2795 10.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9988 0.7885 0.7660 0.5832 0.5770 0.0592 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6232-0.3745 ( 10894 PWs) bands (ev): -24.7970 -24.7970 -24.7743 -24.7743 -21.1797 -21.1797 -21.0009 -21.0008 -20.4945 -20.4945 -20.4795 -20.4793 -19.6223 -19.6212 -19.4772 -19.4750 -19.3598 -19.3565 -19.3434 -19.3380 -19.2936 -19.2904 -19.2694 -19.2684 -18.7587 -18.7558 -18.7502 -18.7478 -18.6039 -18.6024 -18.5502 -18.5472 -18.5180 -18.5156 -18.3514 -18.3509 -18.1752 -18.1748 -18.0741 -18.0740 -15.0961 -15.0961 -15.0889 -15.0889 -8.4678 -8.4678 -8.4415 -8.4415 -8.0583 -8.0580 -8.0274 -8.0272 -6.6953 -6.6953 -6.4397 -6.4397 -6.0682 -6.0676 -6.0195 -6.0186 -5.8568 -5.8566 -5.7581 -5.7577 -5.3393 -5.3387 -4.5199 -4.5194 -3.0023 -2.9997 -2.7278 -2.7253 -2.4938 -2.4935 -2.2242 -2.2234 -1.8117 -1.8111 -1.6770 -1.6690 -1.6317 -1.6239 -1.3774 -1.3755 -1.2124 -1.2115 -1.0041 -1.0030 -0.9056 -0.9009 -0.8355 -0.8301 -0.7764 -0.7696 -0.7073 -0.7068 -0.5621 -0.5585 -0.5307 -0.5294 -0.3969 -0.3961 -0.3439 -0.3427 0.5454 0.5498 0.6844 0.6874 0.8011 0.8015 1.0720 1.0728 1.1405 1.1437 1.2112 1.2126 1.2368 1.2374 1.3270 1.3316 4.6413 4.6449 5.0039 5.0044 5.8978 5.9181 6.4361 6.4507 6.7668 6.7859 6.9853 7.0168 7.4361 7.4759 9.2164 9.2234 9.9841 9.9913 10.2421 10.2587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9982 0.7914 0.7742 0.3672 0.3560 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2389-0.0397 ( 10914 PWs) bands (ev): -24.7991 -24.7991 -24.7751 -24.7751 -21.2160 -21.2159 -20.9655 -20.9653 -20.4924 -20.4922 -20.4834 -20.4832 -19.6279 -19.6278 -19.4782 -19.4766 -19.3575 -19.3572 -19.3363 -19.3331 -19.2867 -19.2819 -19.2703 -19.2689 -18.7662 -18.7632 -18.7499 -18.7498 -18.5924 -18.5904 -18.5426 -18.5374 -18.5175 -18.5160 -18.3442 -18.3437 -18.1743 -18.1736 -18.0771 -18.0769 -15.0978 -15.0978 -15.0891 -15.0891 -8.5245 -8.5244 -8.4534 -8.4534 -8.1729 -8.1728 -8.0052 -8.0051 -6.7001 -6.7001 -6.4622 -6.4620 -6.1887 -6.1886 -6.0743 -6.0740 -5.7601 -5.7595 -5.6400 -5.6395 -5.1004 -5.1002 -4.5924 -4.5921 -3.0729 -3.0726 -2.8048 -2.8034 -2.4913 -2.4911 -2.0424 -2.0412 -1.8516 -1.8504 -1.7388 -1.7359 -1.3776 -1.3730 -1.3179 -1.3135 -1.2925 -1.2896 -0.9518 -0.9433 -0.9086 -0.9000 -0.8058 -0.7972 -0.7674 -0.7544 -0.7122 -0.7052 -0.6051 -0.6016 -0.5588 -0.5569 -0.4098 -0.4079 -0.3054 -0.3049 0.0681 0.0699 0.8089 0.8104 0.8627 0.8652 1.0838 1.0849 1.1926 1.1932 1.2432 1.2457 1.2645 1.2660 1.3327 1.3364 4.7728 4.7749 4.9768 4.9778 5.9340 5.9673 6.0621 6.1037 6.5902 6.5910 7.3181 7.3354 7.6440 7.6535 9.1127 9.1157 9.7624 9.7693 10.1943 10.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9371 0.9346 0.2655 0.2311 0.0703 0.0635 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2389 0.2553 ( 10899 PWs) bands (ev): -24.7990 -24.7990 -24.7751 -24.7751 -21.2159 -21.2159 -20.9653 -20.9652 -20.4921 -20.4920 -20.4836 -20.4833 -19.6292 -19.6273 -19.4785 -19.4754 -19.3591 -19.3565 -19.3380 -19.3336 -19.2899 -19.2806 -19.2707 -19.2665 -18.7668 -18.7624 -18.7536 -18.7473 -18.5926 -18.5902 -18.5449 -18.5401 -18.5137 -18.5110 -18.3447 -18.3446 -18.1733 -18.1726 -18.0780 -18.0778 -15.0968 -15.0968 -15.0881 -15.0881 -8.5215 -8.5214 -8.4541 -8.4541 -8.1836 -8.1833 -8.0138 -8.0136 -6.6984 -6.6983 -6.4506 -6.4504 -6.1673 -6.1665 -6.0762 -6.0757 -5.7518 -5.7510 -5.6442 -5.6437 -5.1942 -5.1936 -4.5247 -4.5241 -3.0939 -3.0911 -2.7329 -2.7305 -2.4861 -2.4858 -2.1105 -2.1082 -1.8492 -1.8478 -1.6580 -1.6529 -1.4209 -1.4146 -1.3146 -1.3141 -1.2105 -1.2072 -1.0103 -1.0066 -0.9318 -0.9289 -0.8403 -0.8355 -0.7730 -0.7658 -0.6938 -0.6930 -0.6034 -0.6020 -0.5245 -0.5233 -0.3928 -0.3909 -0.3199 -0.3192 0.1772 0.1793 0.7148 0.7186 0.8906 0.8937 1.0230 1.0250 1.1442 1.1477 1.2191 1.2204 1.2654 1.2693 1.2891 1.2953 4.7850 4.7864 4.9610 4.9619 6.1047 6.1401 6.2566 6.3027 6.6891 6.7139 7.2036 7.2481 7.4745 7.5157 8.9523 8.9582 9.5477 9.5525 10.2255 10.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9975 0.6805 0.6598 0.0660 0.0505 0.0123 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2389-0.6298 ( 10918 PWs) bands (ev): -24.7989 -24.7989 -24.7752 -24.7752 -21.2159 -21.2158 -20.9652 -20.9651 -20.4922 -20.4920 -20.4836 -20.4833 -19.6295 -19.6277 -19.4767 -19.4762 -19.3600 -19.3562 -19.3388 -19.3346 -19.2886 -19.2856 -19.2675 -19.2666 -18.7671 -18.7626 -18.7546 -18.7469 -18.5924 -18.5906 -18.5464 -18.5423 -18.5101 -18.5072 -18.3456 -18.3452 -18.1722 -18.1716 -18.0788 -18.0787 -15.0958 -15.0958 -15.0873 -15.0873 -8.5246 -8.5245 -8.4541 -8.4541 -8.1530 -8.1529 -8.0594 -8.0593 -6.6944 -6.6944 -6.4354 -6.4353 -6.1326 -6.1323 -6.0891 -6.0889 -5.7447 -5.7445 -5.6440 -5.6438 -5.2845 -5.2844 -4.4763 -4.4762 -3.1083 -3.1082 -2.6537 -2.6534 -2.4765 -2.4759 -2.1813 -2.1802 -1.8500 -1.8484 -1.5362 -1.5332 -1.4739 -1.4700 -1.3146 -1.3140 -1.1287 -1.1276 -1.0473 -1.0425 -1.0018 -0.9973 -0.8828 -0.8789 -0.7638 -0.7598 -0.6815 -0.6775 -0.5759 -0.5747 -0.5118 -0.5106 -0.3678 -0.3663 -0.3385 -0.3377 0.3942 0.3973 0.4710 0.4727 0.8839 0.8861 0.9652 0.9654 1.1513 1.1515 1.1983 1.1988 1.2320 1.2336 1.3045 1.3054 4.8074 4.8076 4.9284 4.9287 6.2410 6.2454 6.4894 6.4952 6.8270 6.8391 7.0771 7.1002 7.5453 7.5581 8.4344 8.4371 9.5970 9.6007 10.2650 10.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9967 0.9073 0.9045 0.4517 0.4236 0.0040 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2389-0.3348 ( 10903 PWs) bands (ev): -24.7990 -24.7990 -24.7752 -24.7752 -21.2159 -21.2159 -20.9653 -20.9652 -20.4924 -20.4922 -20.4834 -20.4832 -19.6291 -19.6274 -19.4784 -19.4754 -19.3588 -19.3564 -19.3377 -19.3335 -19.2899 -19.2807 -19.2711 -19.2667 -18.7670 -18.7624 -18.7536 -18.7471 -18.5927 -18.5903 -18.5448 -18.5400 -18.5138 -18.5111 -18.3448 -18.3445 -18.1733 -18.1726 -18.0779 -18.0778 -15.0967 -15.0967 -15.0883 -15.0883 -8.5272 -8.5271 -8.4531 -8.4531 -8.1446 -8.1443 -8.0497 -8.0495 -6.6961 -6.6961 -6.4456 -6.4455 -6.1630 -6.1623 -6.0820 -6.0814 -5.7553 -5.7550 -5.6394 -5.6392 -5.2032 -5.2026 -4.5285 -4.5279 -3.0927 -3.0899 -2.7371 -2.7348 -2.4820 -2.4816 -2.1113 -2.1086 -1.8524 -1.8508 -1.6550 -1.6498 -1.3788 -1.3699 -1.3165 -1.3144 -1.2564 -1.2524 -0.9724 -0.9704 -0.9513 -0.9433 -0.8540 -0.8465 -0.7809 -0.7747 -0.6970 -0.6936 -0.5724 -0.5704 -0.5399 -0.5386 -0.3678 -0.3661 -0.3390 -0.3380 0.1888 0.1912 0.6819 0.6841 0.8876 0.8897 1.0260 1.0270 1.1416 1.1439 1.2287 1.2307 1.2613 1.2702 1.3079 1.3180 4.7942 4.7953 4.9439 4.9445 6.0980 6.1269 6.2653 6.3086 6.6405 6.6719 7.2150 7.2587 7.4864 7.5274 8.8863 8.8953 9.7201 9.7235 10.2694 10.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9981 0.5124 0.4766 0.0872 0.0474 0.0031 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0727-0.0794 ( 10922 PWs) bands (ev): -24.7998 -24.7998 -24.7763 -24.7763 -21.2338 -21.2338 -20.9479 -20.9479 -20.4966 -20.4965 -20.4799 -20.4797 -19.6310 -19.6310 -19.4803 -19.4801 -19.3475 -19.3462 -19.3416 -19.3407 -19.2830 -19.2817 -19.2675 -19.2664 -18.7672 -18.7670 -18.7523 -18.7523 -18.5844 -18.5842 -18.5369 -18.5367 -18.5142 -18.5141 -18.3394 -18.3393 -18.1757 -18.1755 -18.0771 -18.0768 -15.0969 -15.0969 -15.0893 -15.0893 -8.5600 -8.5599 -8.4736 -8.4736 -8.2046 -8.2043 -8.0227 -8.0225 -6.7010 -6.7010 -6.4634 -6.4633 -6.2296 -6.2294 -6.1059 -6.1056 -5.6986 -5.6976 -5.5961 -5.5951 -5.0450 -5.0448 -4.5775 -4.5775 -3.1124 -3.1122 -2.7176 -2.7173 -2.4897 -2.4895 -1.9927 -1.9895 -1.8702 -1.8630 -1.8018 -1.7995 -1.3538 -1.3457 -1.2669 -1.2605 -1.1246 -1.1228 -0.9994 -0.9921 -0.9218 -0.9150 -0.8430 -0.8227 -0.7828 -0.7728 -0.6977 -0.6917 -0.6180 -0.6174 -0.5617 -0.5574 -0.3977 -0.3975 -0.3115 -0.3070 -0.1840 -0.1801 0.8301 0.8330 0.9344 0.9388 1.0924 1.0948 1.2120 1.2161 1.2272 1.2297 1.2784 1.2824 1.3446 1.3492 4.7934 4.7950 4.9329 4.9342 5.8694 5.8743 6.2047 6.2118 6.5383 6.5407 7.3714 7.3847 7.7835 7.8001 8.8919 8.8981 9.7220 9.7315 10.1097 10.1105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.7824 0.7270 0.5408 0.4950 0.0265 0.0199 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0727 0.2156 ( 10905 PWs) bands (ev): -24.7997 -24.7997 -24.7762 -24.7762 -21.2338 -21.2338 -20.9477 -20.9477 -20.4963 -20.4962 -20.4801 -20.4799 -19.6325 -19.6305 -19.4820 -19.4773 -19.3486 -19.3468 -19.3444 -19.3397 -19.2873 -19.2743 -19.2714 -19.2650 -18.7693 -18.7658 -18.7552 -18.7495 -18.5859 -18.5826 -18.5404 -18.5381 -18.5100 -18.5085 -18.3406 -18.3406 -18.1741 -18.1735 -18.0787 -18.0784 -15.0960 -15.0960 -15.0883 -15.0883 -8.5520 -8.5520 -8.4804 -8.4804 -8.2305 -8.2301 -8.0160 -8.0159 -6.7014 -6.7013 -6.4524 -6.4522 -6.2060 -6.2052 -6.1066 -6.1061 -5.6932 -5.6922 -5.6000 -5.5993 -5.1052 -5.1046 -4.5388 -4.5382 -3.1418 -3.1396 -2.6515 -2.6503 -2.4902 -2.4891 -2.0328 -2.0307 -1.8632 -1.8592 -1.7431 -1.7383 -1.3609 -1.3518 -1.2455 -1.2358 -1.1274 -1.1232 -1.0920 -1.0885 -0.9218 -0.9180 -0.8508 -0.8396 -0.7400 -0.7188 -0.6911 -0.6781 -0.6214 -0.6209 -0.5599 -0.5569 -0.4131 -0.4128 -0.2917 -0.2904 -0.0499 -0.0477 0.7322 0.7371 0.9376 0.9429 1.0394 1.0410 1.1248 1.1263 1.2258 1.2318 1.2671 1.2735 1.3225 1.3229 4.7890 4.7893 4.9232 4.9249 6.0770 6.1023 6.3391 6.4199 6.6796 6.7534 7.3080 7.3276 7.5794 7.5975 8.7905 8.7937 9.3460 9.3491 10.0933 10.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.5659 0.4558 0.0588 0.0376 0.0011 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0727-0.6696 ( 10907 PWs) bands (ev): -24.7996 -24.7996 -24.7764 -24.7764 -21.2338 -21.2338 -20.9476 -20.9476 -20.4964 -20.4962 -20.4801 -20.4799 -19.6321 -19.6320 -19.4792 -19.4790 -19.3491 -19.3461 -19.3446 -19.3416 -19.2834 -19.2820 -19.2669 -19.2664 -18.7693 -18.7679 -18.7525 -18.7510 -18.5845 -18.5844 -18.5411 -18.5410 -18.5052 -18.5051 -18.3419 -18.3418 -18.1721 -18.1719 -18.0801 -18.0799 -15.0949 -15.0949 -15.0875 -15.0875 -8.5605 -8.5604 -8.4798 -8.4798 -8.1903 -8.1901 -8.0697 -8.0696 -6.6968 -6.6967 -6.4346 -6.4345 -6.1679 -6.1676 -6.1211 -6.1209 -5.6939 -5.6937 -5.5966 -5.5963 -5.1705 -5.1705 -4.5156 -4.5155 -3.1680 -3.1676 -2.5974 -2.5967 -2.4808 -2.4807 -2.0753 -2.0734 -1.8614 -1.8586 -1.6670 -1.6657 -1.3717 -1.3689 -1.1828 -1.1775 -1.1245 -1.1231 -1.0947 -1.0884 -0.9880 -0.9855 -0.8885 -0.8842 -0.7278 -0.7266 -0.7006 -0.6966 -0.6109 -0.6066 -0.5222 -0.5198 -0.3784 -0.3769 -0.3084 -0.3069 0.1989 0.1997 0.4555 0.4560 0.9437 0.9450 0.9833 0.9836 1.1344 1.1367 1.1973 1.1990 1.2195 1.2203 1.3432 1.3441 4.8193 4.8205 4.8860 4.8872 6.1752 6.1763 6.5792 6.5886 7.0107 7.0263 7.1861 7.2002 7.5369 7.5470 8.3371 8.3422 9.2866 9.2913 10.1280 10.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9989 0.9135 0.9031 0.6746 0.6604 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0727-0.3745 ( 10899 PWs) bands (ev): -24.7996 -24.7996 -24.7764 -24.7764 -21.2338 -21.2338 -20.9477 -20.9477 -20.4967 -20.4965 -20.4799 -20.4797 -19.6325 -19.6306 -19.4819 -19.4773 -19.3470 -19.3462 -19.3434 -19.3411 -19.2876 -19.2750 -19.2720 -19.2650 -18.7698 -18.7651 -18.7557 -18.7490 -18.5861 -18.5829 -18.5402 -18.5380 -18.5102 -18.5088 -18.3406 -18.3405 -18.1740 -18.1737 -18.0785 -18.0783 -15.0958 -15.0958 -15.0885 -15.0885 -8.5671 -8.5670 -8.4735 -8.4735 -8.1472 -8.1469 -8.0948 -8.0946 -6.6964 -6.6964 -6.4435 -6.4434 -6.2015 -6.2006 -6.1143 -6.1137 -5.6995 -5.6992 -5.5930 -5.5924 -5.1167 -5.1160 -4.5474 -4.5468 -3.1424 -3.1398 -2.6704 -2.6683 -2.4809 -2.4802 -2.0334 -2.0275 -1.8645 -1.8611 -1.7392 -1.7354 -1.3142 -1.3015 -1.2616 -1.2465 -1.1236 -1.1228 -1.0023 -0.9882 -0.9694 -0.9635 -0.9007 -0.8855 -0.8014 -0.7935 -0.7052 -0.6948 -0.5838 -0.5800 -0.5501 -0.5458 -0.3579 -0.3568 -0.3339 -0.3325 -0.0091 -0.0073 0.7072 0.7092 0.9518 0.9543 0.9979 1.0007 1.1501 1.1515 1.2248 1.2265 1.2488 1.2503 1.3509 1.3564 4.8266 4.8293 4.8947 4.8965 6.0562 6.0808 6.2880 6.3796 6.6051 6.6902 7.3495 7.3687 7.5986 7.6201 8.7350 8.7522 9.5849 9.5906 10.1771 10.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9967 0.5841 0.5532 0.1939 0.1770 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3842-0.1191 ( 10911 PWs) bands (ev): -24.7983 -24.7983 -24.7760 -24.7760 -21.2160 -21.2159 -20.9655 -20.9653 -20.4984 -20.4983 -20.4770 -20.4768 -19.6277 -19.6277 -19.4784 -19.4770 -19.3577 -19.3573 -19.3365 -19.3336 -19.2870 -19.2821 -19.2698 -19.2684 -18.7663 -18.7634 -18.7498 -18.7497 -18.5924 -18.5903 -18.5426 -18.5375 -18.5174 -18.5159 -18.3442 -18.3437 -18.1770 -18.1764 -18.0747 -18.0745 -15.0959 -15.0959 -15.0900 -15.0900 -8.5322 -8.5321 -8.4598 -8.4598 -8.1454 -8.1451 -8.0195 -8.0193 -6.6995 -6.6994 -6.4497 -6.4496 -6.1964 -6.1963 -6.0841 -6.0837 -5.7388 -5.7376 -5.6644 -5.6633 -5.0997 -5.0995 -4.5936 -4.5934 -3.0690 -3.0686 -2.7965 -2.7953 -2.4880 -2.4876 -2.0347 -2.0335 -1.8402 -1.8390 -1.7557 -1.7533 -1.3641 -1.3596 -1.3164 -1.3149 -1.2341 -1.2321 -1.0448 -1.0386 -0.9391 -0.9324 -0.8021 -0.7999 -0.7859 -0.7841 -0.6746 -0.6715 -0.6111 -0.6076 -0.5484 -0.5473 -0.3995 -0.3987 -0.3256 -0.3248 0.0998 0.1019 0.8131 0.8160 0.8539 0.8572 1.1160 1.1184 1.1915 1.1938 1.2378 1.2401 1.2560 1.2578 1.3425 1.3471 4.7864 4.7889 4.9496 4.9512 5.9448 5.9824 6.0521 6.0977 6.4829 6.4849 7.3381 7.3565 7.6480 7.6632 9.2828 9.2880 9.7899 9.8014 10.1252 10.1413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9418 0.9316 0.3498 0.3120 0.1241 0.1100 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3842 0.1759 ( 10917 PWs) bands (ev): -24.7983 -24.7983 -24.7759 -24.7759 -21.2160 -21.2159 -20.9653 -20.9652 -20.4981 -20.4981 -20.4771 -20.4769 -19.6290 -19.6272 -19.4787 -19.4756 -19.3597 -19.3566 -19.3380 -19.3345 -19.2904 -19.2807 -19.2698 -19.2659 -18.7668 -18.7626 -18.7533 -18.7474 -18.5926 -18.5902 -18.5449 -18.5401 -18.5137 -18.5110 -18.3447 -18.3445 -18.1761 -18.1754 -18.0757 -18.0754 -15.0951 -15.0951 -15.0890 -15.0890 -8.5226 -8.5226 -8.4631 -8.4631 -8.1836 -8.1833 -8.0044 -8.0043 -6.7003 -6.7002 -6.4452 -6.4450 -6.1710 -6.1702 -6.0829 -6.0825 -5.7300 -5.7289 -5.6680 -5.6673 -5.1889 -5.1883 -4.5191 -4.5184 -3.0895 -3.0869 -2.7226 -2.7203 -2.4889 -2.4885 -2.0951 -2.0931 -1.8300 -1.8290 -1.6944 -1.6903 -1.4394 -1.4354 -1.3186 -1.3182 -1.1310 -1.1246 -1.0832 -1.0762 -0.9406 -0.9348 -0.8411 -0.8282 -0.7666 -0.7584 -0.7051 -0.7019 -0.6292 -0.6261 -0.5235 -0.5224 -0.4088 -0.4077 -0.3181 -0.3170 0.2044 0.2061 0.7473 0.7526 0.8927 0.8957 1.0408 1.0448 1.1534 1.1585 1.2026 1.2042 1.2456 1.2498 1.2883 1.2899 4.7877 4.7898 4.9564 4.9583 6.1011 6.1453 6.2297 6.2874 6.6483 6.6761 7.2067 7.2616 7.4851 7.5413 9.2099 9.2154 9.3956 9.3997 10.0593 10.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9946 0.8771 0.8638 0.2323 0.1823 0.0130 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3842-0.7093 ( 10916 PWs) bands (ev): -24.7982 -24.7982 -24.7759 -24.7759 -21.2159 -21.2158 -20.9652 -20.9650 -20.4981 -20.4980 -20.4772 -20.4770 -19.6294 -19.6276 -19.4770 -19.4764 -19.3607 -19.3564 -19.3388 -19.3355 -19.2886 -19.2859 -19.2667 -19.2660 -18.7670 -18.7626 -18.7543 -18.7468 -18.5924 -18.5906 -18.5464 -18.5423 -18.5101 -18.5072 -18.3456 -18.3452 -18.1749 -18.1744 -18.0765 -18.0764 -15.0941 -15.0941 -15.0882 -15.0882 -8.5208 -8.5207 -8.4664 -8.4663 -8.1659 -8.1658 -8.0395 -8.0394 -6.6971 -6.6971 -6.4345 -6.4345 -6.1264 -6.1258 -6.1000 -6.0996 -5.7303 -5.7300 -5.6584 -5.6580 -5.2794 -5.2794 -4.4673 -4.4672 -3.1028 -3.1025 -2.6435 -2.6430 -2.4829 -2.4822 -2.1614 -2.1604 -1.8293 -1.8277 -1.6062 -1.6041 -1.4756 -1.4719 -1.3191 -1.3184 -1.1613 -1.1600 -1.0152 -1.0131 -0.9368 -0.9333 -0.8890 -0.8801 -0.7713 -0.7676 -0.7090 -0.7037 -0.6295 -0.6272 -0.4898 -0.4883 -0.3914 -0.3891 -0.3457 -0.3443 0.4076 0.4101 0.5382 0.5392 0.8990 0.9013 0.9510 0.9518 1.1449 1.1454 1.1817 1.1825 1.2250 1.2254 1.3052 1.3065 4.8061 4.8064 4.9359 4.9362 6.2352 6.2407 6.4782 6.4856 6.7977 6.8085 7.0803 7.1069 7.5546 7.5713 8.5623 8.5681 9.5346 9.5420 10.0809 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9979 0.9709 0.9692 0.5804 0.5727 0.0038 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3842-0.4142 ( 10906 PWs) bands (ev): -24.7981 -24.7981 -24.7760 -24.7760 -21.2160 -21.2159 -20.9653 -20.9652 -20.4983 -20.4982 -20.4770 -20.4768 -19.6290 -19.6273 -19.4787 -19.4757 -19.3593 -19.3564 -19.3376 -19.3342 -19.2904 -19.2808 -19.2704 -19.2662 -18.7670 -18.7626 -18.7533 -18.7471 -18.5926 -18.5903 -18.5448 -18.5401 -18.5138 -18.5111 -18.3448 -18.3445 -18.1760 -18.1754 -18.0755 -18.0754 -15.0949 -15.0948 -15.0892 -15.0892 -8.5315 -8.5314 -8.4615 -8.4615 -8.1012 -8.1010 -8.0819 -8.0817 -6.6964 -6.6963 -6.4380 -6.4379 -6.1622 -6.1615 -6.0936 -6.0930 -5.7394 -5.7387 -5.6572 -5.6562 -5.2025 -5.2018 -4.5259 -4.5253 -3.0875 -3.0848 -2.7299 -2.7278 -2.4822 -2.4817 -2.0950 -2.0923 -1.8378 -1.8362 -1.6898 -1.6855 -1.3714 -1.3629 -1.3208 -1.3165 -1.2366 -1.2337 -1.0063 -0.9973 -0.9216 -0.9172 -0.8899 -0.8840 -0.8048 -0.8018 -0.6791 -0.6747 -0.5894 -0.5853 -0.5343 -0.5308 -0.3855 -0.3842 -0.3372 -0.3360 0.2235 0.2258 0.6952 0.6977 0.8839 0.8855 1.0383 1.0403 1.1575 1.1594 1.2294 1.2334 1.2426 1.2444 1.3108 1.3192 4.8053 4.8066 4.9268 4.9269 6.0909 6.1204 6.2476 6.2986 6.5743 6.6137 7.2215 7.2740 7.5065 7.5607 8.9881 8.9992 9.7509 9.7542 10.1587 10.1751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9942 0.4996 0.4268 0.2753 0.2497 0.0025 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8621 0.0397 ( 10902 PWs) bands (ev): -24.7967 -24.7967 -24.7746 -24.7746 -21.1799 -21.1798 -21.0010 -21.0009 -20.4968 -20.4967 -20.4772 -20.4771 -19.6216 -19.6216 -19.4770 -19.4760 -19.3600 -19.3561 -19.3417 -19.3380 -19.2892 -19.2868 -19.2727 -19.2721 -18.7590 -18.7557 -18.7492 -18.7480 -18.6035 -18.6028 -18.5471 -18.5444 -18.5212 -18.5203 -18.3513 -18.3509 -18.1760 -18.1757 -18.0733 -18.0732 -15.0963 -15.0963 -15.0903 -15.0903 -8.4738 -8.4738 -8.4471 -8.4471 -8.0485 -8.0482 -8.0116 -8.0113 -6.6977 -6.6976 -6.4432 -6.4431 -6.1027 -6.1025 -6.0092 -6.0089 -5.8508 -5.8502 -5.7798 -5.7793 -5.1850 -5.1848 -4.6565 -4.6564 -3.0025 -3.0023 -2.7824 -2.7817 -2.5038 -2.5033 -2.1222 -2.1217 -1.8088 -1.8083 -1.7305 -1.7271 -1.6621 -1.6596 -1.3720 -1.3713 -1.1853 -1.1842 -1.0405 -1.0386 -0.9438 -0.9423 -0.7888 -0.7857 -0.7485 -0.7459 -0.6892 -0.6872 -0.5923 -0.5915 -0.5566 -0.5554 -0.3907 -0.3887 -0.3212 -0.3195 0.5174 0.5221 0.7518 0.7558 0.7598 0.7620 1.1329 1.1352 1.1457 1.1470 1.2158 1.2185 1.2353 1.2365 1.4007 1.4027 4.5802 4.5808 5.0081 5.0085 5.8277 5.8287 6.2392 6.2435 6.7053 6.7068 7.1597 7.1678 7.4828 7.4861 9.5688 9.5834 9.9703 9.9920 10.1769 10.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.9979 0.9977 0.7301 0.6897 0.3938 0.3728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8621 0.3348 ( 10904 PWs) bands (ev): -24.7967 -24.7967 -24.7745 -24.7745 -21.1798 -21.1797 -21.0009 -21.0008 -20.4966 -20.4965 -20.4772 -20.4771 -19.6223 -19.6212 -19.4773 -19.4751 -19.3596 -19.3568 -19.3434 -19.3386 -19.2938 -19.2906 -19.2690 -19.2680 -18.7586 -18.7557 -18.7503 -18.7480 -18.6039 -18.6024 -18.5501 -18.5472 -18.5180 -18.5156 -18.3513 -18.3508 -18.1762 -18.1759 -18.0733 -18.0732 -15.0955 -15.0955 -15.0892 -15.0892 -8.4675 -8.4675 -8.4448 -8.4447 -8.0846 -8.0843 -7.9976 -7.9974 -6.6971 -6.6971 -6.4396 -6.4395 -6.0815 -6.0810 -6.0128 -6.0125 -5.8301 -5.8293 -5.7847 -5.7844 -5.3312 -5.3305 -4.5165 -4.5160 -3.0034 -3.0007 -2.7216 -2.7191 -2.4958 -2.4957 -2.2169 -2.2162 -1.7992 -1.7990 -1.6897 -1.6818 -1.6418 -1.6343 -1.4246 -1.4226 -1.1132 -1.1108 -1.0062 -1.0007 -0.9790 -0.9747 -0.8085 -0.8055 -0.7693 -0.7679 -0.7227 -0.7209 -0.5922 -0.5903 -0.5156 -0.5141 -0.4009 -0.4000 -0.3446 -0.3438 0.5483 0.5538 0.7046 0.7088 0.8097 0.8119 1.1103 1.1146 1.1314 1.1341 1.2123 1.2129 1.2282 1.2284 1.2886 1.2922 4.6437 4.6475 5.0082 5.0087 5.9030 5.9238 6.4250 6.4411 6.7512 6.7701 7.0008 7.0319 7.4360 7.4799 9.3125 9.3192 9.9122 9.9217 10.1151 10.1271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9991 0.7777 0.7706 0.5217 0.5184 0.0127 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8621-0.5504 ( 10903 PWs) bands (ev): -24.7967 -24.7967 -24.7745 -24.7745 -21.1796 -21.1796 -21.0008 -21.0007 -20.4965 -20.4964 -20.4772 -20.4771 -19.6225 -19.6213 -19.4763 -19.4756 -19.3586 -19.3583 -19.3451 -19.3389 -19.2967 -19.2939 -19.2660 -19.2654 -18.7576 -18.7566 -18.7508 -18.7482 -18.6034 -18.6028 -18.5521 -18.5499 -18.5144 -18.5125 -18.3511 -18.3509 -18.1763 -18.1761 -18.0732 -18.0731 -15.0946 -15.0946 -15.0882 -15.0882 -8.4604 -8.4604 -8.4442 -8.4442 -8.0975 -8.0975 -8.0057 -8.0057 -6.6953 -6.6952 -6.4351 -6.4350 -6.0429 -6.0423 -6.0327 -6.0321 -5.8069 -5.8064 -5.7814 -5.7810 -5.4574 -5.4574 -4.4135 -4.4134 -2.9995 -2.9993 -2.6242 -2.6236 -2.4883 -2.4876 -2.3376 -2.3370 -1.7928 -1.7924 -1.6749 -1.6744 -1.5636 -1.5627 -1.4668 -1.4658 -1.1021 -1.0982 -1.0121 -1.0056 -0.9255 -0.9180 -0.8497 -0.8397 -0.7958 -0.7913 -0.7374 -0.7345 -0.5854 -0.5846 -0.4828 -0.4817 -0.4047 -0.4030 -0.3856 -0.3836 0.5871 0.5883 0.6715 0.6729 0.8794 0.8809 0.9826 0.9838 1.1070 1.1072 1.1983 1.1989 1.2268 1.2273 1.2704 1.2713 4.7134 4.7136 5.0014 5.0016 6.0875 6.0890 6.4113 6.4124 6.7219 6.7283 7.0497 7.0674 7.5704 7.5836 8.8016 8.8048 9.9477 9.9535 10.1565 10.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9078 0.9041 0.5476 0.5383 0.0467 0.0438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.8621-0.2553 ( 10910 PWs) bands (ev): -24.7967 -24.7967 -24.7746 -24.7746 -21.1798 -21.1797 -21.0009 -21.0008 -20.4966 -20.4966 -20.4772 -20.4771 -19.6223 -19.6212 -19.4773 -19.4752 -19.3598 -19.3568 -19.3435 -19.3383 -19.2937 -19.2906 -19.2690 -19.2682 -18.7587 -18.7558 -18.7502 -18.7479 -18.6039 -18.6024 -18.5502 -18.5472 -18.5180 -18.5156 -18.3513 -18.3508 -18.1762 -18.1759 -18.0732 -18.0732 -15.0954 -15.0954 -15.0893 -15.0893 -8.4680 -8.4680 -8.4457 -8.4457 -8.0635 -8.0633 -8.0175 -8.0173 -6.6958 -6.6958 -6.4384 -6.4384 -6.0759 -6.0755 -6.0188 -6.0182 -5.8363 -5.8360 -5.7777 -5.7770 -5.3355 -5.3348 -4.5183 -4.5179 -3.0020 -2.9995 -2.7212 -2.7189 -2.4953 -2.4948 -2.2178 -2.2170 -1.8011 -1.8005 -1.6873 -1.6776 -1.6461 -1.6371 -1.3914 -1.3898 -1.1661 -1.1642 -1.0289 -1.0257 -0.9025 -0.9001 -0.8568 -0.8525 -0.7610 -0.7584 -0.7083 -0.7072 -0.5775 -0.5748 -0.5305 -0.5275 -0.3996 -0.3982 -0.3472 -0.3458 0.5521 0.5572 0.6905 0.6942 0.8074 0.8085 1.0979 1.0989 1.1487 1.1514 1.2053 1.2072 1.2284 1.2294 1.3075 1.3127 4.6401 4.6437 5.0020 5.0022 5.9097 5.9302 6.4269 6.4410 6.7398 6.7574 6.9933 7.0255 7.4438 7.4861 9.2485 9.2572 9.9731 9.9807 10.1925 10.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9968 0.8547 0.8363 0.5175 0.4995 0.0032 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5505-0.0000 ( 10905 PWs) bands (ev): -24.7972 -24.7972 -24.7740 -24.7740 -21.1799 -21.1798 -21.0010 -21.0009 -20.4929 -20.4929 -20.4812 -20.4811 -19.6217 -19.6217 -19.4770 -19.4757 -19.3600 -19.3562 -19.3412 -19.3379 -19.2891 -19.2862 -19.2729 -19.2727 -18.7590 -18.7557 -18.7493 -18.7479 -18.6035 -18.6028 -18.5471 -18.5443 -18.5211 -18.5204 -18.3514 -18.3511 -18.1745 -18.1740 -18.0748 -18.0747 -15.0976 -15.0976 -15.0895 -15.0895 -8.4702 -8.4702 -8.4420 -8.4420 -8.0710 -8.0710 -7.9981 -7.9981 -6.6976 -6.6975 -6.4513 -6.4512 -6.0883 -6.0880 -6.0069 -6.0067 -5.8804 -5.8800 -5.7512 -5.7510 -5.1888 -5.1887 -4.6538 -4.6537 -3.0007 -3.0006 -2.7929 -2.7921 -2.5047 -2.5046 -2.1273 -2.1270 -1.8160 -1.8157 -1.7231 -1.7189 -1.6574 -1.6541 -1.3682 -1.3663 -1.2694 -1.2692 -0.9564 -0.9563 -0.9369 -0.9338 -0.7774 -0.7744 -0.7510 -0.7510 -0.7029 -0.7027 -0.5960 -0.5945 -0.5282 -0.5265 -0.3956 -0.3932 -0.3204 -0.3191 0.5220 0.5266 0.7462 0.7520 0.7638 0.7647 1.1094 1.1095 1.1199 1.1207 1.2115 1.2134 1.2411 1.2426 1.4111 1.4112 4.5894 4.5902 5.0268 5.0274 5.7899 5.7909 6.2427 6.2509 6.7797 6.7817 7.1542 7.1659 7.4725 7.4730 9.6264 9.6309 9.7983 9.8005 10.2720 10.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.7880 0.7637 0.2976 0.2743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5505 0.2951 ( 10891 PWs) bands (ev): -24.7972 -24.7972 -24.7740 -24.7740 -21.1797 -21.1797 -21.0009 -21.0008 -20.4928 -20.4927 -20.4813 -20.4811 -19.6224 -19.6213 -19.4772 -19.4749 -19.3597 -19.3563 -19.3434 -19.3381 -19.2937 -19.2903 -19.2695 -19.2683 -18.7587 -18.7557 -18.7503 -18.7477 -18.6039 -18.6024 -18.5501 -18.5472 -18.5180 -18.5156 -18.3514 -18.3509 -18.1746 -18.1742 -18.0747 -18.0746 -15.0966 -15.0966 -15.0886 -15.0886 -8.4667 -8.4667 -8.4383 -8.4383 -8.0824 -8.0821 -8.0073 -8.0071 -6.6954 -6.6953 -6.4433 -6.4432 -6.0706 -6.0699 -6.0122 -6.0115 -5.8633 -5.8627 -5.7527 -5.7525 -5.3367 -5.3361 -4.5197 -4.5192 -3.0038 -3.0010 -2.7322 -2.7294 -2.4936 -2.4933 -2.2278 -2.2270 -1.8114 -1.8108 -1.6777 -1.6686 -1.6324 -1.6232 -1.3801 -1.3775 -1.2173 -1.2160 -0.9633 -0.9536 -0.9389 -0.9263 -0.8226 -0.8177 -0.7981 -0.7952 -0.7057 -0.7035 -0.5742 -0.5725 -0.5036 -0.5021 -0.3981 -0.3961 -0.3421 -0.3409 0.5374 0.5418 0.6946 0.6980 0.7989 0.7996 1.0643 1.0648 1.1262 1.1288 1.2176 1.2194 1.2371 1.2392 1.3252 1.3281 4.6450 4.6486 5.0127 5.0133 5.8867 5.9074 6.4395 6.4560 6.7936 6.8144 6.9866 7.0162 7.4218 7.4615 9.2425 9.2476 9.8983 9.9023 10.2781 10.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9994 0.7034 0.6751 0.3619 0.3273 0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5505-0.5901 ( 10870 PWs) bands (ev): -24.7971 -24.7971 -24.7741 -24.7741 -21.1796 -21.1796 -21.0008 -21.0007 -20.4926 -20.4926 -20.4813 -20.4812 -19.6226 -19.6214 -19.4760 -19.4755 -19.3580 -19.3579 -19.3453 -19.3385 -19.2966 -19.2939 -19.2669 -19.2654 -18.7577 -18.7567 -18.7507 -18.7480 -18.6035 -18.6029 -18.5521 -18.5499 -18.5144 -18.5126 -18.3511 -18.3509 -18.1747 -18.1744 -18.0746 -18.0745 -15.0957 -15.0956 -15.0876 -15.0876 -8.4631 -8.4630 -8.4347 -8.4347 -8.0929 -8.0929 -8.0169 -8.0169 -6.6932 -6.6931 -6.4356 -6.4356 -6.0477 -6.0474 -6.0207 -6.0205 -5.8355 -5.8353 -5.7557 -5.7555 -5.4600 -5.4600 -4.4197 -4.4197 -3.0030 -3.0030 -2.6378 -2.6377 -2.4837 -2.4823 -2.3470 -2.3456 -1.8064 -1.8057 -1.6677 -1.6670 -1.5587 -1.5574 -1.4011 -1.4003 -1.1525 -1.1512 -0.9749 -0.9716 -0.9395 -0.9358 -0.8555 -0.8518 -0.8310 -0.8284 -0.7114 -0.7089 -0.5251 -0.5238 -0.5181 -0.5175 -0.4024 -0.4018 -0.3590 -0.3579 0.5425 0.5427 0.6736 0.6752 0.8178 0.8183 0.9939 0.9939 1.1433 1.1438 1.2194 1.2199 1.2366 1.2375 1.2599 1.2611 4.7087 4.7087 4.9992 4.9994 6.0956 6.0964 6.4134 6.4152 6.7325 6.7392 7.0523 7.0631 7.5720 7.5805 8.7201 8.7205 9.9576 9.9611 10.3184 10.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.6755 0.6683 0.3708 0.3552 0.0963 0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5505-0.2951 ( 10891 PWs) bands (ev): -24.7972 -24.7972 -24.7740 -24.7740 -21.1797 -21.1797 -21.0009 -21.0008 -20.4928 -20.4927 -20.4813 -20.4811 -19.6224 -19.6213 -19.4772 -19.4749 -19.3597 -19.3563 -19.3434 -19.3381 -19.2937 -19.2903 -19.2695 -19.2683 -18.7587 -18.7557 -18.7503 -18.7477 -18.6039 -18.6024 -18.5501 -18.5472 -18.5180 -18.5156 -18.3514 -18.3509 -18.1746 -18.1742 -18.0747 -18.0746 -15.0966 -15.0966 -15.0886 -15.0886 -8.4667 -8.4667 -8.4383 -8.4383 -8.0824 -8.0821 -8.0073 -8.0071 -6.6954 -6.6953 -6.4433 -6.4432 -6.0706 -6.0699 -6.0122 -6.0115 -5.8633 -5.8627 -5.7527 -5.7525 -5.3367 -5.3361 -4.5197 -4.5192 -3.0038 -3.0010 -2.7322 -2.7294 -2.4936 -2.4933 -2.2278 -2.2270 -1.8114 -1.8108 -1.6777 -1.6686 -1.6324 -1.6232 -1.3801 -1.3775 -1.2173 -1.2160 -0.9633 -0.9536 -0.9389 -0.9263 -0.8226 -0.8178 -0.7981 -0.7952 -0.7057 -0.7035 -0.5742 -0.5725 -0.5036 -0.5021 -0.3981 -0.3961 -0.3421 -0.3409 0.5374 0.5418 0.6946 0.6980 0.7989 0.7996 1.0643 1.0648 1.1262 1.1288 1.2176 1.2194 1.2371 1.2392 1.3252 1.3281 4.6450 4.6486 5.0127 5.0133 5.8867 5.9074 6.4395 6.4560 6.7936 6.8144 6.9866 7.0162 7.4218 7.4615 9.2425 9.2476 9.8983 9.9023 10.2781 10.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9994 0.7034 0.6751 0.3620 0.3274 0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4779-0.0794 ( 10906 PWs) bands (ev): -24.7970 -24.7970 -24.7742 -24.7742 -21.1799 -21.1798 -21.0010 -21.0009 -20.4946 -20.4946 -20.4795 -20.4793 -19.6217 -19.6216 -19.4770 -19.4758 -19.3600 -19.3562 -19.3414 -19.3379 -19.2891 -19.2865 -19.2729 -19.2724 -18.7590 -18.7557 -18.7493 -18.7479 -18.6035 -18.6028 -18.5471 -18.5443 -18.5212 -18.5204 -18.3513 -18.3510 -18.1750 -18.1746 -18.0742 -18.0741 -15.0971 -15.0971 -15.0898 -15.0898 -8.4717 -8.4717 -8.4438 -8.4438 -8.0639 -8.0636 -8.0020 -8.0017 -6.6980 -6.6980 -6.4475 -6.4474 -6.0939 -6.0936 -6.0078 -6.0075 -5.8712 -5.8705 -5.7604 -5.7599 -5.1875 -5.1874 -4.6546 -4.6544 -3.0015 -3.0011 -2.7889 -2.7881 -2.5044 -2.5044 -2.1252 -2.1249 -1.8191 -1.8187 -1.7173 -1.7132 -1.6580 -1.6548 -1.3848 -1.3834 -1.2246 -1.2239 -1.0255 -1.0230 -0.8978 -0.8948 -0.7794 -0.7783 -0.7521 -0.7498 -0.7046 -0.7030 -0.5996 -0.5980 -0.5335 -0.5321 -0.3975 -0.3962 -0.3179 -0.3171 0.5197 0.5244 0.7474 0.7526 0.7631 0.7647 1.1151 1.1181 1.1303 1.1326 1.2133 1.2169 1.2405 1.2421 1.4057 1.4069 4.5868 4.5871 5.0187 5.0195 5.8027 5.8038 6.2414 6.2481 6.7535 6.7557 7.1561 7.1672 7.4747 7.4801 9.5890 9.5962 9.9152 9.9236 10.1767 10.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9993 0.9992 0.7657 0.7144 0.3071 0.2815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4779 0.2156 ( 10894 PWs) bands (ev): -24.7970 -24.7970 -24.7742 -24.7742 -21.1797 -21.1797 -21.0009 -21.0008 -20.4945 -20.4944 -20.4795 -20.4794 -19.6224 -19.6212 -19.4772 -19.4750 -19.3596 -19.3566 -19.3433 -19.3385 -19.2939 -19.2904 -19.2692 -19.2681 -18.7586 -18.7557 -18.7503 -18.7479 -18.6039 -18.6024 -18.5501 -18.5472 -18.5180 -18.5156 -18.3513 -18.3508 -18.1752 -18.1749 -18.0741 -18.0741 -15.0962 -15.0962 -15.0888 -15.0888 -8.4666 -8.4666 -8.4403 -8.4403 -8.0931 -8.0928 -7.9943 -7.9941 -6.6965 -6.6964 -6.4433 -6.4432 -6.0780 -6.0773 -6.0088 -6.0084 -5.8516 -5.8505 -5.7647 -5.7643 -5.3315 -5.3309 -4.5176 -4.5172 -3.0044 -3.0015 -2.7285 -2.7257 -2.4953 -2.4949 -2.2223 -2.2215 -1.8088 -1.8086 -1.6830 -1.6745 -1.6347 -1.6260 -1.4099 -1.4074 -1.1584 -1.1575 -1.0102 -1.0071 -0.9191 -0.9175 -0.8328 -0.8268 -0.7689 -0.7646 -0.7232 -0.7212 -0.5838 -0.5831 -0.5069 -0.5052 -0.3951 -0.3934 -0.3448 -0.3438 0.5393 0.5443 0.7082 0.7124 0.8042 0.8061 1.0784 1.0800 1.1278 1.1297 1.2157 1.2167 1.2376 1.2396 1.3006 1.3026 4.6461 4.6500 5.0155 5.0160 5.8898 5.9107 6.4333 6.4508 6.7830 6.8045 6.9959 7.0256 7.4215 7.4642 9.3170 9.3223 9.8101 9.8186 10.2283 10.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9993 0.7319 0.7183 0.3533 0.3199 0.0053 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4779-0.6696 ( 10882 PWs) bands (ev): -24.7969 -24.7969 -24.7742 -24.7742 -21.1796 -21.1796 -21.0008 -21.0007 -20.4944 -20.4943 -20.4795 -20.4794 -19.6225 -19.6214 -19.4761 -19.4756 -19.3583 -19.3579 -19.3453 -19.3386 -19.2967 -19.2939 -19.2666 -19.2654 -18.7577 -18.7567 -18.7508 -18.7481 -18.6034 -18.6029 -18.5521 -18.5499 -18.5144 -18.5125 -18.3511 -18.3509 -18.1754 -18.1750 -18.0741 -18.0740 -15.0952 -15.0952 -15.0879 -15.0879 -8.4622 -8.4622 -8.4382 -8.4382 -8.0948 -8.0947 -8.0125 -8.0125 -6.6937 -6.6937 -6.4359 -6.4358 -6.0467 -6.0462 -6.0245 -6.0240 -5.8276 -5.8273 -5.7625 -5.7623 -5.4586 -5.4586 -4.4176 -4.4175 -3.0016 -3.0015 -2.6329 -2.6326 -2.4856 -2.4844 -2.3431 -2.3420 -1.8035 -1.8029 -1.6702 -1.6694 -1.5635 -1.5619 -1.4167 -1.4157 -1.1372 -1.1355 -1.0047 -1.0023 -0.9128 -0.9099 -0.8757 -0.8748 -0.7894 -0.7862 -0.7305 -0.7283 -0.5550 -0.5542 -0.4933 -0.4918 -0.4092 -0.4080 -0.3655 -0.3644 0.5585 0.5592 0.6734 0.6750 0.8369 0.8379 0.9908 0.9911 1.1367 1.1377 1.2115 1.2133 1.2248 1.2252 1.2670 1.2683 4.7103 4.7104 5.0003 5.0005 6.0918 6.0941 6.4138 6.4154 6.7289 6.7359 7.0501 7.0635 7.5698 7.5801 8.7488 8.7516 9.9380 9.9440 10.2795 10.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9988 0.7885 0.7659 0.5832 0.5771 0.0592 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4779-0.3745 ( 10894 PWs) bands (ev): -24.7970 -24.7970 -24.7743 -24.7743 -21.1797 -21.1797 -21.0009 -21.0008 -20.4945 -20.4945 -20.4795 -20.4793 -19.6223 -19.6212 -19.4772 -19.4750 -19.3598 -19.3565 -19.3434 -19.3380 -19.2936 -19.2904 -19.2694 -19.2684 -18.7587 -18.7558 -18.7502 -18.7478 -18.6039 -18.6024 -18.5502 -18.5472 -18.5180 -18.5156 -18.3514 -18.3509 -18.1752 -18.1748 -18.0741 -18.0740 -15.0961 -15.0961 -15.0889 -15.0889 -8.4678 -8.4678 -8.4415 -8.4415 -8.0583 -8.0580 -8.0274 -8.0272 -6.6953 -6.6953 -6.4397 -6.4397 -6.0682 -6.0676 -6.0195 -6.0186 -5.8568 -5.8566 -5.7581 -5.7577 -5.3393 -5.3387 -4.5199 -4.5194 -3.0023 -2.9997 -2.7278 -2.7253 -2.4938 -2.4935 -2.2242 -2.2234 -1.8117 -1.8111 -1.6770 -1.6690 -1.6317 -1.6239 -1.3774 -1.3755 -1.2124 -1.2115 -1.0041 -1.0030 -0.9056 -0.9009 -0.8355 -0.8301 -0.7764 -0.7696 -0.7073 -0.7068 -0.5621 -0.5585 -0.5307 -0.5294 -0.3969 -0.3961 -0.3440 -0.3427 0.5454 0.5498 0.6844 0.6874 0.8011 0.8015 1.0720 1.0728 1.1405 1.1437 1.2112 1.2126 1.2368 1.2374 1.3271 1.3316 4.6413 4.6449 5.0039 5.0044 5.8978 5.9181 6.4361 6.4507 6.7668 6.7859 6.9853 7.0168 7.4361 7.4759 9.2164 9.2234 9.9841 9.9913 10.2421 10.2587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9982 0.7914 0.7742 0.3673 0.3561 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1663-0.1191 ( 10911 PWs) bands (ev): -24.7983 -24.7983 -24.7760 -24.7760 -21.2160 -21.2159 -20.9655 -20.9653 -20.4984 -20.4983 -20.4770 -20.4768 -19.6277 -19.6277 -19.4784 -19.4770 -19.3577 -19.3572 -19.3365 -19.3336 -19.2870 -19.2821 -19.2698 -19.2684 -18.7663 -18.7634 -18.7498 -18.7497 -18.5924 -18.5903 -18.5426 -18.5375 -18.5174 -18.5159 -18.3442 -18.3437 -18.1770 -18.1764 -18.0747 -18.0745 -15.0959 -15.0959 -15.0900 -15.0900 -8.5322 -8.5321 -8.4598 -8.4598 -8.1454 -8.1451 -8.0195 -8.0193 -6.6995 -6.6994 -6.4497 -6.4496 -6.1964 -6.1963 -6.0841 -6.0837 -5.7388 -5.7376 -5.6644 -5.6633 -5.0997 -5.0995 -4.5936 -4.5934 -3.0690 -3.0686 -2.7965 -2.7953 -2.4880 -2.4876 -2.0347 -2.0335 -1.8402 -1.8390 -1.7557 -1.7533 -1.3641 -1.3596 -1.3164 -1.3149 -1.2341 -1.2321 -1.0448 -1.0386 -0.9391 -0.9324 -0.8021 -0.7999 -0.7859 -0.7841 -0.6746 -0.6715 -0.6111 -0.6076 -0.5484 -0.5473 -0.3995 -0.3987 -0.3256 -0.3248 0.0998 0.1019 0.8131 0.8160 0.8539 0.8572 1.1160 1.1184 1.1915 1.1938 1.2378 1.2401 1.2560 1.2578 1.3425 1.3471 4.7864 4.7889 4.9496 4.9512 5.9448 5.9824 6.0521 6.0977 6.4829 6.4849 7.3381 7.3565 7.6480 7.6632 9.2828 9.2880 9.7899 9.8014 10.1252 10.1413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9418 0.9316 0.3497 0.3119 0.1241 0.1101 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1663 0.1759 ( 10917 PWs) bands (ev): -24.7983 -24.7983 -24.7759 -24.7759 -21.2160 -21.2159 -20.9653 -20.9652 -20.4981 -20.4981 -20.4771 -20.4769 -19.6290 -19.6272 -19.4787 -19.4756 -19.3597 -19.3566 -19.3380 -19.3345 -19.2904 -19.2807 -19.2698 -19.2659 -18.7668 -18.7626 -18.7533 -18.7474 -18.5926 -18.5902 -18.5449 -18.5401 -18.5137 -18.5110 -18.3447 -18.3445 -18.1761 -18.1754 -18.0757 -18.0754 -15.0951 -15.0951 -15.0890 -15.0890 -8.5226 -8.5226 -8.4631 -8.4631 -8.1836 -8.1833 -8.0044 -8.0043 -6.7003 -6.7002 -6.4452 -6.4450 -6.1710 -6.1702 -6.0829 -6.0825 -5.7300 -5.7289 -5.6680 -5.6674 -5.1889 -5.1883 -4.5191 -4.5184 -3.0895 -3.0869 -2.7226 -2.7203 -2.4889 -2.4885 -2.0951 -2.0931 -1.8300 -1.8290 -1.6944 -1.6903 -1.4394 -1.4354 -1.3186 -1.3182 -1.1310 -1.1246 -1.0832 -1.0762 -0.9406 -0.9348 -0.8411 -0.8282 -0.7666 -0.7584 -0.7051 -0.7019 -0.6292 -0.6261 -0.5235 -0.5224 -0.4088 -0.4077 -0.3181 -0.3170 0.2044 0.2061 0.7473 0.7526 0.8927 0.8957 1.0408 1.0448 1.1534 1.1585 1.2026 1.2042 1.2457 1.2498 1.2883 1.2899 4.7877 4.7898 4.9564 4.9583 6.1011 6.1453 6.2297 6.2874 6.6483 6.6761 7.2067 7.2616 7.4851 7.5413 9.2099 9.2154 9.3956 9.3997 10.0593 10.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9946 0.8772 0.8639 0.2322 0.1823 0.0130 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1663-0.7093 ( 10916 PWs) bands (ev): -24.7982 -24.7982 -24.7759 -24.7759 -21.2159 -21.2158 -20.9652 -20.9650 -20.4981 -20.4980 -20.4772 -20.4770 -19.6294 -19.6276 -19.4770 -19.4764 -19.3607 -19.3564 -19.3388 -19.3355 -19.2886 -19.2859 -19.2667 -19.2660 -18.7670 -18.7626 -18.7543 -18.7468 -18.5924 -18.5906 -18.5464 -18.5423 -18.5101 -18.5072 -18.3456 -18.3452 -18.1749 -18.1744 -18.0765 -18.0764 -15.0941 -15.0941 -15.0882 -15.0882 -8.5208 -8.5207 -8.4664 -8.4663 -8.1659 -8.1658 -8.0395 -8.0394 -6.6971 -6.6971 -6.4345 -6.4345 -6.1264 -6.1258 -6.1000 -6.0996 -5.7303 -5.7299 -5.6584 -5.6580 -5.2794 -5.2794 -4.4673 -4.4672 -3.1028 -3.1025 -2.6435 -2.6430 -2.4829 -2.4822 -2.1614 -2.1604 -1.8293 -1.8277 -1.6062 -1.6041 -1.4756 -1.4719 -1.3191 -1.3184 -1.1613 -1.1600 -1.0152 -1.0131 -0.9368 -0.9333 -0.8890 -0.8801 -0.7713 -0.7676 -0.7089 -0.7037 -0.6295 -0.6272 -0.4898 -0.4883 -0.3914 -0.3891 -0.3457 -0.3443 0.4076 0.4101 0.5382 0.5392 0.8990 0.9013 0.9510 0.9518 1.1449 1.1454 1.1817 1.1825 1.2250 1.2254 1.3052 1.3065 4.8061 4.8064 4.9359 4.9362 6.2352 6.2407 6.4782 6.4856 6.7977 6.8085 7.0803 7.1069 7.5546 7.5713 8.5623 8.5681 9.5346 9.5420 10.0809 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9979 0.9709 0.9692 0.5804 0.5727 0.0038 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1663-0.4142 ( 10906 PWs) bands (ev): -24.7981 -24.7981 -24.7760 -24.7760 -21.2160 -21.2159 -20.9653 -20.9652 -20.4983 -20.4982 -20.4770 -20.4768 -19.6290 -19.6273 -19.4787 -19.4757 -19.3593 -19.3564 -19.3376 -19.3342 -19.2904 -19.2808 -19.2704 -19.2662 -18.7670 -18.7626 -18.7533 -18.7471 -18.5926 -18.5903 -18.5448 -18.5401 -18.5138 -18.5111 -18.3448 -18.3445 -18.1760 -18.1754 -18.0755 -18.0754 -15.0949 -15.0948 -15.0892 -15.0892 -8.5315 -8.5314 -8.4615 -8.4615 -8.1012 -8.1010 -8.0819 -8.0817 -6.6964 -6.6963 -6.4380 -6.4379 -6.1622 -6.1615 -6.0936 -6.0930 -5.7394 -5.7387 -5.6572 -5.6562 -5.2025 -5.2018 -4.5259 -4.5253 -3.0875 -3.0848 -2.7299 -2.7278 -2.4822 -2.4817 -2.0950 -2.0923 -1.8378 -1.8362 -1.6898 -1.6855 -1.3714 -1.3629 -1.3208 -1.3165 -1.2366 -1.2337 -1.0063 -0.9973 -0.9216 -0.9172 -0.8899 -0.8840 -0.8048 -0.8018 -0.6791 -0.6747 -0.5894 -0.5853 -0.5343 -0.5308 -0.3855 -0.3842 -0.3372 -0.3360 0.2235 0.2258 0.6952 0.6977 0.8839 0.8855 1.0383 1.0403 1.1575 1.1594 1.2294 1.2334 1.2426 1.2444 1.3108 1.3192 4.8053 4.8066 4.9267 4.9269 6.0909 6.1204 6.2476 6.2986 6.5743 6.6137 7.2215 7.2740 7.5065 7.5607 8.9881 8.9992 9.7509 9.7542 10.1587 10.1751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9942 0.4997 0.4268 0.2753 0.2497 0.0025 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1453-0.1589 ( 10918 PWs) bands (ev): -24.7986 -24.7986 -24.7774 -24.7774 -21.2338 -21.2338 -20.9479 -20.9479 -20.5015 -20.5015 -20.4744 -20.4744 -19.6308 -19.6308 -19.4806 -19.4804 -19.3473 -19.3464 -19.3420 -19.3415 -19.2829 -19.2822 -19.2667 -19.2660 -18.7674 -18.7673 -18.7521 -18.7521 -18.5841 -18.5840 -18.5370 -18.5369 -18.5140 -18.5139 -18.3394 -18.3394 -18.1791 -18.1789 -18.0742 -18.0740 -15.0942 -15.0942 -15.0908 -15.0908 -8.5698 -8.5698 -8.4798 -8.4797 -8.1678 -8.1676 -8.0454 -8.0453 -6.6993 -6.6993 -6.4491 -6.4490 -6.2355 -6.2354 -6.1190 -6.1188 -5.6771 -5.6761 -5.6190 -5.6180 -5.0485 -5.0484 -4.5769 -4.5769 -3.1020 -3.1019 -2.7114 -2.7112 -2.4852 -2.4850 -1.9805 -1.9783 -1.8656 -1.8593 -1.8206 -1.8175 -1.2770 -1.2659 -1.2358 -1.2267 -1.1365 -1.1269 -1.1114 -1.0997 -0.9784 -0.9747 -0.8694 -0.8628 -0.8157 -0.8129 -0.6547 -0.6517 -0.6154 -0.6139 -0.5423 -0.5401 -0.3692 -0.3687 -0.3374 -0.3350 -0.1149 -0.1135 0.8514 0.8551 0.9099 0.9145 1.1284 1.1315 1.1855 1.1901 1.2259 1.2281 1.2645 1.2662 1.3669 1.3686 4.8413 4.8435 4.8991 4.9011 5.8572 5.8611 6.1063 6.1116 6.4866 6.4879 7.4058 7.4145 7.7951 7.8055 9.2346 9.2447 9.5899 9.6021 10.0779 10.0803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9993 0.9617 0.9472 0.5638 0.5234 0.0704 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1453 0.1362 ( 10913 PWs) bands (ev): -24.7987 -24.7987 -24.7773 -24.7773 -21.2338 -21.2338 -20.9477 -20.9477 -20.5012 -20.5012 -20.4746 -20.4746 -19.6323 -19.6304 -19.4823 -19.4776 -19.3490 -19.3468 -19.3439 -19.3411 -19.2879 -19.2746 -19.2705 -19.2644 -18.7695 -18.7659 -18.7550 -18.7493 -18.5858 -18.5826 -18.5404 -18.5381 -18.5099 -18.5085 -18.3406 -18.3406 -18.1775 -18.1769 -18.0758 -18.0755 -15.0934 -15.0934 -15.0897 -15.0897 -8.5581 -8.5581 -8.4884 -8.4884 -8.2094 -8.2091 -8.0260 -8.0259 -6.7008 -6.7008 -6.4432 -6.4430 -6.2056 -6.2048 -6.1189 -6.1185 -5.6760 -5.6756 -5.6177 -5.6175 -5.1054 -5.1047 -4.5346 -4.5340 -3.1334 -3.1312 -2.6498 -2.6486 -2.4905 -2.4893 -2.0112 -2.0086 -1.8358 -1.8320 -1.7951 -1.7900 -1.3296 -1.3254 -1.1853 -1.1840 -1.1673 -1.1623 -1.1208 -1.1189 -0.9413 -0.9376 -0.8591 -0.8491 -0.8063 -0.8052 -0.6729 -0.6648 -0.6282 -0.6246 -0.5368 -0.5353 -0.4161 -0.4157 -0.2920 -0.2917 0.0068 0.0087 0.7482 0.7534 0.9204 0.9232 1.0400 1.0440 1.1508 1.1538 1.2075 1.2112 1.2632 1.2678 1.3289 1.3302 4.8101 4.8122 4.9081 4.9111 6.0264 6.0521 6.3044 6.3939 6.6257 6.7063 7.3299 7.3691 7.5852 7.6283 9.1339 9.1468 9.2175 9.2210 9.9221 9.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9961 0.8334 0.7914 0.0766 0.0560 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1453-0.7490 ( 10917 PWs) bands (ev): -24.7987 -24.7987 -24.7773 -24.7773 -21.2338 -21.2338 -20.9476 -20.9476 -20.5011 -20.5010 -20.4747 -20.4747 -19.6320 -19.6319 -19.4794 -19.4793 -19.3492 -19.3475 -19.3442 -19.3426 -19.2834 -19.2826 -19.2659 -19.2657 -18.7690 -18.7682 -18.7520 -18.7511 -18.5846 -18.5845 -18.5410 -18.5409 -18.5052 -18.5051 -18.3419 -18.3418 -18.1754 -18.1753 -18.0772 -18.0771 -15.0925 -15.0925 -15.0889 -15.0889 -8.5523 -8.5523 -8.4968 -8.4968 -8.2067 -8.2066 -8.0470 -8.0469 -6.6994 -6.6994 -6.4336 -6.4336 -6.1587 -6.1584 -6.1345 -6.1342 -5.6815 -5.6813 -5.6096 -5.6095 -5.1628 -5.1628 -4.5048 -4.5048 -3.1614 -3.1611 -2.5928 -2.5924 -2.4889 -2.4888 -2.0449 -2.0435 -1.8279 -1.8250 -1.7408 -1.7392 -1.3596 -1.3578 -1.2244 -1.2219 -1.1253 -1.1247 -1.0835 -1.0797 -0.9266 -0.9203 -0.8909 -0.8745 -0.8060 -0.7939 -0.6845 -0.6787 -0.6580 -0.6544 -0.4959 -0.4950 -0.4069 -0.4061 -0.2960 -0.2953 0.2123 0.2128 0.4928 0.4931 0.9417 0.9428 0.9766 0.9767 1.1494 1.1513 1.1786 1.1795 1.2423 1.2428 1.3269 1.3275 4.8097 4.8102 4.8977 4.8983 6.1655 6.1660 6.5671 6.5733 6.9890 6.9985 7.1853 7.1935 7.5524 7.5581 8.5083 8.5118 9.2658 9.2680 9.8707 9.8717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9968 0.9766 0.9751 0.2794 0.2713 0.0008 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1453-0.4539 ( 10902 PWs) bands (ev): -24.7986 -24.7986 -24.7774 -24.7774 -21.2338 -21.2338 -20.9477 -20.9477 -20.5014 -20.5013 -20.4745 -20.4745 -19.6323 -19.6305 -19.4822 -19.4776 -19.3485 -19.3454 -19.3435 -19.3423 -19.2882 -19.2749 -19.2708 -19.2644 -18.7697 -18.7656 -18.7552 -18.7490 -18.5860 -18.5828 -18.5402 -18.5381 -18.5100 -18.5087 -18.3406 -18.3405 -18.1774 -18.1771 -18.0756 -18.0755 -15.0931 -15.0931 -15.0900 -15.0900 -8.5671 -8.5670 -8.4844 -8.4844 -8.1587 -8.1584 -8.0741 -8.0739 -6.6979 -6.6979 -6.4380 -6.4378 -6.2013 -6.2005 -6.1248 -6.1243 -5.6825 -5.6818 -5.6117 -5.6106 -5.1121 -5.1113 -4.5404 -4.5398 -3.1337 -3.1314 -2.6619 -2.6602 -2.4846 -2.4837 -2.0107 -2.0053 -1.8431 -1.8375 -1.7850 -1.7839 -1.3003 -1.2944 -1.2322 -1.2244 -1.1259 -1.1218 -1.0720 -1.0631 -0.9587 -0.9523 -0.9011 -0.8947 -0.8508 -0.8481 -0.6633 -0.6593 -0.6176 -0.6112 -0.5335 -0.5299 -0.3887 -0.3872 -0.3093 -0.3087 0.0313 0.0321 0.7322 0.7350 0.9259 0.9281 1.0166 1.0206 1.1763 1.1782 1.2018 1.2059 1.2458 1.2486 1.3476 1.3516 4.8444 4.8457 4.8817 4.8839 6.0094 6.0331 6.2753 6.3654 6.5943 6.6776 7.3513 7.3902 7.5992 7.6440 8.9566 8.9738 9.4797 9.4814 9.9995 10.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9773 0.8833 0.8485 0.2302 0.1956 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1010-0.0000 ( 10896 PWs) bands (ev): -24.7977 -24.7977 -24.7765 -24.7765 -21.2160 -21.2159 -20.9655 -20.9653 -20.5007 -20.5007 -20.4744 -20.4743 -19.6276 -19.6276 -19.4785 -19.4772 -19.3577 -19.3574 -19.3367 -19.3339 -19.2872 -19.2823 -19.2693 -19.2683 -18.7664 -18.7635 -18.7498 -18.7496 -18.5923 -18.5902 -18.5426 -18.5375 -18.5173 -18.5159 -18.3441 -18.3436 -18.1786 -18.1781 -18.0732 -18.0732 -15.0942 -15.0942 -15.0912 -15.0912 -8.5365 -8.5365 -8.4639 -8.4639 -8.1242 -8.1242 -8.0325 -8.0325 -6.6986 -6.6986 -6.4427 -6.4426 -6.2008 -6.2008 -6.0901 -6.0899 -5.7087 -5.7084 -5.6952 -5.6949 -5.0988 -5.0986 -4.5949 -4.5946 -3.0665 -3.0663 -2.7915 -2.7903 -2.4859 -2.4855 -2.0295 -2.0284 -1.8188 -1.8185 -1.7835 -1.7810 -1.3301 -1.3276 -1.3148 -1.3142 -1.1925 -1.1916 -1.1136 -1.1125 -0.9731 -0.9725 -0.8135 -0.8120 -0.7820 -0.7813 -0.6560 -0.6528 -0.6061 -0.6024 -0.5484 -0.5474 -0.3946 -0.3941 -0.3382 -0.3368 0.1186 0.1207 0.8196 0.8199 0.8467 0.8484 1.1597 1.1598 1.1712 1.1715 1.2389 1.2395 1.2470 1.2471 1.3507 1.3528 4.7980 4.8003 4.9303 4.9306 5.9546 5.9928 6.0502 6.0955 6.4178 6.4182 7.3514 7.3632 7.6589 7.6597 9.4101 9.4165 9.7478 9.7490 10.1273 10.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9940 0.9863 0.9860 0.3315 0.3230 0.2151 0.2137 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1010 0.2951 ( 10922 PWs) bands (ev): -24.7977 -24.7977 -24.7765 -24.7765 -21.2160 -21.2159 -20.9653 -20.9652 -20.5005 -20.5005 -20.4745 -20.4743 -19.6289 -19.6271 -19.4789 -19.4758 -19.3599 -19.3565 -19.3378 -19.3349 -19.2907 -19.2808 -19.2696 -19.2658 -18.7669 -18.7628 -18.7531 -18.7473 -18.5926 -18.5902 -18.5448 -18.5401 -18.5137 -18.5110 -18.3447 -18.3445 -18.1776 -18.1771 -18.0742 -18.0741 -15.0935 -15.0935 -15.0901 -15.0901 -8.5290 -8.5289 -8.4672 -8.4672 -8.1498 -8.1496 -8.0296 -8.0295 -6.6986 -6.6986 -6.4379 -6.4377 -6.1681 -6.1674 -6.0932 -6.0928 -5.7141 -5.7132 -5.6844 -5.6831 -5.1937 -5.1931 -4.5200 -4.5194 -3.0856 -3.0830 -2.7207 -2.7187 -2.4865 -2.4860 -2.0855 -2.0833 -1.8132 -1.8121 -1.7265 -1.7224 -1.4061 -1.4016 -1.3226 -1.3209 -1.1690 -1.1651 -1.0370 -1.0292 -0.9668 -0.9615 -0.8508 -0.8475 -0.8002 -0.7960 -0.6813 -0.6785 -0.6221 -0.6179 -0.5249 -0.5224 -0.4109 -0.4097 -0.3233 -0.3224 0.2316 0.2334 0.7338 0.7374 0.8854 0.8866 1.0584 1.0620 1.1738 1.1792 1.1855 1.1884 1.2422 1.2451 1.2984 1.3029 4.7997 4.8018 4.9358 4.9375 6.0926 6.1333 6.2231 6.2858 6.5786 6.6168 7.2181 7.2771 7.5081 7.5710 9.1298 9.1411 9.6387 9.6468 9.9881 10.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9756 0.9618 0.9531 0.2812 0.2398 0.0062 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1010-0.5901 ( 10922 PWs) bands (ev): -24.7977 -24.7977 -24.7764 -24.7764 -21.2159 -21.2159 -20.9652 -20.9650 -20.5003 -20.5003 -20.4746 -20.4744 -19.6294 -19.6275 -19.4772 -19.4765 -19.3612 -19.3565 -19.3387 -19.3362 -19.2885 -19.2862 -19.2662 -19.2656 -18.7670 -18.7628 -18.7541 -18.7469 -18.5925 -18.5906 -18.5464 -18.5423 -18.5100 -18.5072 -18.3456 -18.3452 -18.1765 -18.1761 -18.0751 -18.0751 -15.0927 -15.0927 -15.0890 -15.0890 -8.5183 -8.5182 -8.4738 -8.4738 -8.1727 -8.1727 -8.0288 -8.0288 -6.6987 -6.6986 -6.4338 -6.4338 -6.1180 -6.1176 -6.1112 -6.1109 -5.7169 -5.7167 -5.6715 -5.6713 -5.2767 -5.2767 -4.4613 -4.4613 -3.0993 -3.0991 -2.6362 -2.6358 -2.4875 -2.4868 -2.1490 -2.1483 -1.8066 -1.8052 -1.6566 -1.6552 -1.4769 -1.4743 -1.3220 -1.3218 -1.1816 -1.1799 -0.9662 -0.9620 -0.9349 -0.9328 -0.8466 -0.8436 -0.8256 -0.8226 -0.6976 -0.6947 -0.6668 -0.6663 -0.4895 -0.4890 -0.3911 -0.3906 -0.3556 -0.3542 0.4186 0.4201 0.5766 0.5771 0.9160 0.9165 0.9418 0.9441 1.1372 1.1377 1.1539 1.1539 1.2362 1.2362 1.3043 1.3054 4.8056 4.8060 4.9401 4.9402 6.2344 6.2385 6.4708 6.4789 6.7789 6.7869 7.0824 7.1108 7.5612 7.5794 8.6505 8.6567 9.5707 9.5716 9.8877 9.9018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9988 0.9961 0.9961 0.3773 0.3766 0.0041 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.1010-0.2951 ( 10922 PWs) bands (ev): -24.7977 -24.7977 -24.7765 -24.7765 -21.2160 -21.2159 -20.9653 -20.9652 -20.5005 -20.5005 -20.4745 -20.4743 -19.6289 -19.6271 -19.4789 -19.4758 -19.3599 -19.3565 -19.3378 -19.3349 -19.2907 -19.2808 -19.2696 -19.2658 -18.7669 -18.7628 -18.7531 -18.7473 -18.5926 -18.5902 -18.5448 -18.5401 -18.5137 -18.5110 -18.3447 -18.3445 -18.1776 -18.1771 -18.0742 -18.0741 -15.0935 -15.0935 -15.0901 -15.0901 -8.5290 -8.5289 -8.4672 -8.4672 -8.1498 -8.1496 -8.0296 -8.0295 -6.6986 -6.6986 -6.4379 -6.4377 -6.1681 -6.1674 -6.0932 -6.0928 -5.7141 -5.7132 -5.6844 -5.6831 -5.1937 -5.1931 -4.5200 -4.5194 -3.0856 -3.0830 -2.7207 -2.7187 -2.4865 -2.4860 -2.0855 -2.0833 -1.8132 -1.8121 -1.7265 -1.7224 -1.4061 -1.4016 -1.3226 -1.3209 -1.1690 -1.1651 -1.0370 -1.0292 -0.9668 -0.9615 -0.8508 -0.8475 -0.8002 -0.7960 -0.6813 -0.6785 -0.6221 -0.6179 -0.5249 -0.5224 -0.4109 -0.4097 -0.3233 -0.3224 0.2316 0.2334 0.7338 0.7374 0.8854 0.8866 1.0584 1.0620 1.1738 1.1792 1.1855 1.1884 1.2422 1.2451 1.2984 1.3029 4.7997 4.8018 4.9358 4.9375 6.0926 6.1333 6.2231 6.2858 6.5786 6.6168 7.2181 7.2771 7.5081 7.5710 9.1298 9.1411 9.6387 9.6468 9.9881 10.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9756 0.9618 0.9531 0.2811 0.2398 0.0062 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7894-0.0397 ( 10902 PWs) bands (ev): -24.7967 -24.7967 -24.7746 -24.7746 -21.1799 -21.1798 -21.0010 -21.0009 -20.4968 -20.4967 -20.4772 -20.4771 -19.6216 -19.6216 -19.4770 -19.4760 -19.3600 -19.3561 -19.3417 -19.3380 -19.2892 -19.2868 -19.2727 -19.2721 -18.7590 -18.7557 -18.7492 -18.7480 -18.6035 -18.6028 -18.5471 -18.5444 -18.5212 -18.5203 -18.3513 -18.3509 -18.1760 -18.1757 -18.0733 -18.0732 -15.0963 -15.0963 -15.0903 -15.0903 -8.4738 -8.4738 -8.4471 -8.4471 -8.0485 -8.0482 -8.0116 -8.0113 -6.6977 -6.6976 -6.4432 -6.4431 -6.1027 -6.1025 -6.0092 -6.0089 -5.8508 -5.8502 -5.7798 -5.7793 -5.1850 -5.1848 -4.6565 -4.6564 -3.0025 -3.0023 -2.7824 -2.7817 -2.5038 -2.5033 -2.1222 -2.1217 -1.8088 -1.8083 -1.7305 -1.7271 -1.6621 -1.6596 -1.3720 -1.3713 -1.1853 -1.1842 -1.0405 -1.0386 -0.9438 -0.9423 -0.7888 -0.7857 -0.7485 -0.7459 -0.6892 -0.6872 -0.5923 -0.5915 -0.5566 -0.5554 -0.3907 -0.3887 -0.3212 -0.3195 0.5174 0.5221 0.7518 0.7558 0.7598 0.7620 1.1329 1.1352 1.1457 1.1470 1.2158 1.2185 1.2352 1.2365 1.4007 1.4027 4.5802 4.5808 5.0081 5.0085 5.8277 5.8287 6.2392 6.2435 6.7053 6.7068 7.1597 7.1678 7.4828 7.4861 9.5688 9.5834 9.9703 9.9920 10.1769 10.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.9979 0.9977 0.7301 0.6897 0.3939 0.3728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7894 0.2553 ( 10910 PWs) bands (ev): -24.7967 -24.7967 -24.7746 -24.7746 -21.1798 -21.1797 -21.0009 -21.0008 -20.4966 -20.4966 -20.4772 -20.4771 -19.6223 -19.6212 -19.4773 -19.4752 -19.3598 -19.3568 -19.3435 -19.3383 -19.2937 -19.2906 -19.2690 -19.2682 -18.7587 -18.7558 -18.7502 -18.7479 -18.6039 -18.6024 -18.5502 -18.5472 -18.5180 -18.5156 -18.3513 -18.3508 -18.1762 -18.1759 -18.0732 -18.0732 -15.0954 -15.0954 -15.0893 -15.0893 -8.4680 -8.4680 -8.4457 -8.4457 -8.0635 -8.0633 -8.0175 -8.0173 -6.6958 -6.6958 -6.4384 -6.4384 -6.0759 -6.0755 -6.0188 -6.0183 -5.8363 -5.8360 -5.7777 -5.7770 -5.3355 -5.3348 -4.5183 -4.5179 -3.0020 -2.9995 -2.7212 -2.7189 -2.4953 -2.4948 -2.2178 -2.2170 -1.8011 -1.8005 -1.6873 -1.6776 -1.6461 -1.6371 -1.3914 -1.3898 -1.1661 -1.1642 -1.0289 -1.0257 -0.9025 -0.9001 -0.8568 -0.8525 -0.7610 -0.7584 -0.7083 -0.7072 -0.5775 -0.5748 -0.5305 -0.5275 -0.3996 -0.3982 -0.3472 -0.3458 0.5521 0.5572 0.6905 0.6942 0.8074 0.8085 1.0979 1.0989 1.1487 1.1514 1.2053 1.2072 1.2284 1.2294 1.3075 1.3127 4.6401 4.6437 5.0020 5.0022 5.9097 5.9302 6.4269 6.4410 6.7398 6.7574 6.9933 7.0255 7.4438 7.4861 9.2485 9.2572 9.9731 9.9807 10.1925 10.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9968 0.8546 0.8362 0.5176 0.4996 0.0032 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7894-0.6298 ( 10903 PWs) bands (ev): -24.7967 -24.7967 -24.7745 -24.7745 -21.1796 -21.1796 -21.0008 -21.0007 -20.4965 -20.4964 -20.4772 -20.4771 -19.6225 -19.6213 -19.4763 -19.4756 -19.3586 -19.3583 -19.3451 -19.3389 -19.2967 -19.2939 -19.2660 -19.2654 -18.7576 -18.7566 -18.7508 -18.7482 -18.6034 -18.6028 -18.5521 -18.5499 -18.5144 -18.5125 -18.3511 -18.3509 -18.1763 -18.1761 -18.0732 -18.0731 -15.0946 -15.0946 -15.0882 -15.0882 -8.4604 -8.4604 -8.4442 -8.4442 -8.0975 -8.0975 -8.0057 -8.0057 -6.6953 -6.6952 -6.4351 -6.4350 -6.0429 -6.0423 -6.0327 -6.0321 -5.8069 -5.8064 -5.7814 -5.7810 -5.4574 -5.4574 -4.4135 -4.4134 -2.9995 -2.9993 -2.6242 -2.6236 -2.4883 -2.4876 -2.3376 -2.3370 -1.7928 -1.7924 -1.6749 -1.6744 -1.5636 -1.5627 -1.4668 -1.4658 -1.1021 -1.0982 -1.0121 -1.0056 -0.9255 -0.9180 -0.8497 -0.8397 -0.7958 -0.7913 -0.7374 -0.7345 -0.5854 -0.5846 -0.4828 -0.4817 -0.4047 -0.4030 -0.3856 -0.3836 0.5871 0.5883 0.6715 0.6729 0.8794 0.8809 0.9826 0.9838 1.1070 1.1072 1.1983 1.1989 1.2268 1.2273 1.2704 1.2713 4.7134 4.7136 5.0014 5.0016 6.0875 6.0890 6.4113 6.4124 6.7219 6.7283 7.0497 7.0674 7.5704 7.5836 8.8016 8.8048 9.9477 9.9535 10.1565 10.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9078 0.9040 0.5477 0.5383 0.0467 0.0438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7894-0.3348 ( 10904 PWs) bands (ev): -24.7967 -24.7967 -24.7745 -24.7745 -21.1798 -21.1797 -21.0009 -21.0008 -20.4966 -20.4965 -20.4772 -20.4771 -19.6223 -19.6212 -19.4773 -19.4751 -19.3596 -19.3568 -19.3434 -19.3386 -19.2938 -19.2906 -19.2690 -19.2680 -18.7586 -18.7557 -18.7503 -18.7480 -18.6039 -18.6024 -18.5501 -18.5472 -18.5180 -18.5156 -18.3513 -18.3508 -18.1762 -18.1759 -18.0733 -18.0732 -15.0955 -15.0955 -15.0892 -15.0892 -8.4675 -8.4675 -8.4448 -8.4447 -8.0846 -8.0843 -7.9976 -7.9974 -6.6971 -6.6971 -6.4396 -6.4395 -6.0815 -6.0810 -6.0128 -6.0125 -5.8301 -5.8293 -5.7847 -5.7844 -5.3312 -5.3305 -4.5165 -4.5160 -3.0034 -3.0007 -2.7216 -2.7191 -2.4958 -2.4957 -2.2169 -2.2162 -1.7992 -1.7990 -1.6897 -1.6818 -1.6418 -1.6343 -1.4246 -1.4226 -1.1132 -1.1108 -1.0062 -1.0007 -0.9790 -0.9747 -0.8085 -0.8055 -0.7693 -0.7679 -0.7227 -0.7209 -0.5922 -0.5903 -0.5156 -0.5141 -0.4009 -0.4000 -0.3446 -0.3438 0.5483 0.5538 0.7046 0.7088 0.8097 0.8119 1.1103 1.1146 1.1314 1.1341 1.2123 1.2129 1.2282 1.2284 1.2886 1.2922 4.6437 4.6475 5.0082 5.0087 5.9030 5.9238 6.4250 6.4411 6.7512 6.7701 7.0008 7.0319 7.4360 7.4799 9.3125 9.3192 9.9122 9.9217 10.1151 10.1271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9991 0.7778 0.7707 0.5217 0.5184 0.0127 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2294 ev ! total energy = -800.06520803 Ry Harris-Foulkes estimate = -800.06520803 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -494.18155038 Ry hartree contribution = 302.18323785 Ry xc contribution = -204.65887677 Ry ewald contribution = -403.40578560 Ry smearing contrib. (-TS) = -0.00223313 Ry convergence has been achieved in 38 iterations Writing output data file SnH2N2O3F2.save init_run : 28.00s CPU 15.21s WALL ( 1 calls) electrons : 2082.66s CPU 1332.53s WALL ( 1 calls) Called by init_run: wfcinit : 26.10s CPU 13.98s WALL ( 1 calls) potinit : 0.30s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 1650.82s CPU 1103.38s WALL ( 38 calls) sum_band : 419.73s CPU 222.55s WALL ( 38 calls) v_of_rho : 1.57s CPU 0.80s WALL ( 39 calls) v_h : 0.09s CPU 0.04s WALL ( 39 calls) v_xc : 1.48s CPU 0.76s WALL ( 39 calls) newd : 8.48s CPU 4.71s WALL ( 39 calls) mix_rho : 1.10s CPU 0.57s WALL ( 38 calls) Called by c_bands: init_us_2 : 3.50s CPU 1.88s WALL ( 3927 calls) cegterg : 1619.54s CPU 1087.02s WALL ( 1938 calls) Called by sum_band: sum_band:bec : 28.30s CPU 14.32s WALL ( 1938 calls) addusdens : 4.17s CPU 2.72s WALL ( 38 calls) Called by *egterg: h_psi : 1209.44s CPU 758.99s WALL ( 5313 calls) s_psi : 59.35s CPU 40.23s WALL ( 5313 calls) g_psi : 0.96s CPU 0.60s WALL ( 3324 calls) cdiaghg : 228.24s CPU 194.85s WALL ( 5262 calls) cegterg:over : 35.08s CPU 34.80s WALL ( 3324 calls) cegterg:upda : 34.50s CPU 22.29s WALL ( 3324 calls) cegterg:last : 11.37s CPU 11.35s WALL ( 1938 calls) cdiaghg:chol : 8.43s CPU 7.52s WALL ( 5262 calls) cdiaghg:inve : 6.61s CPU 5.83s WALL ( 5262 calls) cdiaghg:para : 14.48s CPU 12.88s WALL ( 10524 calls) Called by h_psi: h_psi:vloc : 1080.96s CPU 674.83s WALL ( 5313 calls) h_psi:vnl : 126.11s CPU 82.83s WALL ( 5313 calls) add_vuspsi : 62.32s CPU 40.25s WALL ( 5313 calls) General routines calbec : 106.68s CPU 64.49s WALL ( 7251 calls) fft : 4.22s CPU 2.24s WALL ( 1193 calls) ffts : 0.48s CPU 0.26s WALL ( 308 calls) fftw : 1333.48s CPU 804.08s WALL ( 2869920 calls) interpolate : 1.41s CPU 0.75s WALL ( 308 calls) Parallel routines fft_scatter : 929.90s CPU 575.40s WALL ( 2871421 calls) PWSCF : 35m34.20s CPU 22m59.92s WALL This run was terminated on: 21:18:30 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=