Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 9:54 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 99 27 3487 3374 490 Max 102 100 28 3490 3386 493 Sum 3651 3585 985 125581 121697 17685 bravais-lattice index = 14 lattice parameter (alat) = 12.4835 a.u. unit-cell volume = 1258.4297 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 12.483536 celldm(2)= 1.000000 celldm(3)= 0.717892 celldm(4)= 0.042652 celldm(5)= 0.042652 celldm(6)= 0.431289 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.431289 0.902214 0.000000 ) a(3) = ( 0.030620 0.019301 0.716979 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.478034 -0.029838 ) b(2) = ( 0.000000 1.108385 -0.029838 ) b(3) = ( 0.000000 0.000000 1.394740 ) 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 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2789480), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5578960), wk = 0.0250000 k( 4) = ( 0.0000000 0.2770962 -0.0074594), wk = 0.0250000 k( 5) = ( 0.0000000 0.2770962 0.2714886), wk = 0.0250000 k( 6) = ( 0.0000000 0.2770962 0.5504366), wk = 0.0250000 k( 7) = ( 0.0000000 0.2770962 -0.5653555), wk = 0.0250000 k( 8) = ( 0.0000000 0.2770962 -0.2864074), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5541924 0.0149188), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5541924 0.2938669), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5541924 0.5728149), wk = 0.0250000 k( 12) = ( 0.2500000 -0.1195086 -0.0074594), wk = 0.0250000 k( 13) = ( 0.2500000 -0.1195086 0.2714886), wk = 0.0250000 k( 14) = ( 0.2500000 -0.1195086 0.5504366), wk = 0.0250000 k( 15) = ( 0.2500000 -0.1195086 -0.5653555), wk = 0.0250000 k( 16) = ( 0.2500000 -0.1195086 -0.2864074), wk = 0.0250000 k( 17) = ( 0.2500000 0.1575876 -0.0149188), wk = 0.0250000 k( 18) = ( 0.2500000 0.1575876 0.2640292), wk = 0.0250000 k( 19) = ( 0.2500000 0.1575876 0.5429772), wk = 0.0250000 k( 20) = ( 0.2500000 0.1575876 -0.5728149), wk = 0.0250000 k( 21) = ( 0.2500000 0.1575876 -0.2938669), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6737010 0.0074594), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6737010 0.2864074), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6737010 0.5653555), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6737010 -0.5504366), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6737010 -0.2714886), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3966048 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3966048 0.2789480), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3966048 0.5578960), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3966048 -0.5578960), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3966048 -0.2789480), wk = 0.0250000 k( 32) = ( -0.5000000 0.2390172 0.0149188), wk = 0.0125000 k( 33) = ( -0.5000000 0.2390172 0.2938669), wk = 0.0250000 k( 34) = ( -0.5000000 0.2390172 0.5728149), wk = 0.0250000 k( 35) = ( -0.5000000 0.5161134 0.0074594), wk = 0.0250000 k( 36) = ( -0.5000000 0.5161134 0.2864074), wk = 0.0250000 k( 37) = ( -0.5000000 0.5161134 0.5653555), wk = 0.0250000 k( 38) = ( -0.5000000 0.5161134 -0.5504366), wk = 0.0250000 k( 39) = ( -0.5000000 0.5161134 -0.2714886), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3151752 0.0298377), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3151752 0.3087857), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3151752 0.5877337), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 125581 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 121697 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 862, 70) NL pseudopotentials 1.55 Mb ( 431, 236) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3490) G-vector shells 0.03 Mb ( 3428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.68 Mb ( 862, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.50 Mb ( 236, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 57.92345, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 122.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 31.2 secs total energy = -257.80038568 Ry Harris-Foulkes estimate = -258.92056541 Ry estimated scf accuracy < 1.54569119 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 5.1 total cpu time spent up to now is 52.6 secs total energy = -257.85933538 Ry Harris-Foulkes estimate = -258.87344801 Ry estimated scf accuracy < 2.16658247 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.8 total cpu time spent up to now is 68.5 secs total energy = -258.30790593 Ry Harris-Foulkes estimate = -258.34374799 Ry estimated scf accuracy < 0.06522731 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 7.1 total cpu time spent up to now is 95.2 secs total energy = -258.39677320 Ry Harris-Foulkes estimate = -258.41403801 Ry estimated scf accuracy < 0.04321667 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 1.5 total cpu time spent up to now is 108.1 secs total energy = -258.39809220 Ry Harris-Foulkes estimate = -258.40051161 Ry estimated scf accuracy < 0.00514937 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 6.7 total cpu time spent up to now is 134.3 secs total energy = -258.40432927 Ry Harris-Foulkes estimate = -258.40645710 Ry estimated scf accuracy < 0.00918957 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 147.5 secs total energy = -258.40339817 Ry Harris-Foulkes estimate = -258.40454822 Ry estimated scf accuracy < 0.00403410 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 5.0 total cpu time spent up to now is 164.8 secs total energy = -258.40429328 Ry Harris-Foulkes estimate = -258.40429729 Ry estimated scf accuracy < 0.00000909 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 5.0 total cpu time spent up to now is 190.8 secs total energy = -258.40436018 Ry Harris-Foulkes estimate = -258.40436629 Ry estimated scf accuracy < 0.00001869 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 204.7 secs total energy = -258.40435977 Ry Harris-Foulkes estimate = -258.40436138 Ry estimated scf accuracy < 0.00000382 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 4.0 total cpu time spent up to now is 224.8 secs total energy = -258.40436167 Ry Harris-Foulkes estimate = -258.40436243 Ry estimated scf accuracy < 0.00000196 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 1.3 total cpu time spent up to now is 237.7 secs total energy = -258.40436175 Ry Harris-Foulkes estimate = -258.40436184 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 259.2 secs total energy = -258.40436201 Ry Harris-Foulkes estimate = -258.40436207 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 271.8 secs total energy = -258.40436199 Ry Harris-Foulkes estimate = -258.40436202 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 4.0 total cpu time spent up to now is 289.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15223 PWs) bands (ev): -17.2352 -17.2352 -16.5725 -16.5725 -16.5454 -16.5454 -16.2004 -16.2004 -15.0229 -15.0229 -14.9629 -14.9629 -12.2585 -12.2585 -5.2637 -5.2637 -5.2451 -5.2451 -4.2883 -4.2883 -3.7422 -3.7422 -3.5339 -3.5339 -3.0323 -3.0323 -2.5677 -2.5677 -2.4500 -2.4500 -2.4480 -2.4480 -2.0748 -2.0748 -1.8412 -1.8412 -1.5930 -1.5930 -0.9259 -0.9259 -0.7904 -0.7904 -0.0633 -0.0633 0.0712 0.0712 0.5683 0.5683 1.5713 1.5713 2.1580 2.1580 2.1975 2.1975 3.7458 3.7458 4.3125 4.3125 7.1547 7.1547 7.3383 7.3383 7.7201 7.7201 9.5879 9.5879 10.1615 10.1615 10.4771 10.4772 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 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 0.2789 ( 15187 PWs) bands (ev): -17.2136 -17.2136 -16.5634 -16.5634 -16.5587 -16.5587 -16.2068 -16.2068 -15.0226 -15.0226 -14.9601 -14.9601 -12.2636 -12.2636 -5.3403 -5.3403 -5.3138 -5.3138 -4.1920 -4.1920 -3.8635 -3.8635 -3.4125 -3.4125 -2.9592 -2.9592 -2.8612 -2.8612 -2.6398 -2.6398 -2.1846 -2.1846 -2.0802 -2.0802 -1.7866 -1.7866 -1.6340 -1.6340 -1.0072 -1.0072 -0.8715 -0.8715 -0.0334 -0.0334 0.0945 0.0945 0.7059 0.7059 1.5727 1.5727 2.2246 2.2246 2.2706 2.2706 3.7506 3.7506 4.3354 4.3354 7.2506 7.2506 7.3748 7.3748 8.1942 8.1942 9.2706 9.2706 10.0175 10.0175 10.3582 10.3583 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 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 0.5579 ( 15197 PWs) bands (ev): -17.1758 -17.1758 -16.5834 -16.5834 -16.5477 -16.5477 -16.2179 -16.2179 -15.0212 -15.0212 -14.9561 -14.9561 -12.2720 -12.2720 -5.4576 -5.4576 -5.4018 -5.4018 -4.1407 -4.1407 -3.8763 -3.8763 -3.4470 -3.4470 -2.9819 -2.9819 -2.8358 -2.8358 -2.5958 -2.5958 -2.2490 -2.2490 -2.1274 -2.1274 -2.0148 -2.0148 -1.4941 -1.4941 -1.1554 -1.1554 -0.8635 -0.8635 0.0024 0.0024 0.1059 0.1059 0.8927 0.8927 1.5762 1.5762 2.3268 2.3268 2.3948 2.3948 3.7821 3.7821 4.3642 4.3642 7.4183 7.4183 7.4297 7.4297 8.8064 8.8064 9.3048 9.3048 9.7115 9.7115 10.3652 10.3654 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 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 0.2771-0.0075 ( 15218 PWs) bands (ev): -17.2123 -17.2123 -16.5997 -16.5997 -16.5471 -16.5471 -16.2097 -16.2097 -15.0109 -15.0109 -14.9589 -14.9589 -12.2625 -12.2625 -5.3018 -5.3018 -5.2486 -5.2486 -4.1613 -4.1613 -3.8141 -3.8141 -3.4259 -3.4259 -2.9161 -2.9161 -2.7793 -2.7793 -2.4647 -2.4647 -2.2505 -2.2505 -2.0594 -2.0594 -1.8941 -1.8941 -1.6433 -1.6433 -1.0082 -1.0082 -0.8846 -0.8846 -0.1885 -0.1885 0.1107 0.1107 0.6304 0.6304 1.5366 1.5366 2.1744 2.1744 2.2217 2.2217 3.7172 3.7172 4.3212 4.3212 7.1535 7.1535 7.2776 7.2776 8.1843 8.1843 9.5514 9.5514 10.1014 10.1015 10.2228 10.2229 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 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 0.2771 0.2715 ( 15217 PWs) bands (ev): -17.1923 -17.1923 -16.5915 -16.5915 -16.5579 -16.5579 -16.2129 -16.2129 -15.0143 -15.0143 -14.9566 -14.9566 -12.2667 -12.2667 -5.3756 -5.3756 -5.2824 -5.2824 -4.1176 -4.1176 -3.8722 -3.8722 -3.4172 -3.4172 -2.9895 -2.9895 -2.7905 -2.7905 -2.5766 -2.5766 -2.2886 -2.2886 -1.9943 -1.9943 -1.8247 -1.8247 -1.6764 -1.6764 -1.0614 -1.0614 -0.8197 -0.8197 -0.1068 -0.1068 0.0573 0.0573 0.6878 0.6878 1.5438 1.5438 2.2309 2.2309 2.2566 2.2566 3.7515 3.7515 4.3557 4.3557 7.2386 7.2386 7.3495 7.3495 8.4880 8.4880 9.6136 9.6136 10.1350 10.1350 10.3158 10.3159 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 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 0.2771 0.5504 ( 15204 PWs) bands (ev): -17.1639 -17.1639 -16.5868 -16.5868 -16.5550 -16.5550 -16.2209 -16.2209 -15.0187 -15.0187 -14.9622 -14.9622 -12.2708 -12.2708 -5.4142 -5.4142 -5.3608 -5.3608 -4.1022 -4.1022 -3.9631 -3.9631 -3.3975 -3.3975 -3.1077 -3.1077 -2.9376 -2.9376 -2.5867 -2.5867 -2.3163 -2.3163 -2.0233 -2.0233 -1.7852 -1.7852 -1.6737 -1.6737 -0.9987 -0.9987 -0.8179 -0.8179 -0.0452 -0.0452 0.0695 0.0695 0.8342 0.8342 1.5583 1.5583 2.2726 2.2726 2.3161 2.3161 3.7845 3.7845 4.3868 4.3868 7.3575 7.3575 7.4709 7.4709 9.1281 9.1281 9.2473 9.2473 10.0055 10.0055 10.2583 10.2583 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 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 0.2771-0.5654 ( 15206 PWs) bands (ev): -17.1678 -17.1678 -16.5769 -16.5769 -16.5569 -16.5569 -16.2216 -16.2216 -15.0189 -15.0189 -14.9672 -14.9672 -12.2691 -12.2691 -5.4057 -5.4057 -5.3335 -5.3335 -4.1339 -4.1339 -3.9702 -3.9702 -3.4379 -3.4379 -3.0841 -3.0841 -2.9014 -2.9014 -2.5845 -2.5845 -2.3498 -2.3498 -2.0472 -2.0472 -1.8444 -1.8444 -1.6543 -1.6543 -0.9366 -0.9366 -0.7938 -0.7938 -0.0666 -0.0666 0.0934 0.0934 0.8628 0.8628 1.5619 1.5619 2.2371 2.2371 2.3267 2.3267 3.7639 3.7639 4.3763 4.3763 7.3311 7.3311 7.4660 7.4660 8.9123 8.9123 9.6040 9.6040 9.8392 9.8392 10.4799 10.4799 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 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 0.2771-0.2864 ( 15208 PWs) bands (ev): -17.1980 -17.1980 -16.5826 -16.5826 -16.5547 -16.5547 -16.2140 -16.2140 -15.0135 -15.0135 -14.9659 -14.9659 -12.2640 -12.2640 -5.3359 -5.3359 -5.2628 -5.2628 -4.1779 -4.1779 -3.8725 -3.8725 -3.4408 -3.4408 -2.9494 -2.9494 -2.8179 -2.8179 -2.5610 -2.5610 -2.3610 -2.3610 -2.0406 -2.0406 -1.8333 -1.8333 -1.6391 -1.6391 -0.9971 -0.9971 -0.8063 -0.8063 -0.0698 -0.0698 0.0290 0.0290 0.7516 0.7516 1.5491 1.5491 2.1776 2.1776 2.2704 2.2704 3.7123 3.7123 4.3391 4.3391 7.1941 7.1941 7.3433 7.3433 8.5846 8.5846 9.3968 9.3968 10.0998 10.0998 10.4421 10.4421 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 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 = 0.0000-0.5542 0.0149 ( 15208 PWs) bands (ev): -17.1870 -17.1870 -16.6308 -16.6308 -16.5472 -16.5472 -16.2188 -16.2188 -14.9991 -14.9991 -14.9551 -14.9551 -12.2666 -12.2666 -5.3382 -5.3382 -5.2488 -5.2488 -3.9648 -3.9648 -3.9439 -3.9439 -3.2957 -3.2957 -2.8484 -2.8484 -2.8256 -2.8256 -2.4358 -2.4358 -2.3684 -2.3684 -1.9595 -1.9595 -1.9286 -1.9286 -1.6528 -1.6528 -1.1723 -1.1723 -0.8937 -0.8937 -0.3197 -0.3197 0.1418 0.1418 0.6685 0.6685 1.5104 1.5104 2.1678 2.1678 2.2733 2.2733 3.6880 3.6880 4.3324 4.3324 7.1507 7.1507 7.2252 7.2252 8.9336 8.9336 9.3299 9.3299 9.9657 9.9657 9.9956 9.9958 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 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 = 0.0000-0.5542 0.2939 ( 15219 PWs) bands (ev): -17.1753 -17.1753 -16.6104 -16.6104 -16.5557 -16.5557 -16.2200 -16.2200 -15.0051 -15.0051 -14.9626 -14.9626 -12.2671 -12.2671 -5.3435 -5.3435 -5.2650 -5.2650 -4.0649 -4.0649 -3.9383 -3.9383 -3.3050 -3.3050 -3.0486 -3.0486 -2.8747 -2.8747 -2.5273 -2.5273 -2.2756 -2.2756 -2.1116 -2.1116 -1.8404 -1.8404 -1.5631 -1.5631 -1.0403 -1.0403 -0.8663 -0.8663 -0.1431 -0.1431 0.0155 0.0155 0.7347 0.7347 1.5275 1.5275 2.1618 2.1618 2.2776 2.2776 3.7103 3.7103 4.3630 4.3630 7.1919 7.1919 7.3268 7.3268 9.0293 9.0293 9.7596 9.7596 9.9890 9.9890 10.3536 10.3537 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 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 = 0.0000-0.5542 0.5728 ( 15217 PWs) bands (ev): -17.1555 -17.1555 -16.5838 -16.5838 -16.5610 -16.5610 -16.2246 -16.2246 -15.0152 -15.0152 -14.9745 -14.9745 -12.2679 -12.2679 -5.3708 -5.3708 -5.2687 -5.2687 -4.1816 -4.1816 -3.9849 -3.9849 -3.4766 -3.4766 -3.0869 -3.0869 -2.8651 -2.8651 -2.6139 -2.6139 -2.5127 -2.5127 -2.0188 -2.0188 -1.8147 -1.8147 -1.4783 -1.4783 -0.9642 -0.9642 -0.6589 -0.6589 -0.1987 -0.1987 0.1277 0.1277 0.8002 0.8002 1.5517 1.5517 2.1357 2.1357 2.2807 2.2807 3.7675 3.7675 4.4031 4.4031 7.2810 7.2810 7.5012 7.5012 9.3403 9.3403 9.6840 9.6840 10.1301 10.1302 10.3576 10.3579 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 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 = 0.2500-0.1195-0.0075 ( 15218 PWs) bands (ev): -17.2123 -17.2123 -16.5997 -16.5997 -16.5471 -16.5471 -16.2097 -16.2097 -15.0109 -15.0109 -14.9589 -14.9589 -12.2625 -12.2625 -5.3018 -5.3018 -5.2486 -5.2486 -4.1613 -4.1613 -3.8141 -3.8141 -3.4259 -3.4259 -2.9161 -2.9161 -2.7793 -2.7793 -2.4647 -2.4647 -2.2505 -2.2505 -2.0594 -2.0594 -1.8941 -1.8941 -1.6433 -1.6433 -1.0082 -1.0082 -0.8846 -0.8846 -0.1885 -0.1885 0.1107 0.1107 0.6304 0.6304 1.5366 1.5366 2.1744 2.1744 2.2217 2.2217 3.7172 3.7172 4.3212 4.3212 7.1535 7.1535 7.2776 7.2776 8.1843 8.1843 9.5514 9.5514 10.1014 10.1014 10.2228 10.2229 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 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 = 0.2500-0.1195 0.2715 ( 15217 PWs) bands (ev): -17.1923 -17.1923 -16.5914 -16.5914 -16.5580 -16.5580 -16.2129 -16.2129 -15.0143 -15.0143 -14.9566 -14.9566 -12.2667 -12.2667 -5.3756 -5.3756 -5.2824 -5.2824 -4.1176 -4.1176 -3.8722 -3.8722 -3.4172 -3.4172 -2.9895 -2.9895 -2.7905 -2.7905 -2.5766 -2.5766 -2.2886 -2.2886 -1.9943 -1.9943 -1.8247 -1.8247 -1.6765 -1.6765 -1.0613 -1.0613 -0.8197 -0.8197 -0.1068 -0.1068 0.0573 0.0573 0.6878 0.6878 1.5438 1.5438 2.2309 2.2309 2.2566 2.2566 3.7515 3.7515 4.3557 4.3557 7.2386 7.2386 7.3494 7.3494 8.4880 8.4880 9.6136 9.6136 10.1350 10.1350 10.3158 10.3158 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 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 = 0.2500-0.1195 0.5504 ( 15204 PWs) bands (ev): -17.1639 -17.1639 -16.5867 -16.5867 -16.5550 -16.5550 -16.2209 -16.2209 -15.0187 -15.0187 -14.9622 -14.9622 -12.2708 -12.2708 -5.4142 -5.4142 -5.3608 -5.3608 -4.1022 -4.1022 -3.9631 -3.9631 -3.3975 -3.3975 -3.1077 -3.1077 -2.9376 -2.9376 -2.5867 -2.5867 -2.3163 -2.3163 -2.0233 -2.0233 -1.7852 -1.7852 -1.6737 -1.6737 -0.9987 -0.9987 -0.8179 -0.8179 -0.0452 -0.0452 0.0695 0.0695 0.8342 0.8342 1.5583 1.5583 2.2726 2.2726 2.3161 2.3161 3.7845 3.7845 4.3868 4.3868 7.3575 7.3575 7.4709 7.4709 9.1281 9.1281 9.2473 9.2473 10.0055 10.0055 10.2583 10.2583 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 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 = 0.2500-0.1195-0.5654 ( 15206 PWs) bands (ev): -17.1678 -17.1678 -16.5769 -16.5769 -16.5569 -16.5569 -16.2216 -16.2216 -15.0189 -15.0189 -14.9672 -14.9672 -12.2691 -12.2691 -5.4057 -5.4057 -5.3334 -5.3334 -4.1339 -4.1339 -3.9702 -3.9702 -3.4379 -3.4379 -3.0841 -3.0841 -2.9014 -2.9014 -2.5845 -2.5845 -2.3498 -2.3498 -2.0472 -2.0472 -1.8445 -1.8445 -1.6543 -1.6543 -0.9366 -0.9366 -0.7937 -0.7937 -0.0666 -0.0666 0.0934 0.0934 0.8628 0.8628 1.5619 1.5619 2.2370 2.2370 2.3268 2.3268 3.7639 3.7639 4.3763 4.3763 7.3312 7.3312 7.4660 7.4660 8.9123 8.9123 9.6040 9.6040 9.8392 9.8392 10.4799 10.4799 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 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 = 0.2500-0.1195-0.2864 ( 15208 PWs) bands (ev): -17.1980 -17.1980 -16.5826 -16.5826 -16.5547 -16.5547 -16.2140 -16.2140 -15.0135 -15.0135 -14.9659 -14.9659 -12.2640 -12.2640 -5.3359 -5.3359 -5.2628 -5.2628 -4.1779 -4.1779 -3.8725 -3.8725 -3.4408 -3.4408 -2.9494 -2.9494 -2.8180 -2.8180 -2.5610 -2.5610 -2.3610 -2.3610 -2.0406 -2.0406 -1.8333 -1.8333 -1.6391 -1.6391 -0.9971 -0.9971 -0.8063 -0.8063 -0.0699 -0.0699 0.0291 0.0291 0.7516 0.7516 1.5491 1.5491 2.1776 2.1776 2.2704 2.2704 3.7123 3.7123 4.3391 4.3391 7.1942 7.1942 7.3433 7.3433 8.5846 8.5846 9.3968 9.3968 10.0998 10.0998 10.4421 10.4421 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 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 0.1576-0.0149 ( 15188 PWs) bands (ev): -17.2131 -17.2131 -16.5797 -16.5797 -16.5713 -16.5713 -16.1930 -16.1930 -15.0242 -15.0242 -14.9628 -14.9628 -12.2624 -12.2624 -5.2895 -5.2895 -5.2509 -5.2509 -4.1214 -4.1214 -3.8036 -3.8036 -3.3970 -3.3970 -2.9876 -2.9876 -2.6568 -2.6568 -2.5280 -2.5280 -2.3265 -2.3265 -2.1007 -2.1007 -1.7670 -1.7670 -1.7156 -1.7156 -0.9747 -0.9747 -0.7700 -0.7700 -0.1350 -0.1350 0.0634 0.0634 0.4653 0.4653 1.5789 1.5789 2.0775 2.0775 2.1221 2.1221 3.7561 3.7561 4.2311 4.2311 7.2395 7.2395 7.2579 7.2579 8.1906 8.1906 9.2407 9.2407 10.1110 10.1110 10.5693 10.5693 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 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 0.1576 0.2640 ( 15182 PWs) bands (ev): -17.1898 -17.1898 -16.5874 -16.5874 -16.5705 -16.5705 -16.1995 -16.1995 -15.0275 -15.0275 -14.9541 -14.9541 -12.2685 -12.2685 -5.3691 -5.3691 -5.3235 -5.3235 -4.0380 -4.0380 -3.8931 -3.8931 -3.3334 -3.3334 -2.9557 -2.9557 -2.7872 -2.7872 -2.5406 -2.5406 -2.3062 -2.3062 -2.0972 -2.0972 -1.8879 -1.8879 -1.5874 -1.5874 -0.9921 -0.9921 -0.8948 -0.8948 -0.1249 -0.1249 0.0749 0.0749 0.5833 0.5833 1.5759 1.5759 2.1603 2.1603 2.2117 2.2117 3.7675 3.7675 4.2588 4.2588 7.3115 7.3115 7.3492 7.3492 8.3225 8.3225 9.6379 9.6379 10.2376 10.2376 10.4762 10.4762 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 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 0.1576 0.5430 ( 15194 PWs) bands (ev): -17.1614 -17.1614 -16.5936 -16.5936 -16.5532 -16.5532 -16.2127 -16.2127 -15.0257 -15.0257 -14.9634 -14.9634 -12.2730 -12.2730 -5.4294 -5.4294 -5.3832 -5.3832 -4.1193 -4.1193 -3.8870 -3.8870 -3.3713 -3.3713 -3.0477 -3.0477 -2.7828 -2.7828 -2.4929 -2.4929 -2.3616 -2.3616 -2.1484 -2.1484 -2.0379 -2.0379 -1.4981 -1.4981 -1.1118 -1.1118 -0.8195 -0.8195 -0.0109 -0.0109 0.0280 0.0280 0.8385 0.8385 1.5912 1.5912 2.2461 2.2461 2.3006 2.3006 3.7284 3.7284 4.2657 4.2657 7.3754 7.3754 7.4531 7.4531 8.8652 8.8652 9.3779 9.3779 10.3773 10.3774 10.5002 10.5002 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 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 0.1576-0.5728 ( 15203 PWs) bands (ev): -17.1691 -17.1691 -16.5792 -16.5792 -16.5521 -16.5521 -16.2140 -16.2140 -15.0208 -15.0208 -14.9790 -14.9790 -12.2697 -12.2697 -5.3986 -5.3986 -5.3492 -5.3492 -4.1097 -4.1097 -3.9597 -3.9597 -3.3521 -3.3521 -3.0768 -3.0768 -2.7942 -2.7942 -2.6689 -2.6689 -2.4005 -2.4005 -2.1282 -2.1282 -1.8237 -1.8237 -1.5098 -1.5098 -1.1834 -1.1834 -0.7515 -0.7515 -0.0222 -0.0222 0.0811 0.0811 0.8940 0.8940 1.6017 1.6017 2.2200 2.2200 2.2603 2.2603 3.6849 3.6849 4.2543 4.2543 7.3830 7.3830 7.4047 7.4047 8.8497 8.8497 9.5302 9.5302 10.1671 10.1671 10.4692 10.4692 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 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 0.1576-0.2939 ( 15198 PWs) bands (ev): -17.2009 -17.2009 -16.5690 -16.5690 -16.5656 -16.5656 -16.2014 -16.2014 -15.0161 -15.0161 -14.9823 -14.9823 -12.2631 -12.2631 -5.2920 -5.2920 -5.2821 -5.2821 -4.1378 -4.1378 -3.8815 -3.8815 -3.3890 -3.3890 -3.0915 -3.0915 -2.7196 -2.7196 -2.5117 -2.5117 -2.3649 -2.3649 -2.2004 -2.2004 -1.7441 -1.7441 -1.6374 -1.6374 -0.9552 -0.9552 -0.8285 -0.8285 -0.0288 -0.0288 0.0254 0.0254 0.6981 0.6981 1.5966 1.5966 2.1176 2.1176 2.1473 2.1473 3.6861 3.6861 4.2428 4.2428 7.2704 7.2704 7.2959 7.2959 8.5795 8.5795 9.2883 9.2883 10.1817 10.1817 10.5404 10.5405 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 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 = 0.2500-0.6737 0.0075 ( 15217 PWs) bands (ev): -17.1883 -17.1883 -16.6093 -16.6093 -16.5734 -16.5734 -16.2013 -16.2013 -15.0165 -15.0165 -14.9547 -14.9547 -12.2665 -12.2665 -5.3238 -5.3238 -5.2540 -5.2540 -3.9730 -3.9730 -3.8837 -3.8837 -3.2675 -3.2675 -2.8973 -2.8973 -2.7075 -2.7075 -2.5366 -2.5366 -2.2733 -2.2733 -2.1829 -2.1829 -1.8791 -1.8791 -1.6847 -1.6847 -1.0000 -1.0000 -0.8554 -0.8554 -0.2966 -0.2966 0.1089 0.1089 0.5214 0.5214 1.5374 1.5374 2.1114 2.1114 2.1597 2.1597 3.7323 3.7323 4.2285 4.2285 7.1851 7.1851 7.2465 7.2465 8.6630 8.6630 9.3788 9.3788 9.9985 9.9985 10.3728 10.3728 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 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 = 0.2500-0.6737 0.2864 ( 15197 PWs) bands (ev): -17.1728 -17.1728 -16.5969 -16.5969 -16.5785 -16.5785 -16.2058 -16.2058 -15.0200 -15.0200 -14.9581 -14.9581 -12.2689 -12.2689 -5.3536 -5.3536 -5.2893 -5.2893 -3.9986 -3.9986 -3.9274 -3.9274 -3.2668 -3.2668 -2.9987 -2.9987 -2.7645 -2.7645 -2.6306 -2.6306 -2.3354 -2.3354 -2.0199 -2.0199 -1.8086 -1.8086 -1.7525 -1.7525 -1.0242 -1.0242 -0.7881 -0.7881 -0.1683 -0.1683 0.0123 0.0123 0.6310 0.6310 1.5535 1.5535 2.1468 2.1468 2.1892 2.1892 3.7275 3.7275 4.2617 4.2617 7.2444 7.2444 7.3376 7.3376 8.7846 8.7846 9.6166 9.6166 10.3366 10.3366 10.4440 10.4440 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 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 = 0.2500-0.6737 0.5654 ( 15209 PWs) bands (ev): -17.1530 -17.1530 -16.5884 -16.5884 -16.5617 -16.5617 -16.2163 -16.2163 -15.0194 -15.0194 -14.9785 -14.9785 -12.2702 -12.2702 -5.3603 -5.3603 -5.3299 -5.3299 -4.0846 -4.0846 -4.0081 -4.0081 -3.3731 -3.3731 -3.1326 -3.1326 -2.7914 -2.7914 -2.6593 -2.6593 -2.3177 -2.3177 -2.1012 -2.1012 -1.9055 -1.9055 -1.5962 -1.5962 -0.8941 -0.8941 -0.7722 -0.7722 -0.1364 -0.1364 0.0805 0.0805 0.8092 0.8092 1.5854 1.5854 2.1584 2.1584 2.2087 2.2087 3.7102 3.7102 4.2866 4.2866 7.3388 7.3388 7.4376 7.4376 9.1333 9.1333 9.7407 9.7407 10.4295 10.4296 10.4960 10.4960 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 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 = 0.2500-0.6737-0.5504 ( 15209 PWs) bands (ev): -17.1570 -17.1570 -16.5814 -16.5814 -16.5607 -16.5607 -16.2171 -16.2171 -15.0107 -15.0107 -14.9926 -14.9926 -12.2684 -12.2684 -5.3447 -5.3447 -5.3071 -5.3071 -4.1139 -4.1139 -4.0110 -4.0110 -3.4035 -3.4035 -3.1498 -3.1498 -2.7551 -2.7551 -2.6704 -2.6704 -2.3258 -2.3258 -2.1455 -2.1455 -1.9311 -1.9311 -1.5167 -1.5167 -0.8690 -0.8690 -0.7903 -0.7903 -0.1508 -0.1508 0.1204 0.1204 0.8363 0.8363 1.5918 1.5918 2.1209 2.1209 2.2040 2.2040 3.6908 3.6908 4.2832 4.2832 7.3440 7.3440 7.4053 7.4053 9.3092 9.3092 9.5409 9.5409 10.2980 10.2980 10.3902 10.3902 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 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 = 0.2500-0.6737-0.2715 ( 15190 PWs) bands (ev): -17.1788 -17.1788 -16.5935 -16.5935 -16.5694 -16.5694 -16.2074 -16.2074 -15.0104 -15.0104 -14.9761 -14.9761 -12.2662 -12.2662 -5.3110 -5.3110 -5.2716 -5.2716 -4.0415 -4.0415 -3.9324 -3.9324 -3.3217 -3.3217 -2.9966 -2.9966 -2.8269 -2.8269 -2.5883 -2.5883 -2.3577 -2.3577 -2.0391 -2.0391 -1.8633 -1.8633 -1.6276 -1.6276 -0.9517 -0.9517 -0.8599 -0.8599 -0.0982 -0.0982 -0.0204 -0.0204 0.6954 0.6954 1.5635 1.5635 2.0926 2.0926 2.1798 2.1798 3.6877 3.6877 4.2585 4.2585 7.2555 7.2555 7.2750 7.2750 8.8603 8.8603 9.7215 9.7215 10.0997 10.0997 10.3377 10.3377 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 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 = 0.2500-0.3966-0.0000 ( 15201 PWs) bands (ev): -17.1873 -17.1873 -16.6235 -16.6235 -16.5550 -16.5550 -16.2179 -16.2179 -15.0033 -15.0033 -14.9508 -14.9508 -12.2666 -12.2666 -5.3294 -5.3294 -5.2590 -5.2590 -4.0275 -4.0275 -3.8801 -3.8801 -3.2944 -3.2944 -2.8861 -2.8861 -2.7257 -2.7257 -2.4728 -2.4728 -2.3765 -2.3765 -1.9621 -1.9621 -1.9387 -1.9387 -1.7061 -1.7061 -1.1571 -1.1571 -0.8514 -0.8514 -0.3218 -0.3218 0.1364 0.1364 0.6666 0.6666 1.5064 1.5064 2.1863 2.1863 2.2654 2.2654 3.6921 3.6921 4.3166 4.3166 7.1620 7.1620 7.2120 7.2120 8.6708 8.6708 9.7911 9.7912 9.9630 9.9630 10.1677 10.1677 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 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 = 0.2500-0.3966 0.2789 ( 15199 PWs) bands (ev): -17.1755 -17.1755 -16.6038 -16.6038 -16.5624 -16.5624 -16.2197 -16.2197 -15.0064 -15.0064 -14.9612 -14.9612 -12.2671 -12.2671 -5.3497 -5.3497 -5.2570 -5.2570 -4.1052 -4.1052 -3.8797 -3.8797 -3.3805 -3.3805 -3.0437 -3.0437 -2.7832 -2.7832 -2.4647 -2.4647 -2.2881 -2.2881 -2.2154 -2.2154 -1.8620 -1.8620 -1.5775 -1.5775 -0.9760 -0.9760 -0.8702 -0.8702 -0.1415 -0.1415 0.0020 0.0020 0.7375 0.7375 1.5233 1.5233 2.1801 2.1801 2.2642 2.2642 3.7113 3.7113 4.3545 4.3545 7.1984 7.1984 7.3150 7.3150 8.9941 8.9941 9.7472 9.7472 10.1374 10.1374 10.2629 10.2629 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 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 = 0.2500-0.3966 0.5579 ( 15206 PWs) bands (ev): -17.1556 -17.1556 -16.5790 -16.5790 -16.5658 -16.5658 -16.2247 -16.2247 -15.0116 -15.0116 -14.9781 -14.9781 -12.2679 -12.2679 -5.3671 -5.3671 -5.2719 -5.2719 -4.1800 -4.1800 -3.9835 -3.9835 -3.4616 -3.4616 -3.1171 -3.1171 -2.9166 -2.9166 -2.5822 -2.5822 -2.4223 -2.4223 -2.1407 -2.1407 -1.7724 -1.7724 -1.4139 -1.4139 -1.0111 -1.0111 -0.6684 -0.6684 -0.1807 -0.1807 0.1255 0.1255 0.8025 0.8025 1.5473 1.5473 2.1625 2.1625 2.2513 2.2513 3.7650 3.7650 4.4042 4.4042 7.2944 7.2944 7.4780 7.4780 9.2994 9.2994 9.8291 9.8291 9.8895 9.8895 10.4585 10.4586 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 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 = 0.2500-0.3966-0.5579 ( 15206 PWs) bands (ev): -17.1556 -17.1556 -16.5790 -16.5790 -16.5657 -16.5657 -16.2247 -16.2247 -15.0116 -15.0116 -14.9781 -14.9781 -12.2679 -12.2679 -5.3671 -5.3671 -5.2719 -5.2719 -4.1800 -4.1800 -3.9835 -3.9835 -3.4616 -3.4616 -3.1171 -3.1171 -2.9166 -2.9166 -2.5822 -2.5822 -2.4223 -2.4223 -2.1407 -2.1407 -1.7724 -1.7724 -1.4139 -1.4139 -1.0111 -1.0111 -0.6684 -0.6684 -0.1807 -0.1807 0.1255 0.1255 0.8025 0.8025 1.5473 1.5473 2.1625 2.1625 2.2513 2.2513 3.7650 3.7650 4.4042 4.4042 7.2944 7.2944 7.4780 7.4780 9.2994 9.2994 9.8291 9.8291 9.8895 9.8895 10.4584 10.4584 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 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 = 0.2500-0.3966-0.2789 ( 15199 PWs) bands (ev): -17.1755 -17.1755 -16.6038 -16.6038 -16.5624 -16.5624 -16.2197 -16.2197 -15.0064 -15.0064 -14.9612 -14.9612 -12.2671 -12.2671 -5.3497 -5.3497 -5.2569 -5.2569 -4.1052 -4.1052 -3.8797 -3.8797 -3.3805 -3.3805 -3.0437 -3.0437 -2.7832 -2.7832 -2.4647 -2.4647 -2.2880 -2.2880 -2.2154 -2.2154 -1.8621 -1.8621 -1.5775 -1.5775 -0.9760 -0.9760 -0.8702 -0.8702 -0.1415 -0.1415 0.0021 0.0021 0.7375 0.7375 1.5233 1.5233 2.1801 2.1801 2.2642 2.2642 3.7113 3.7113 4.3545 4.3545 7.1984 7.1984 7.3149 7.3149 8.9941 8.9941 9.7472 9.7472 10.1374 10.1374 10.2629 10.2630 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 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 0.2390 0.0149 ( 15208 PWs) bands (ev): -17.1870 -17.1870 -16.6308 -16.6308 -16.5472 -16.5472 -16.2188 -16.2188 -14.9991 -14.9991 -14.9551 -14.9551 -12.2666 -12.2666 -5.3382 -5.3382 -5.2488 -5.2488 -3.9648 -3.9648 -3.9439 -3.9439 -3.2957 -3.2957 -2.8484 -2.8484 -2.8256 -2.8256 -2.4358 -2.4358 -2.3684 -2.3684 -1.9596 -1.9596 -1.9286 -1.9286 -1.6528 -1.6528 -1.1723 -1.1723 -0.8937 -0.8937 -0.3197 -0.3197 0.1418 0.1418 0.6685 0.6685 1.5104 1.5104 2.1678 2.1678 2.2733 2.2733 3.6880 3.6880 4.3324 4.3324 7.1507 7.1507 7.2252 7.2252 8.9336 8.9336 9.3299 9.3299 9.9657 9.9657 9.9956 9.9956 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 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 0.2390 0.2939 ( 15219 PWs) bands (ev): -17.1753 -17.1753 -16.6104 -16.6104 -16.5557 -16.5557 -16.2200 -16.2200 -15.0051 -15.0051 -14.9626 -14.9626 -12.2671 -12.2671 -5.3435 -5.3435 -5.2650 -5.2650 -4.0649 -4.0649 -3.9383 -3.9383 -3.3050 -3.3050 -3.0486 -3.0486 -2.8747 -2.8747 -2.5273 -2.5273 -2.2756 -2.2756 -2.1116 -2.1116 -1.8403 -1.8403 -1.5631 -1.5631 -1.0403 -1.0403 -0.8663 -0.8663 -0.1431 -0.1431 0.0155 0.0155 0.7347 0.7347 1.5275 1.5275 2.1618 2.1618 2.2776 2.2776 3.7103 3.7103 4.3630 4.3630 7.1919 7.1919 7.3268 7.3268 9.0293 9.0293 9.7596 9.7596 9.9890 9.9890 10.3536 10.3536 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 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 0.2390 0.5728 ( 15217 PWs) bands (ev): -17.1555 -17.1555 -16.5837 -16.5837 -16.5611 -16.5611 -16.2246 -16.2246 -15.0152 -15.0152 -14.9745 -14.9745 -12.2679 -12.2679 -5.3708 -5.3708 -5.2687 -5.2687 -4.1816 -4.1816 -3.9849 -3.9849 -3.4766 -3.4766 -3.0869 -3.0869 -2.8651 -2.8651 -2.6139 -2.6139 -2.5127 -2.5127 -2.0189 -2.0189 -1.8147 -1.8147 -1.4783 -1.4783 -0.9642 -0.9642 -0.6589 -0.6589 -0.1987 -0.1987 0.1277 0.1277 0.8002 0.8002 1.5517 1.5517 2.1357 2.1357 2.2808 2.2808 3.7675 3.7675 4.4031 4.4031 7.2810 7.2810 7.5012 7.5012 9.3403 9.3403 9.6840 9.6840 10.1302 10.1303 10.3576 10.3579 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 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 0.5161 0.0075 ( 15217 PWs) bands (ev): -17.1883 -17.1883 -16.6093 -16.6093 -16.5735 -16.5735 -16.2013 -16.2013 -15.0165 -15.0165 -14.9547 -14.9547 -12.2665 -12.2665 -5.3238 -5.3238 -5.2540 -5.2540 -3.9730 -3.9730 -3.8837 -3.8837 -3.2675 -3.2675 -2.8973 -2.8973 -2.7075 -2.7075 -2.5366 -2.5366 -2.2733 -2.2733 -2.1829 -2.1829 -1.8791 -1.8791 -1.6847 -1.6847 -1.0000 -1.0000 -0.8554 -0.8554 -0.2966 -0.2966 0.1089 0.1089 0.5214 0.5214 1.5374 1.5374 2.1113 2.1113 2.1598 2.1598 3.7323 3.7323 4.2285 4.2285 7.1851 7.1851 7.2465 7.2465 8.6630 8.6630 9.3788 9.3788 9.9985 9.9985 10.3728 10.3728 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 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 0.5161 0.2864 ( 15197 PWs) bands (ev): -17.1728 -17.1728 -16.5969 -16.5969 -16.5786 -16.5786 -16.2058 -16.2058 -15.0200 -15.0200 -14.9581 -14.9581 -12.2689 -12.2689 -5.3535 -5.3535 -5.2893 -5.2893 -3.9986 -3.9986 -3.9274 -3.9274 -3.2668 -3.2668 -2.9987 -2.9987 -2.7645 -2.7645 -2.6306 -2.6306 -2.3354 -2.3354 -2.0199 -2.0199 -1.8086 -1.8086 -1.7525 -1.7525 -1.0242 -1.0242 -0.7881 -0.7881 -0.1683 -0.1683 0.0123 0.0123 0.6310 0.6310 1.5535 1.5535 2.1468 2.1468 2.1892 2.1892 3.7275 3.7275 4.2617 4.2617 7.2444 7.2444 7.3375 7.3375 8.7846 8.7846 9.6166 9.6166 10.3366 10.3366 10.4440 10.4441 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 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 0.5161 0.5654 ( 15209 PWs) bands (ev): -17.1530 -17.1530 -16.5884 -16.5884 -16.5617 -16.5617 -16.2163 -16.2163 -15.0194 -15.0194 -14.9785 -14.9785 -12.2702 -12.2702 -5.3603 -5.3603 -5.3299 -5.3299 -4.0846 -4.0846 -4.0081 -4.0081 -3.3731 -3.3731 -3.1326 -3.1326 -2.7914 -2.7914 -2.6593 -2.6593 -2.3177 -2.3177 -2.1012 -2.1012 -1.9055 -1.9055 -1.5962 -1.5962 -0.8941 -0.8941 -0.7722 -0.7722 -0.1365 -0.1365 0.0805 0.0805 0.8092 0.8092 1.5854 1.5854 2.1583 2.1583 2.2087 2.2087 3.7102 3.7102 4.2866 4.2866 7.3388 7.3388 7.4376 7.4376 9.1333 9.1333 9.7407 9.7407 10.4295 10.4295 10.4960 10.4960 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 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 0.5161-0.5504 ( 15209 PWs) bands (ev): -17.1570 -17.1570 -16.5814 -16.5814 -16.5608 -16.5608 -16.2171 -16.2171 -15.0107 -15.0107 -14.9926 -14.9926 -12.2684 -12.2684 -5.3448 -5.3448 -5.3071 -5.3071 -4.1139 -4.1139 -4.0110 -4.0110 -3.4035 -3.4035 -3.1499 -3.1499 -2.7551 -2.7551 -2.6704 -2.6704 -2.3258 -2.3258 -2.1455 -2.1455 -1.9311 -1.9311 -1.5167 -1.5167 -0.8690 -0.8690 -0.7903 -0.7903 -0.1508 -0.1508 0.1204 0.1204 0.8363 0.8363 1.5918 1.5918 2.1208 2.1208 2.2041 2.2041 3.6908 3.6908 4.2832 4.2832 7.3441 7.3441 7.4053 7.4053 9.3092 9.3092 9.5409 9.5409 10.2980 10.2980 10.3902 10.3902 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 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 0.5161-0.2715 ( 15190 PWs) bands (ev): -17.1788 -17.1788 -16.5934 -16.5934 -16.5695 -16.5695 -16.2074 -16.2074 -15.0104 -15.0104 -14.9761 -14.9761 -12.2662 -12.2662 -5.3110 -5.3110 -5.2716 -5.2716 -4.0415 -4.0415 -3.9324 -3.9324 -3.3217 -3.3217 -2.9966 -2.9966 -2.8269 -2.8269 -2.5883 -2.5883 -2.3577 -2.3577 -2.0391 -2.0391 -1.8633 -1.8633 -1.6276 -1.6276 -0.9518 -0.9518 -0.8599 -0.8599 -0.0983 -0.0983 -0.0203 -0.0203 0.6954 0.6954 1.5635 1.5635 2.0925 2.0925 2.1798 2.1798 3.6877 3.6877 4.2585 4.2585 7.2555 7.2555 7.2750 7.2750 8.8603 8.8603 9.7215 9.7215 10.0997 10.0997 10.3377 10.3377 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 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 =-0.5000-0.3152 0.0298 ( 15182 PWs) bands (ev): -17.1891 -17.1891 -16.5989 -16.5989 -16.5866 -16.5866 -16.1859 -16.1859 -15.0337 -15.0337 -14.9548 -14.9548 -12.2664 -12.2664 -5.3133 -5.3133 -5.2548 -5.2548 -3.9469 -3.9469 -3.8627 -3.8627 -3.2265 -3.2265 -2.8193 -2.8193 -2.7612 -2.7612 -2.5405 -2.5405 -2.4754 -2.4754 -1.9964 -1.9964 -1.8602 -1.8602 -1.8056 -1.8056 -0.9806 -0.9806 -0.7176 -0.7176 -0.2411 -0.2411 0.0713 0.0713 0.3477 0.3477 1.5899 1.5899 2.0283 2.0283 2.0508 2.0508 3.7757 3.7757 4.1293 4.1293 7.1546 7.1546 7.3222 7.3222 8.6202 8.6202 9.4671 9.4671 10.0628 10.0628 10.2565 10.2565 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 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 =-0.5000-0.3152 0.3088 ( 15201 PWs) bands (ev): -17.1761 -17.1761 -16.5953 -16.5953 -16.5759 -16.5759 -16.1943 -16.1943 -15.0279 -15.0279 -14.9693 -14.9693 -12.2680 -12.2680 -5.3191 -5.3191 -5.2977 -5.2977 -3.9845 -3.9845 -3.9128 -3.9128 -3.2531 -3.2531 -3.0253 -3.0253 -2.7192 -2.7192 -2.5830 -2.5830 -2.2971 -2.2971 -2.1781 -2.1781 -1.9498 -1.9498 -1.6151 -1.6151 -0.9190 -0.9190 -0.8430 -0.8430 -0.1003 -0.1003 -0.0301 -0.0301 0.5836 0.5836 1.6103 1.6103 2.0716 2.0716 2.0867 2.0867 3.7028 3.7028 4.1621 4.1621 7.2200 7.2200 7.3608 7.3608 8.7700 8.7700 9.4836 9.4836 10.3984 10.3984 10.6497 10.6499 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 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 =-0.5000-0.3152 0.5877 ( 15221 PWs) bands (ev): -17.1544 -17.1544 -16.5898 -16.5898 -16.5575 -16.5575 -16.2090 -16.2090 -15.0152 -15.0152 -14.9963 -14.9963 -12.2707 -12.2707 -5.3733 -5.3733 -5.3228 -5.3228 -4.1369 -4.1369 -3.8825 -3.8825 -3.3671 -3.3671 -3.0665 -3.0665 -2.8126 -2.8126 -2.5850 -2.5850 -2.4529 -2.4529 -2.1271 -2.1271 -1.8703 -1.8703 -1.4823 -1.4823 -1.1288 -1.1288 -0.7616 -0.7616 -0.0979 -0.0979 0.0831 0.0831 0.8408 0.8408 1.6389 1.6389 2.1268 2.1268 2.1537 2.1537 3.6362 3.6362 4.1590 4.1590 7.3210 7.3210 7.4321 7.4321 9.1291 9.1291 9.5277 9.5277 10.6089 10.6089 10.8008 10.8009 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 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 5.5611 ev ! total energy = -258.40436202 Ry Harris-Foulkes estimate = -258.40436202 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -132.33624833 Ry hartree contribution = 92.38397824 Ry xc contribution = -61.12470339 Ry ewald contribution = -157.32738854 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsxCOx2.save init_run : 5.67s CPU 6.34s WALL ( 1 calls) electrons : 276.70s CPU 282.03s WALL ( 1 calls) Called by init_run: wfcinit : 5.06s CPU 5.44s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 243.71s CPU 248.18s WALL ( 15 calls) sum_band : 29.67s CPU 29.87s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.10s WALL ( 16 calls) newd : 3.18s CPU 3.18s WALL ( 16 calls) mix_rho : 0.12s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.30s CPU 1.34s WALL ( 1302 calls) cegterg : 222.03s CPU 223.64s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.77s WALL ( 630 calls) addusdens : 0.29s CPU 0.28s WALL ( 15 calls) Called by *egterg: h_psi : 154.94s CPU 156.37s WALL ( 3141 calls) s_psi : 7.88s CPU 7.97s WALL ( 3141 calls) g_psi : 0.49s CPU 0.45s WALL ( 2469 calls) cdiaghg : 32.40s CPU 32.72s WALL ( 3099 calls) cegterg:over : 10.63s CPU 10.56s WALL ( 2469 calls) cegterg:upda : 10.35s CPU 10.45s WALL ( 2469 calls) cegterg:last : 3.57s CPU 3.57s WALL ( 678 calls) cdiaghg:chol : 1.97s CPU 1.95s WALL ( 3099 calls) cdiaghg:inve : 1.25s CPU 1.31s WALL ( 3099 calls) cdiaghg:para : 2.26s CPU 2.36s WALL ( 6198 calls) Called by h_psi: h_psi:vloc : 130.81s CPU 132.13s WALL ( 3141 calls) h_psi:vnl : 23.60s CPU 23.71s WALL ( 3141 calls) add_vuspsi : 13.11s CPU 13.18s WALL ( 3141 calls) General routines calbec : 13.91s CPU 13.95s WALL ( 3771 calls) fft : 0.24s CPU 0.23s WALL ( 480 calls) ffts : 0.06s CPU 0.06s WALL ( 124 calls) fftw : 144.91s CPU 146.21s WALL ( 605420 calls) interpolate : 0.12s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 45.49s CPU 46.87s WALL ( 606024 calls) PWSCF : 4m49.54s CPU 5m 2.24s WALL This run was terminated on: 16:14:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=