Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:30:28 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 42 18 5 3172 896 136 Max 43 19 6 3184 922 140 Sum 3075 1335 383 228817 65441 9931 bravais-lattice index = 14 lattice parameter (alat) = 11.7125 a.u. unit-cell volume = 1552.2449 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 11.712522 celldm(2)= 0.664085 celldm(3)= 1.457083 celldm(4)= 0.056693 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.664085 0.000000 ) a(3) = ( 0.000000 0.082606 1.454739 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.505831 -0.085507 ) b(3) = ( 0.000000 0.000000 0.687408 ) PseudoPot. # 1 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 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) H 1.00 1.00790 H( 1.00) Au 11.00 196.96660 Au( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.2291361), wk = 0.0238095 k( 3) = ( 0.0000000 0.2151187 -0.0122153), wk = 0.0238095 k( 4) = ( 0.0000000 0.2151187 0.2169208), wk = 0.0238095 k( 5) = ( 0.0000000 0.2151187 -0.2413514), wk = 0.0238095 k( 6) = ( 0.0000000 0.4302374 -0.0244307), wk = 0.0238095 k( 7) = ( 0.0000000 0.4302374 0.2047055), wk = 0.0238095 k( 8) = ( 0.0000000 0.4302374 -0.2535668), wk = 0.0238095 k( 9) = ( 0.0000000 0.6453561 -0.0366460), wk = 0.0238095 k( 10) = ( 0.0000000 0.6453561 0.1924901), wk = 0.0238095 k( 11) = ( 0.0000000 0.6453561 -0.2657821), wk = 0.0238095 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0238095 k( 13) = ( 0.2500000 -0.0000000 0.2291361), wk = 0.0476190 k( 14) = ( 0.2500000 0.2151187 -0.0122153), wk = 0.0476190 k( 15) = ( 0.2500000 0.2151187 0.2169208), wk = 0.0476190 k( 16) = ( 0.2500000 0.2151187 -0.2413514), wk = 0.0476190 k( 17) = ( 0.2500000 0.4302374 -0.0244307), wk = 0.0476190 k( 18) = ( 0.2500000 0.4302374 0.2047055), wk = 0.0476190 k( 19) = ( 0.2500000 0.4302374 -0.2535668), wk = 0.0476190 k( 20) = ( 0.2500000 0.6453561 -0.0366460), wk = 0.0476190 k( 21) = ( 0.2500000 0.6453561 0.1924901), wk = 0.0476190 k( 22) = ( 0.2500000 0.6453561 -0.2657821), wk = 0.0476190 k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0119048 k( 24) = ( -0.5000000 0.0000000 0.2291361), wk = 0.0238095 k( 25) = ( -0.5000000 0.2151187 -0.0122153), wk = 0.0238095 k( 26) = ( -0.5000000 0.2151187 0.2169208), wk = 0.0238095 k( 27) = ( -0.5000000 0.2151187 -0.2413514), wk = 0.0238095 k( 28) = ( -0.5000000 0.4302374 -0.0244307), wk = 0.0238095 k( 29) = ( -0.5000000 0.4302374 0.2047055), wk = 0.0238095 k( 30) = ( -0.5000000 0.4302374 -0.2535668), wk = 0.0238095 k( 31) = ( -0.5000000 0.6453561 -0.0366460), wk = 0.0238095 k( 32) = ( -0.5000000 0.6453561 0.1924901), wk = 0.0238095 k( 33) = ( -0.5000000 0.6453561 -0.2657821), wk = 0.0238095 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0238095 k( 6) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0238095 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0238095 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0238095 k( 9) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0238095 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0238095 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0238095 k( 13) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0476190 k( 14) = ( 0.2500000 0.1428571 -0.0000000), wk = 0.0476190 k( 15) = ( 0.2500000 0.1428571 0.3333333), wk = 0.0476190 k( 16) = ( 0.2500000 0.1428571 -0.3333333), wk = 0.0476190 k( 17) = ( 0.2500000 0.2857143 -0.0000000), wk = 0.0476190 k( 18) = ( 0.2500000 0.2857143 0.3333333), wk = 0.0476190 k( 19) = ( 0.2500000 0.2857143 -0.3333333), wk = 0.0476190 k( 20) = ( 0.2500000 0.4285714 -0.0000000), wk = 0.0476190 k( 21) = ( 0.2500000 0.4285714 0.3333333), wk = 0.0476190 k( 22) = ( 0.2500000 0.4285714 -0.3333333), wk = 0.0476190 k( 23) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0119048 k( 24) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0238095 k( 25) = ( -0.5000000 0.1428571 -0.0000000), wk = 0.0238095 k( 26) = ( -0.5000000 0.1428571 0.3333333), wk = 0.0238095 k( 27) = ( -0.5000000 0.1428571 -0.3333333), wk = 0.0238095 k( 28) = ( -0.5000000 0.2857143 0.0000000), wk = 0.0238095 k( 29) = ( -0.5000000 0.2857143 0.3333333), wk = 0.0238095 k( 30) = ( -0.5000000 0.2857143 -0.3333333), wk = 0.0238095 k( 31) = ( -0.5000000 0.4285714 -0.0000000), wk = 0.0238095 k( 32) = ( -0.5000000 0.4285714 0.3333333), wk = 0.0238095 k( 33) = ( -0.5000000 0.4285714 -0.3333333), wk = 0.0238095 Dense grid: 228817 G-vectors FFT dimensions: ( 80, 54, 120) Smooth grid: 65441 G-vectors FFT dimensions: ( 54, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 228, 82) NL pseudopotentials 0.40 Mb ( 114, 232) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3177) G-vector shells 0.02 Mb ( 3017) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 228, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 67.99953, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 28.8 secs total energy = -335.80334402 Ry Harris-Foulkes estimate = -337.63218604 Ry estimated scf accuracy < 2.60395251 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.5 total cpu time spent up to now is 49.6 secs total energy = -336.11267940 Ry Harris-Foulkes estimate = -337.66972847 Ry estimated scf accuracy < 3.01120567 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.0 total cpu time spent up to now is 67.3 secs total energy = -336.75585020 Ry Harris-Foulkes estimate = -336.94352068 Ry estimated scf accuracy < 0.41194432 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 4.0 total cpu time spent up to now is 85.7 secs total energy = -336.84802408 Ry Harris-Foulkes estimate = -336.86826058 Ry estimated scf accuracy < 0.04403820 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-05, avg # of iterations = 3.9 total cpu time spent up to now is 105.7 secs total energy = -336.85874970 Ry Harris-Foulkes estimate = -336.86004909 Ry estimated scf accuracy < 0.00293873 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-06, avg # of iterations = 5.5 total cpu time spent up to now is 127.9 secs total energy = -336.85943597 Ry Harris-Foulkes estimate = -336.85952518 Ry estimated scf accuracy < 0.00018466 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 3.2 total cpu time spent up to now is 146.7 secs total energy = -336.85949652 Ry Harris-Foulkes estimate = -336.85951056 Ry estimated scf accuracy < 0.00002836 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 2.3 total cpu time spent up to now is 164.5 secs total energy = -336.85950391 Ry Harris-Foulkes estimate = -336.85950607 Ry estimated scf accuracy < 0.00000435 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 2.7 total cpu time spent up to now is 182.0 secs total energy = -336.85950518 Ry Harris-Foulkes estimate = -336.85950536 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 3.1 total cpu time spent up to now is 200.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8195 PWs) bands (ev): -17.5044 -17.5044 -17.4929 -17.4929 -12.5008 -12.5008 -12.3965 -12.3965 -11.8527 -11.8527 -11.8505 -11.8505 -6.7806 -6.7806 -6.6554 -6.6554 -5.1743 -5.1743 -4.9584 -4.9584 -4.9165 -4.9165 -4.7050 -4.7050 -4.4387 -4.4387 -4.4096 -4.4096 -2.4494 -2.4494 -2.3117 -2.3117 -2.2637 -2.2637 -2.1568 -2.1568 -1.3612 -1.3612 -1.1488 -1.1488 -1.0770 -1.0770 -0.9395 -0.9395 -0.8416 -0.8416 -0.7948 -0.7948 -0.2159 -0.2159 -0.1334 -0.1334 0.0433 0.0433 0.6636 0.6636 0.7368 0.7368 1.0594 1.0594 1.0975 1.0975 1.4470 1.4470 1.4656 1.4656 1.6944 1.6944 5.3529 5.3529 6.4059 6.4059 6.6664 6.6664 6.8168 6.8168 7.5068 7.5068 7.6278 7.6278 8.5861 8.5861 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 0.0000 0.0000 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 0.2291 ( 8172 PWs) bands (ev): -17.5026 -17.5025 -17.4947 -17.4947 -12.5257 -12.5256 -12.3914 -12.3913 -11.8676 -11.8675 -11.8055 -11.8055 -6.8275 -6.8275 -6.7150 -6.7146 -5.0955 -5.0856 -4.9173 -4.9098 -4.8751 -4.8745 -4.7125 -4.7039 -4.4371 -4.4343 -4.4233 -4.4194 -2.4321 -2.3612 -2.3528 -2.3201 -2.2877 -2.2624 -2.2146 -2.1634 -1.3678 -1.3430 -1.1633 -1.1409 -1.0644 -1.0501 -0.9826 -0.9704 -0.9127 -0.8871 -0.8555 -0.8193 -0.2082 -0.2063 -0.1494 -0.1414 0.0491 0.0515 0.6540 0.6558 0.7397 0.7400 1.0628 1.0784 1.1387 1.1627 1.4172 1.4235 1.4760 1.4974 1.6890 1.6920 5.3179 5.3337 6.2821 6.3081 6.6602 6.6661 6.8909 6.9436 7.4056 7.4790 7.7704 7.7829 8.7399 8.8308 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 0.0000 0.0000 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 0.2151-0.0122 ( 8181 PWs) bands (ev): -17.4980 -17.4980 -17.4872 -17.4872 -12.4909 -12.4909 -12.3927 -12.3926 -11.8522 -11.8522 -11.8328 -11.8328 -6.7899 -6.7898 -6.6659 -6.6657 -5.1450 -5.1394 -4.9522 -4.9452 -4.8991 -4.8934 -4.6927 -4.6811 -4.5362 -4.5346 -4.5094 -4.5075 -2.4861 -2.4761 -2.3156 -2.3061 -2.2694 -2.2197 -2.1533 -2.1030 -1.3952 -1.3797 -1.2089 -1.1627 -1.0693 -0.9969 -0.9533 -0.9231 -0.9039 -0.8354 -0.8155 -0.7902 -0.2677 -0.2316 -0.1311 -0.1221 0.1015 0.1229 0.6428 0.6668 0.7567 0.7658 1.0382 1.0654 1.0807 1.1074 1.3071 1.3430 1.4687 1.4818 1.7483 1.7661 5.4000 5.4144 6.3935 6.4549 6.5852 6.6182 6.8705 6.9399 7.3943 7.4711 7.6777 7.7090 8.7438 8.7563 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 0.0000 0.0000 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 0.2151 0.2169 ( 8182 PWs) bands (ev): -17.4962 -17.4961 -17.4890 -17.4890 -12.5165 -12.5164 -12.3884 -12.3884 -11.8552 -11.8551 -11.7977 -11.7977 -6.8389 -6.8385 -6.7280 -6.7278 -5.0612 -5.0516 -4.9137 -4.8891 -4.8648 -4.8460 -4.6974 -4.6913 -4.5301 -4.5227 -4.5145 -4.5124 -2.4826 -2.4170 -2.3433 -2.3013 -2.2658 -2.2425 -2.1648 -2.1366 -1.3947 -1.3800 -1.2197 -1.1655 -1.0563 -1.0112 -0.9750 -0.9633 -0.9335 -0.9220 -0.8429 -0.8299 -0.2610 -0.2384 -0.1336 -0.1269 0.1068 0.1243 0.6355 0.6638 0.7566 0.7650 1.0361 1.0540 1.1309 1.1716 1.3171 1.3798 1.4448 1.4480 1.7599 1.7757 5.3727 5.3935 6.4074 6.4438 6.5701 6.5955 6.8759 6.9219 7.3123 7.3607 8.0407 8.0484 8.6651 8.7224 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 0.0000 0.0000 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 0.2151-0.2414 ( 8191 PWs) bands (ev): -17.4964 -17.4964 -17.4888 -17.4888 -12.5050 -12.5048 -12.3873 -12.3872 -11.8566 -11.8566 -11.8158 -11.8157 -6.8052 -6.8050 -6.6876 -6.6870 -5.0986 -5.0915 -4.9417 -4.9368 -4.8880 -4.8717 -4.7029 -4.6997 -4.5401 -4.5388 -4.5179 -4.5127 -2.4250 -2.3972 -2.3428 -2.3214 -2.2911 -2.2607 -2.2456 -2.1619 -1.3826 -1.3448 -1.1931 -1.1363 -1.0693 -0.9746 -0.9419 -0.9283 -0.9000 -0.8673 -0.8174 -0.7574 -0.2615 -0.2245 -0.1267 -0.1181 0.1107 0.1309 0.6229 0.6429 0.7560 0.7632 1.0347 1.0453 1.1104 1.1358 1.2895 1.3231 1.4388 1.4530 1.7466 1.7662 5.4033 5.4084 6.2890 6.3605 6.5893 6.6203 6.9408 7.0322 7.5195 7.5452 7.6425 7.6859 8.7202 8.7875 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 0.0000 0.0000 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 0.4302-0.0244 ( 8183 PWs) bands (ev): -17.4836 -17.4836 -17.4744 -17.4744 -12.4674 -12.4673 -12.3859 -12.3858 -11.8342 -11.8342 -11.8094 -11.8093 -6.8096 -6.8094 -6.6864 -6.6862 -5.0690 -5.0578 -4.9487 -4.9365 -4.8798 -4.8652 -4.7498 -4.7476 -4.7171 -4.7084 -4.6017 -4.5983 -2.5469 -2.5385 -2.3248 -2.3113 -2.2602 -2.2199 -2.1026 -2.0624 -1.3980 -1.3855 -1.2435 -1.1883 -1.0820 -1.0290 -0.9930 -0.9768 -0.9061 -0.8720 -0.8543 -0.8395 -0.3017 -0.2673 -0.1279 -0.1233 0.2545 0.2707 0.6615 0.6755 0.8094 0.8167 0.9659 0.9965 1.1073 1.1205 1.2746 1.2906 1.3962 1.4192 1.8635 1.8781 5.5243 5.5520 6.2691 6.3009 6.3925 6.4634 6.8726 6.9615 7.4368 7.4698 7.9418 7.9701 8.8284 8.8466 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 0.0000 0.0000 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 0.4302 0.2047 ( 8181 PWs) bands (ev): -17.4819 -17.4818 -17.4761 -17.4760 -12.4835 -12.4835 -12.3811 -12.3811 -11.8279 -11.8279 -11.7990 -11.7990 -6.8300 -6.8295 -6.7154 -6.7153 -5.0147 -5.0080 -4.9536 -4.9364 -4.8671 -4.8540 -4.7404 -4.7335 -4.7089 -4.7070 -4.6052 -4.5993 -2.5307 -2.4848 -2.3581 -2.3122 -2.2621 -2.2552 -2.1473 -2.1277 -1.3901 -1.3703 -1.2586 -1.1740 -1.0784 -1.0149 -0.9895 -0.9702 -0.9006 -0.8841 -0.8544 -0.7978 -0.2953 -0.2743 -0.1306 -0.1127 0.2524 0.2707 0.6357 0.6607 0.8057 0.8136 0.9458 0.9689 1.1160 1.1207 1.3051 1.3214 1.3693 1.3790 1.8547 1.8691 5.5252 5.5543 6.3174 6.3371 6.4627 6.5298 6.8077 6.8904 7.4152 7.4428 8.1041 8.1270 8.7430 8.7768 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 0.0000 0.0000 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 0.4302-0.2536 ( 8178 PWs) bands (ev): -17.4822 -17.4822 -17.4757 -17.4757 -12.4681 -12.4680 -12.3793 -12.3792 -11.8342 -11.8342 -11.8186 -11.8186 -6.7858 -6.7857 -6.6638 -6.6632 -5.0781 -5.0767 -4.9938 -4.9919 -4.8622 -4.8526 -4.7615 -4.7574 -4.7214 -4.7084 -4.6216 -4.6169 -2.4814 -2.4634 -2.3509 -2.3428 -2.3103 -2.2645 -2.2210 -2.1457 -1.3563 -1.3479 -1.2136 -1.1468 -1.0749 -0.9814 -0.9333 -0.9176 -0.8727 -0.8479 -0.8022 -0.7316 -0.2918 -0.2554 -0.1179 -0.1058 0.2576 0.2702 0.6220 0.6374 0.7988 0.8049 0.9465 0.9566 1.0753 1.0933 1.2586 1.2754 1.3566 1.3867 1.8496 1.8608 5.5609 5.5742 6.3097 6.3420 6.4223 6.5001 6.9116 7.0093 7.3766 7.4028 7.7331 7.7721 8.8068 8.8337 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 0.0000 0.0000 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 0.6454-0.0366 ( 8176 PWs) bands (ev): -17.4719 -17.4719 -17.4641 -17.4641 -12.4462 -12.4462 -12.3832 -12.3832 -11.8116 -11.8115 -11.7981 -11.7980 -6.8242 -6.8241 -6.6997 -6.6996 -5.0137 -5.0040 -4.9746 -4.9721 -4.9235 -4.9192 -4.8888 -4.8764 -4.7353 -4.7340 -4.5694 -4.5668 -2.5873 -2.5845 -2.3355 -2.3283 -2.2718 -2.2571 -2.0680 -2.0549 -1.3669 -1.3512 -1.2575 -1.2023 -1.1518 -1.1164 -1.0283 -1.0181 -0.9408 -0.9355 -0.8692 -0.8598 -0.2905 -0.2687 -0.1441 -0.1351 0.3791 0.3873 0.7139 0.7377 0.8109 0.8537 0.8801 0.8903 1.1880 1.2006 1.2729 1.3101 1.3592 1.3992 1.9432 1.9517 5.6419 5.6598 6.0916 6.1056 6.1975 6.2070 6.7267 6.7555 7.6831 7.6905 8.0968 8.1196 8.8584 8.9626 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 0.0000 0.0000 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 0.6454 0.1925 ( 8180 PWs) bands (ev): -17.4704 -17.4704 -17.4656 -17.4656 -12.4498 -12.4498 -12.3753 -12.3752 -11.8115 -11.8114 -11.8049 -11.8049 -6.8049 -6.8044 -6.6842 -6.6841 -5.0655 -5.0618 -5.0077 -5.0049 -4.9075 -4.9013 -4.8422 -4.8362 -4.7493 -4.7461 -4.5888 -4.5822 -2.5570 -2.5284 -2.3799 -2.3455 -2.3067 -2.2921 -2.1655 -2.1383 -1.3670 -1.3174 -1.2403 -1.1655 -1.0968 -1.0593 -0.9863 -0.9625 -0.8818 -0.8606 -0.8469 -0.7767 -0.2737 -0.2576 -0.1432 -0.1248 0.3708 0.3839 0.6454 0.6903 0.8046 0.8258 0.8606 0.8866 1.1305 1.1739 1.2712 1.2879 1.3523 1.3772 1.9097 1.9226 5.6715 5.6996 6.1622 6.1700 6.2845 6.3051 6.7640 6.7965 7.5351 7.5745 7.8270 7.8524 8.8972 8.9049 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 0.0000 0.0000 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 0.6454-0.2658 ( 8157 PWs) bands (ev): -17.4706 -17.4706 -17.4654 -17.4654 -12.4426 -12.4425 -12.3742 -12.3741 -11.8242 -11.8242 -11.8044 -11.8043 -6.7842 -6.7840 -6.6606 -6.6604 -5.0956 -5.0897 -5.0203 -5.0186 -4.9054 -4.9023 -4.8621 -4.8595 -4.7518 -4.7454 -4.5947 -4.5913 -2.5394 -2.5226 -2.3746 -2.3533 -2.3292 -2.2926 -2.1951 -2.1462 -1.3527 -1.3164 -1.1869 -1.1459 -1.1107 -1.0586 -0.9688 -0.9527 -0.8603 -0.8565 -0.7815 -0.7763 -0.2743 -0.2445 -0.1373 -0.1233 0.3731 0.3788 0.6446 0.6740 0.7874 0.8268 0.8656 0.8853 1.1073 1.1371 1.2770 1.2973 1.3400 1.3728 1.9126 1.9162 5.6851 5.7027 6.1548 6.1600 6.2900 6.3083 6.8338 6.8611 7.4716 7.4738 7.6895 7.7135 8.9191 8.9245 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 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 8193 PWs) bands (ev): -17.5023 -17.5023 -17.4942 -17.4942 -12.4789 -12.4789 -12.4038 -12.4037 -11.8654 -11.8654 -11.8623 -11.8623 -6.7636 -6.7635 -6.6756 -6.6756 -5.1444 -5.1440 -5.0006 -5.0005 -4.8406 -4.8400 -4.7010 -4.7003 -4.4356 -4.4343 -4.4168 -4.4153 -2.4913 -2.4806 -2.3926 -2.3882 -2.2321 -2.2135 -2.1747 -2.1686 -1.3484 -1.3286 -1.2075 -1.1703 -1.0621 -1.0240 -0.9763 -0.9242 -0.8233 -0.8207 -0.8154 -0.7754 -0.1917 -0.1856 -0.1477 -0.1470 0.1612 0.1775 0.6049 0.6109 0.7501 0.7570 0.9363 0.9688 1.1122 1.1169 1.3751 1.4004 1.4922 1.4971 1.5854 1.6005 5.5842 5.5948 6.4677 6.5036 6.6182 6.6528 6.7861 6.8716 7.5067 7.5322 7.6349 7.6379 8.6464 8.6521 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 0.0000 0.0000 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 = 0.2500-0.0000 0.2291 ( 8191 PWs) bands (ev): -17.5010 -17.5010 -17.4954 -17.4954 -12.5015 -12.5014 -12.4047 -12.4046 -11.8698 -11.8697 -11.8240 -11.8240 -6.8130 -6.8128 -6.7341 -6.7337 -5.0601 -5.0515 -4.9292 -4.9259 -4.8370 -4.8277 -4.7114 -4.7029 -4.4308 -4.4288 -4.4210 -4.4184 -2.5098 -2.4873 -2.4496 -2.4260 -2.2078 -2.1926 -2.1414 -2.1214 -1.3565 -1.3312 -1.2145 -1.1735 -1.0564 -1.0402 -0.9960 -0.9607 -0.8993 -0.8720 -0.8419 -0.8182 -0.1916 -0.1888 -0.1603 -0.1525 0.1736 0.1780 0.6046 0.6074 0.7546 0.7595 0.9734 0.9999 1.1540 1.1626 1.3833 1.3980 1.4778 1.4946 1.5704 1.5876 5.5478 5.5708 6.3952 6.4516 6.5712 6.6137 6.8459 6.8695 7.4857 7.5480 7.8260 7.8349 8.7454 8.7750 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 0.0000 0.0000 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 = 0.2500 0.2151-0.0122 ( 8197 PWs) bands (ev): -17.4961 -17.4961 -17.4885 -17.4885 -12.4710 -12.4710 -12.4004 -12.4004 -11.8597 -11.8595 -11.8457 -11.8455 -6.7734 -6.7733 -6.6863 -6.6861 -5.1171 -5.1123 -4.9857 -4.9797 -4.8376 -4.8320 -4.6943 -4.6848 -4.5364 -4.5351 -4.5178 -4.5155 -2.5000 -2.4911 -2.3604 -2.3351 -2.2366 -2.2128 -2.1765 -2.1445 -1.3678 -1.3460 -1.2193 -1.1628 -1.0752 -1.0366 -0.9420 -0.9207 -0.8659 -0.8399 -0.8039 -0.7908 -0.2632 -0.2401 -0.1253 -0.1160 0.2031 0.2227 0.6086 0.6433 0.7649 0.7750 0.9445 0.9694 1.1170 1.1298 1.3099 1.3403 1.4599 1.4731 1.6369 1.6539 5.5762 5.5938 6.3719 6.4450 6.6217 6.6803 6.8345 6.9052 7.4700 7.5457 7.7029 7.7271 8.7030 8.7235 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 0.0000 0.0000 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 = 0.2500 0.2151 0.2169 ( 8174 PWs) bands (ev): -17.4947 -17.4947 -17.4897 -17.4897 -12.4940 -12.4940 -12.4020 -12.4020 -11.8558 -11.8558 -11.8137 -11.8136 -6.8248 -6.8246 -6.7472 -6.7470 -5.0266 -5.0187 -4.9138 -4.9066 -4.8294 -4.8239 -4.7085 -4.7025 -4.5269 -4.5230 -4.5089 -4.5063 -2.5281 -2.5058 -2.3903 -2.3730 -2.2195 -2.1905 -2.1275 -2.1145 -1.3703 -1.3561 -1.2294 -1.1724 -1.0853 -1.0679 -0.9713 -0.9568 -0.9120 -0.8843 -0.8445 -0.8300 -0.2648 -0.2493 -0.1311 -0.1164 0.2052 0.2268 0.6064 0.6403 0.7703 0.7780 0.9685 0.9883 1.1540 1.1775 1.3042 1.3555 1.4373 1.4494 1.6492 1.6676 5.5435 5.5670 6.3684 6.4306 6.5884 6.6462 6.8271 6.8773 7.4818 7.5232 8.0161 8.0292 8.7262 8.7620 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 0.0000 0.0000 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 = 0.2500 0.2151-0.2414 ( 8188 PWs) bands (ev): -17.4949 -17.4949 -17.4895 -17.4895 -12.4833 -12.4832 -12.3986 -12.3986 -11.8604 -11.8603 -11.8301 -11.8300 -6.7898 -6.7895 -6.7071 -6.7065 -5.0766 -5.0705 -4.9693 -4.9662 -4.8309 -4.8192 -4.7022 -4.6982 -4.5413 -4.5380 -4.5179 -4.5126 -2.4944 -2.4720 -2.4324 -2.4105 -2.2243 -2.2061 -2.1635 -2.1306 -1.3549 -1.3276 -1.2092 -1.1494 -1.0682 -1.0317 -0.9441 -0.9044 -0.8652 -0.8509 -0.8202 -0.7780 -0.2625 -0.2391 -0.1206 -0.1116 0.2049 0.2250 0.5964 0.6279 0.7647 0.7746 0.9594 0.9800 1.1349 1.1509 1.2913 1.3187 1.4316 1.4461 1.6234 1.6460 5.5722 5.5913 6.3289 6.4341 6.5768 6.6572 6.8638 6.9276 7.5016 7.5458 7.7484 7.7818 8.7049 8.7171 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 0.0000 0.0000 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 = 0.2500 0.4302-0.0244 ( 8173 PWs) bands (ev): -17.4820 -17.4820 -17.4755 -17.4755 -12.4523 -12.4522 -12.3941 -12.3941 -11.8359 -11.8356 -11.8183 -11.8180 -6.7939 -6.7938 -6.7073 -6.7071 -5.0516 -5.0421 -4.9641 -4.9548 -4.8580 -4.8478 -4.7675 -4.7554 -4.7137 -4.7017 -4.6176 -4.6133 -2.5113 -2.5021 -2.3149 -2.2897 -2.2500 -2.2122 -2.1700 -2.1205 -1.3694 -1.3408 -1.2401 -1.1876 -1.0921 -1.0573 -0.9679 -0.9548 -0.9018 -0.8757 -0.8620 -0.8308 -0.3100 -0.2879 -0.1365 -0.1284 0.3155 0.3336 0.6497 0.6650 0.8222 0.8339 0.9479 0.9701 1.1213 1.1559 1.2725 1.2981 1.4091 1.4306 1.7413 1.7468 5.5213 5.5460 6.1324 6.1660 6.6066 6.6286 6.8691 6.9270 7.5486 7.5894 7.8976 7.9236 8.7896 8.8193 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 0.0000 0.0000 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 = 0.2500 0.4302 0.2047 ( 8193 PWs) bands (ev): -17.4808 -17.4807 -17.4767 -17.4767 -12.4662 -12.4661 -12.3932 -12.3931 -11.8284 -11.8282 -11.8072 -11.8071 -6.8157 -6.8152 -6.7353 -6.7351 -5.0013 -4.9967 -4.9578 -4.9445 -4.8643 -4.8530 -4.7742 -4.7670 -4.6864 -4.6752 -4.6062 -4.6003 -2.5282 -2.5030 -2.3457 -2.3312 -2.2508 -2.2222 -2.1382 -2.1322 -1.3635 -1.3332 -1.2461 -1.1787 -1.0866 -1.0558 -0.9891 -0.9619 -0.8868 -0.8688 -0.8586 -0.8163 -0.3099 -0.2963 -0.1339 -0.1159 0.3046 0.3295 0.6372 0.6562 0.8237 0.8303 0.9415 0.9615 1.1085 1.1333 1.3011 1.3158 1.3820 1.4005 1.7446 1.7524 5.5078 5.5349 6.1539 6.1901 6.6278 6.6570 6.8550 6.9125 7.5835 7.6095 8.0444 8.0613 8.7460 8.7638 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 0.0000 0.0000 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 = 0.2500 0.4302-0.2536 ( 8176 PWs) bands (ev): -17.4810 -17.4810 -17.4765 -17.4764 -12.4522 -12.4520 -12.3887 -12.3887 -11.8373 -11.8369 -11.8257 -11.8254 -6.7698 -6.7695 -6.6837 -6.6833 -5.0738 -5.0700 -5.0113 -5.0091 -4.8583 -4.8464 -4.7837 -4.7769 -4.6893 -4.6835 -4.6222 -4.6186 -2.4941 -2.4780 -2.3882 -2.3641 -2.2542 -2.2310 -2.1933 -2.1412 -1.3378 -1.3022 -1.2198 -1.1503 -1.0754 -1.0186 -0.9350 -0.8987 -0.8545 -0.8422 -0.8082 -0.7531 -0.3037 -0.2818 -0.1236 -0.1117 0.3013 0.3239 0.6234 0.6453 0.8172 0.8235 0.9331 0.9478 1.0879 1.1082 1.2684 1.2901 1.3608 1.3874 1.7290 1.7377 5.5408 5.5575 6.1734 6.2176 6.6387 6.6641 6.8837 6.9388 7.4629 7.5000 7.7590 7.7870 8.7495 8.7617 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 0.0000 0.0000 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 = 0.2500 0.6454-0.0366 ( 8164 PWs) bands (ev): -17.4706 -17.4706 -17.4651 -17.4651 -12.4357 -12.4357 -12.3910 -12.3910 -11.8108 -11.8107 -11.8012 -11.8011 -6.8089 -6.8088 -6.7212 -6.7211 -5.0270 -5.0168 -5.0056 -4.9885 -4.9197 -4.9071 -4.8823 -4.8714 -4.7249 -4.7166 -4.6032 -4.6001 -2.5181 -2.5119 -2.3072 -2.2965 -2.2630 -2.2419 -2.1366 -2.1107 -1.3398 -1.3075 -1.2550 -1.2147 -1.1214 -1.0848 -1.0258 -1.0026 -0.9431 -0.9313 -0.9075 -0.8680 -0.2941 -0.2727 -0.1845 -0.1660 0.4356 0.4436 0.6819 0.7059 0.8333 0.8682 0.9126 0.9277 1.1886 1.2154 1.2961 1.3221 1.3943 1.4263 1.8127 1.8223 5.4337 5.4468 5.8494 5.8706 6.5630 6.5794 6.8160 6.8482 7.7354 7.7440 8.0173 8.0421 8.8698 8.9494 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 0.0000 0.0000 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 = 0.2500 0.6454 0.1925 ( 8165 PWs) bands (ev): -17.4695 -17.4695 -17.4661 -17.4661 -12.4379 -12.4379 -12.3851 -12.3850 -11.8115 -11.8113 -11.8067 -11.8065 -6.7895 -6.7891 -6.7045 -6.7043 -5.0690 -5.0596 -5.0323 -5.0213 -4.9229 -4.9173 -4.8775 -4.8702 -4.7048 -4.7004 -4.6017 -4.5960 -2.5197 -2.4968 -2.3623 -2.3408 -2.2769 -2.2584 -2.1715 -2.1478 -1.3429 -1.2820 -1.2379 -1.1718 -1.0779 -1.0327 -0.9909 -0.9628 -0.9011 -0.8781 -0.8622 -0.7850 -0.2853 -0.2657 -0.1768 -0.1498 0.4193 0.4292 0.6501 0.6747 0.8110 0.8436 0.9028 0.9130 1.1286 1.1685 1.3074 1.3108 1.3699 1.3907 1.8031 1.8104 5.4406 5.4587 5.9000 5.9234 6.6204 6.6382 6.8725 6.9069 7.6265 7.6618 7.8483 7.8880 8.8235 8.8419 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 0.0000 0.0000 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 = 0.2500 0.6454-0.2658 ( 8152 PWs) bands (ev): -17.4697 -17.4696 -17.4660 -17.4660 -12.4314 -12.4314 -12.3829 -12.3829 -11.8223 -11.8223 -11.8083 -11.8082 -6.7681 -6.7679 -6.6808 -6.6807 -5.0974 -5.0859 -5.0468 -5.0364 -4.9298 -4.9224 -4.8947 -4.8905 -4.7059 -4.7001 -4.6050 -4.6019 -2.5040 -2.4892 -2.3768 -2.3518 -2.2820 -2.2556 -2.1993 -2.1514 -1.3296 -1.2794 -1.2063 -1.1612 -1.0768 -1.0302 -0.9769 -0.9327 -0.8868 -0.8655 -0.8294 -0.7606 -0.2805 -0.2555 -0.1743 -0.1501 0.4156 0.4278 0.6463 0.6679 0.8067 0.8304 0.9025 0.9083 1.1238 1.1461 1.2984 1.3151 1.3612 1.3806 1.7984 1.8076 5.4501 5.4608 5.9121 5.9345 6.6164 6.6465 6.9153 6.9290 7.5469 7.5616 7.7340 7.7704 8.8525 8.8764 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 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 8198 PWs) bands (ev): -17.4979 -17.4979 -17.4978 -17.4978 -12.4338 -12.4338 -12.4338 -12.4338 -11.8763 -11.8763 -11.8763 -11.8763 -6.7211 -6.7211 -6.7211 -6.7211 -5.0727 -5.0727 -5.0724 -5.0724 -4.7356 -4.7356 -4.7356 -4.7356 -4.4275 -4.4275 -4.4258 -4.4258 -2.4886 -2.4886 -2.4816 -2.4816 -2.1975 -2.1975 -2.1928 -2.1928 -1.2891 -1.2891 -1.2585 -1.2585 -1.0027 -1.0027 -0.9577 -0.9577 -0.8102 -0.8102 -0.7940 -0.7940 -0.1656 -0.1656 -0.1642 -0.1642 0.4315 0.4315 0.4467 0.4467 0.7960 0.7960 0.8223 0.8223 1.1852 1.1852 1.2136 1.2136 1.5220 1.5220 1.5306 1.5306 6.1447 6.1447 6.1496 6.1496 6.7415 6.7415 6.7455 6.7455 7.6100 7.6100 7.6161 7.6161 8.7820 8.7823 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 0.0000 0.0000 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 =-0.5000 0.0000 0.2291 ( 8194 PWs) bands (ev): -17.4978 -17.4978 -17.4978 -17.4978 -12.4477 -12.4477 -12.4476 -12.4476 -11.8571 -11.8571 -11.8571 -11.8571 -6.7758 -6.7758 -6.7755 -6.7755 -4.9883 -4.9883 -4.9818 -4.9818 -4.7493 -4.7493 -4.7397 -4.7397 -4.4211 -4.4211 -4.4193 -4.4193 -2.5412 -2.5412 -2.5293 -2.5293 -2.1414 -2.1414 -2.1307 -2.1307 -1.3038 -1.3038 -1.2709 -1.2709 -1.0215 -1.0215 -0.9873 -0.9873 -0.8628 -0.8628 -0.8320 -0.8320 -0.1769 -0.1769 -0.1692 -0.1692 0.4403 0.4403 0.4497 0.4497 0.8150 0.8150 0.8364 0.8364 1.2300 1.2300 1.2533 1.2533 1.4931 1.4931 1.5068 1.5068 6.0779 6.0779 6.1086 6.1086 6.7113 6.7113 6.7534 6.7534 7.7289 7.7289 7.7749 7.7749 8.7408 8.7429 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 0.0000 0.0000 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 =-0.5000 0.2151-0.0122 ( 8200 PWs) bands (ev): -17.4920 -17.4920 -17.4919 -17.4919 -12.4295 -12.4295 -12.4294 -12.4294 -11.8636 -11.8636 -11.8621 -11.8621 -6.7320 -6.7320 -6.7312 -6.7312 -5.0542 -5.0542 -5.0437 -5.0437 -4.7389 -4.7389 -4.7322 -4.7322 -4.5344 -4.5344 -4.5267 -4.5267 -2.4609 -2.4609 -2.4446 -2.4446 -2.2077 -2.2077 -2.1759 -2.1759 -1.3264 -1.3264 -1.2174 -1.2174 -1.0492 -1.0492 -0.9297 -0.9297 -0.8398 -0.8398 -0.7943 -0.7943 -0.2569 -0.2569 -0.1086 -0.1086 0.3645 0.3645 0.5743 0.5743 0.7868 0.7868 0.8381 0.8381 1.1821 1.1821 1.2631 1.2631 1.4465 1.4465 1.5625 1.5625 6.0052 6.0052 6.0838 6.0838 6.7710 6.7710 6.8132 6.8132 7.6405 7.6405 7.6827 7.6827 8.8324 8.8324 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 0.0000 0.0000 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 =-0.5000 0.2151 0.2169 ( 8182 PWs) bands (ev): -17.4919 -17.4919 -17.4918 -17.4918 -12.4437 -12.4437 -12.4436 -12.4436 -11.8437 -11.8437 -11.8422 -11.8422 -6.7889 -6.7889 -6.7879 -6.7879 -4.9627 -4.9627 -4.9527 -4.9527 -4.7566 -4.7566 -4.7509 -4.7509 -4.5188 -4.5188 -4.5062 -4.5062 -2.5132 -2.5132 -2.4972 -2.4972 -2.1469 -2.1469 -2.1133 -2.1133 -1.3368 -1.3368 -1.2338 -1.2338 -1.0836 -1.0836 -0.9677 -0.9677 -0.8707 -0.8707 -0.8424 -0.8424 -0.2670 -0.2670 -0.1124 -0.1124 0.3711 0.3711 0.5732 0.5732 0.8110 0.8110 0.8519 0.8519 1.1967 1.1967 1.2855 1.2855 1.4476 1.4476 1.5549 1.5549 5.9629 5.9629 6.0361 6.0361 6.7676 6.7676 6.8109 6.8109 7.8171 7.8171 7.8448 7.8448 8.8028 8.8028 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 0.0000 0.0000 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 =-0.5000 0.2151-0.2414 ( 8198 PWs) bands (ev): -17.4919 -17.4919 -17.4918 -17.4918 -12.4359 -12.4359 -12.4357 -12.4357 -11.8550 -11.8550 -11.8535 -11.8535 -6.7506 -6.7506 -6.7498 -6.7498 -5.0244 -5.0244 -5.0171 -5.0171 -4.7432 -4.7432 -4.7354 -4.7354 -4.5292 -4.5292 -4.5233 -4.5233 -2.5162 -2.5162 -2.4951 -2.4951 -2.1613 -2.1613 -2.1384 -2.1384 -1.3119 -1.3119 -1.2239 -1.2239 -1.0400 -1.0400 -0.9286 -0.9286 -0.8356 -0.8356 -0.8073 -0.8073 -0.2584 -0.2584 -0.1061 -0.1061 0.3573 0.3573 0.5701 0.5701 0.7953 0.7953 0.8453 0.8453 1.1844 1.1844 1.2935 1.2935 1.4258 1.4258 1.5168 1.5168 5.9876 5.9876 6.0670 6.0670 6.7607 6.7607 6.8035 6.8035 7.6923 7.6923 7.7245 7.7245 8.8083 8.8097 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 0.0000 0.0000 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 =-0.5000 0.4302-0.0244 ( 8170 PWs) bands (ev): -17.4786 -17.4786 -17.4784 -17.4784 -12.4198 -12.4198 -12.4197 -12.4197 -11.8331 -11.8331 -11.8312 -11.8312 -6.7537 -6.7537 -6.7525 -6.7525 -5.0139 -5.0139 -4.9925 -4.9925 -4.8195 -4.8195 -4.7966 -4.7966 -4.6672 -4.6672 -4.6587 -4.6587 -2.4056 -2.4056 -2.3785 -2.3785 -2.2228 -2.2228 -2.1767 -2.1767 -1.3267 -1.3267 -1.2053 -1.2053 -1.0891 -1.0891 -0.9513 -0.9513 -0.8927 -0.8927 -0.8358 -0.8358 -0.3129 -0.3129 -0.1310 -0.1310 0.4075 0.4075 0.6330 0.6330 0.8500 0.8500 0.9130 0.9130 1.1494 1.1494 1.3162 1.3162 1.4444 1.4444 1.5901 1.5901 5.7216 5.7216 5.8237 5.8237 6.8243 6.8243 6.8668 6.8668 7.7428 7.7428 7.7951 7.7951 8.9699 8.9699 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 0.0000 0.0000 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 =-0.5000 0.4302 0.2047 ( 8132 PWs) bands (ev): -17.4785 -17.4785 -17.4784 -17.4784 -12.4271 -12.4271 -12.4270 -12.4270 -11.8229 -11.8229 -11.8210 -11.8210 -6.7786 -6.7786 -6.7773 -6.7773 -4.9806 -4.9806 -4.9625 -4.9625 -4.8348 -4.8348 -4.8236 -4.8236 -4.6367 -4.6367 -4.6252 -4.6252 -2.4620 -2.4620 -2.4384 -2.4384 -2.1762 -2.1762 -2.1330 -2.1330 -1.3214 -1.3214 -1.2016 -1.2016 -1.0985 -1.0985 -0.9692 -0.9692 -0.8735 -0.8735 -0.8431 -0.8431 -0.3211 -0.3211 -0.1213 -0.1213 0.3944 0.3944 0.6333 0.6333 0.8564 0.8564 0.9184 0.9184 1.1081 1.1081 1.3058 1.3058 1.4618 1.4618 1.5904 1.5904 5.7114 5.7114 5.8121 5.8121 6.8463 6.8463 6.8771 6.8771 7.8495 7.8495 7.8862 7.8862 8.8758 8.8763 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 0.0000 0.0000 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 =-0.5000 0.4302-0.2536 ( 8176 PWs) bands (ev): -17.4786 -17.4786 -17.4784 -17.4784 -12.4172 -12.4172 -12.4171 -12.4171 -11.8373 -11.8373 -11.8353 -11.8353 -6.7291 -6.7291 -6.7280 -6.7280 -5.0519 -5.0519 -5.0405 -5.0405 -4.8296 -4.8296 -4.8175 -4.8175 -4.6439 -4.6439 -4.6393 -4.6393 -2.4644 -2.4644 -2.4342 -2.4342 -2.1930 -2.1930 -2.1607 -2.1607 -1.2895 -1.2895 -1.1956 -1.1956 -1.0586 -1.0586 -0.9108 -0.9108 -0.8401 -0.8401 -0.7910 -0.7910 -0.3094 -0.3094 -0.1159 -0.1159 0.3816 0.3816 0.6266 0.6266 0.8475 0.8475 0.8986 0.8986 1.0931 1.0931 1.3012 1.3012 1.4430 1.4430 1.5584 1.5584 5.7365 5.7365 5.8395 5.8395 6.8502 6.8502 6.8813 6.8813 7.6573 7.6573 7.7084 7.7084 8.9170 8.9183 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 0.0000 0.0000 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 =-0.5000 0.6454-0.0366 ( 8166 PWs) bands (ev): -17.4677 -17.4677 -17.4676 -17.4676 -12.4120 -12.4120 -12.4120 -12.4120 -11.8076 -11.8076 -11.8067 -11.8067 -6.7684 -6.7684 -6.7677 -6.7677 -5.0353 -5.0353 -5.0139 -5.0139 -4.9050 -4.9050 -4.8802 -4.8802 -4.6728 -4.6728 -4.6668 -4.6668 -2.3643 -2.3643 -2.3414 -2.3414 -2.2354 -2.2354 -2.2019 -2.2019 -1.2849 -1.2849 -1.2264 -1.2264 -1.0882 -1.0882 -1.0117 -1.0117 -0.9376 -0.9376 -0.9026 -0.9026 -0.2885 -0.2885 -0.2077 -0.2077 0.5269 0.5269 0.6171 0.6171 0.8877 0.8877 0.9521 0.9521 1.2174 1.2174 1.3065 1.3065 1.5326 1.5326 1.6055 1.6055 5.4809 5.4809 5.5316 5.5316 6.8290 6.8290 6.8459 6.8459 7.8528 7.8528 7.8832 7.8832 9.0083 9.0090 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 0.0000 0.0000 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 =-0.5000 0.6454 0.1925 ( 8162 PWs) bands (ev): -17.4677 -17.4677 -17.4676 -17.4676 -12.4104 -12.4104 -12.4104 -12.4104 -11.8103 -11.8103 -11.8094 -11.8094 -6.7497 -6.7497 -6.7489 -6.7489 -5.0641 -5.0641 -5.0457 -5.0457 -4.9270 -4.9270 -4.9092 -4.9092 -4.6436 -4.6436 -4.6365 -4.6365 -2.4235 -2.4235 -2.4050 -2.4050 -2.2126 -2.2126 -2.1785 -2.1785 -1.2781 -1.2781 -1.1933 -1.1933 -1.0637 -1.0637 -0.9754 -0.9754 -0.8944 -0.8944 -0.8373 -0.8373 -0.2896 -0.2896 -0.1881 -0.1881 0.5016 0.5016 0.6056 0.6056 0.8739 0.8739 0.9330 0.9330 1.1671 1.1671 1.2661 1.2661 1.5331 1.5331 1.6030 1.6030 5.4965 5.4965 5.5495 5.5495 6.8690 6.8690 6.8935 6.8935 7.7617 7.7617 7.8229 7.8229 8.8704 8.8704 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 0.0000 0.0000 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 =-0.5000 0.6454-0.2658 ( 8144 PWs) bands (ev): -17.4677 -17.4677 -17.4676 -17.4676 -12.4060 -12.4060 -12.4059 -12.4059 -11.8168 -11.8168 -11.8159 -11.8159 -6.7268 -6.7268 -6.7262 -6.7262 -5.0844 -5.0844 -5.0685 -5.0685 -4.9404 -4.9404 -4.9226 -4.9226 -4.6444 -4.6444 -4.6382 -4.6382 -2.4240 -2.4240 -2.4008 -2.4008 -2.2194 -2.2194 -2.1911 -2.1911 -1.2596 -1.2596 -1.1995 -1.1995 -1.0425 -1.0425 -0.9636 -0.9636 -0.8753 -0.8753 -0.8093 -0.8093 -0.2785 -0.2785 -0.1915 -0.1915 0.4988 0.4988 0.6005 0.6005 0.8723 0.8723 0.9180 0.9180 1.1599 1.1599 1.2622 1.2622 1.5342 1.5342 1.5902 1.5902 5.5046 5.5046 5.5557 5.5557 6.8717 6.8717 6.8998 6.8998 7.6812 7.6812 7.7402 7.7402 8.8890 8.8890 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 0.0000 0.0000 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 2.3943 ev ! total energy = -336.85950531 Ry Harris-Foulkes estimate = -336.85950531 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.66206911 Ry hartree contribution = 98.56242978 Ry xc contribution = -119.77682811 Ry ewald contribution = -185.98303788 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H3AuC2NCl.save init_run : 15.64s CPU 8.46s WALL ( 1 calls) electrons : 309.36s CPU 188.55s WALL ( 1 calls) Called by init_run: wfcinit : 13.35s CPU 6.94s WALL ( 1 calls) potinit : 0.36s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 257.16s CPU 161.07s WALL ( 10 calls) sum_band : 47.80s CPU 24.95s WALL ( 10 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.28s CPU 0.14s WALL ( 11 calls) newd : 4.02s CPU 2.34s WALL ( 11 calls) mix_rho : 0.15s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.27s WALL ( 693 calls) cegterg : 252.72s CPU 158.72s WALL ( 330 calls) Called by sum_band: sum_band:bec : 5.74s CPU 2.92s WALL ( 330 calls) addusdens : 2.01s CPU 1.31s WALL ( 10 calls) Called by *egterg: h_psi : 185.81s CPU 106.42s WALL ( 1490 calls) s_psi : 7.54s CPU 4.37s WALL ( 1490 calls) g_psi : 0.16s CPU 0.07s WALL ( 1127 calls) cdiaghg : 52.73s CPU 41.70s WALL ( 1457 calls) cegterg:over : 7.29s CPU 5.19s WALL ( 1127 calls) cegterg:upda : 4.87s CPU 3.10s WALL ( 1127 calls) cegterg:last : 0.75s CPU 0.84s WALL ( 330 calls) cdiaghg:chol : 1.91s CPU 1.56s WALL ( 1457 calls) cdiaghg:inve : 1.27s CPU 1.07s WALL ( 1457 calls) cdiaghg:para : 3.47s CPU 2.86s WALL ( 2914 calls) Called by h_psi: h_psi:vloc : 168.88s CPU 96.35s WALL ( 1490 calls) h_psi:vnl : 16.71s CPU 9.95s WALL ( 1490 calls) add_vuspsi : 9.04s CPU 5.29s WALL ( 1490 calls) General routines calbec : 10.81s CPU 6.27s WALL ( 1820 calls) fft : 0.84s CPU 0.45s WALL ( 325 calls) ffts : 0.11s CPU 0.06s WALL ( 84 calls) fftw : 198.01s CPU 111.00s WALL ( 373296 calls) interpolate : 0.26s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 141.66s CPU 81.12s WALL ( 373705 calls) PWSCF : 5m35.78s CPU 3m35.37s WALL This run was terminated on: 22:34: 4 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=