Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:34 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 72 processors 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 33 9 3733 1563 239 Max 60 34 10 3738 1592 246 Sum 4277 2413 699 268955 113519 17463 bravais-lattice index = 14 lattice parameter (alat) = 13.9288 a.u. unit-cell volume = 2695.9440 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 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)= 13.928799 celldm(2)= 1.000000 celldm(3)= 1.176941 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.530560 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.530560 0.847647 0.000000 ) a(3) = ( 0.000000 0.000000 1.176941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.625921 -0.000000 ) b(2) = ( 0.000000 1.179736 -0.000000 ) b(3) = ( 0.000000 0.000000 0.849660 ) PseudoPot. # 1 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 PseudoPot. # 2 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. # 3 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5884704 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5884704 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2832201), wk = 0.0416667 k( 3) = ( 0.0000000 0.2949340 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2949340 0.2832201), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5898680 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5898680 0.2832201), wk = 0.0416667 k( 7) = ( 0.2500000 0.1564802 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.1564802 0.2832201), wk = 0.0833333 k( 9) = ( 0.2500000 0.4514142 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.4514142 0.2832201), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4333878 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4333878 0.2832201), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1384538 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1384538 0.2832201), wk = 0.0833333 k( 15) = ( -0.5000000 -0.3129604 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.3129604 0.2832201), wk = 0.0416667 k( 17) = ( -0.5000000 -0.0180264 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 -0.0180264 0.2832201), wk = 0.0833333 k( 19) = ( -0.5000000 -0.9028283 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.9028283 0.2832201), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 268955 G-vectors FFT dimensions: ( 81, 81, 96) Smooth grid: 113519 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 402, 134) NL pseudopotentials 1.47 Mb ( 201, 480) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 3735) G-vector shells 0.01 Mb ( 1897) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.29 Mb ( 402, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.96 Mb ( 480, 2, 134) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 111.99942, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 83.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 28.6 secs total energy = -476.47440529 Ry Harris-Foulkes estimate = -478.37170831 Ry estimated scf accuracy < 2.65671550 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 4.8 total cpu time spent up to now is 48.6 secs total energy = -476.92450382 Ry Harris-Foulkes estimate = -478.39245445 Ry estimated scf accuracy < 3.04362181 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 62.8 secs total energy = -477.58769120 Ry Harris-Foulkes estimate = -477.60927308 Ry estimated scf accuracy < 0.04875263 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 6.0 total cpu time spent up to now is 84.3 secs total energy = -477.59849789 Ry Harris-Foulkes estimate = -477.60692300 Ry estimated scf accuracy < 0.01681736 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 5.5 total cpu time spent up to now is 103.4 secs total energy = -477.60228444 Ry Harris-Foulkes estimate = -477.60352922 Ry estimated scf accuracy < 0.00272820 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 4.0 total cpu time spent up to now is 120.9 secs total energy = -477.60284566 Ry Harris-Foulkes estimate = -477.60319452 Ry estimated scf accuracy < 0.00077916 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-07, avg # of iterations = 2.8 total cpu time spent up to now is 135.0 secs total energy = -477.60301064 Ry Harris-Foulkes estimate = -477.60301590 Ry estimated scf accuracy < 0.00001491 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 151.6 secs total energy = -477.60301540 Ry Harris-Foulkes estimate = -477.60301577 Ry estimated scf accuracy < 0.00000097 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-10, avg # of iterations = 2.8 total cpu time spent up to now is 167.6 secs total energy = -477.60301564 Ry Harris-Foulkes estimate = -477.60301572 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.4 total cpu time spent up to now is 183.2 secs total energy = -477.60301569 Ry Harris-Foulkes estimate = -477.60301570 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 2.8 total cpu time spent up to now is 198.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14191 PWs) bands (ev): -18.5054 -18.5054 -18.4665 -18.4665 -16.2396 -16.2396 -16.1609 -16.1609 -15.8927 -15.8927 -15.8569 -15.8569 -14.2818 -14.2818 -14.2379 -14.2379 -13.8537 -13.8537 -13.8307 -13.8307 -13.7384 -13.7384 -13.6768 -13.6768 -13.6646 -13.6646 -13.6593 -13.6593 -8.9862 -8.9862 -8.9717 -8.9717 -8.7224 -8.7224 -8.7173 -8.7173 -6.6811 -6.6811 -6.6064 -6.6064 -5.6785 -5.6785 -5.5772 -5.5772 -5.0379 -5.0379 -4.7816 -4.7816 -4.4384 -4.4384 -4.3442 -4.3442 -3.5135 -3.5135 -3.4303 -3.4303 -3.3243 -3.3243 -3.0791 -3.0791 -2.8498 -2.8498 -2.4125 -2.4125 -2.1623 -2.1623 -2.0698 -2.0698 -1.7480 -1.7480 -1.3658 -1.3658 -1.3046 -1.3046 -1.1748 -1.1748 -1.1589 -1.1589 -0.9472 -0.9472 -0.7808 -0.7808 -0.5506 -0.5506 -0.5061 -0.5061 -0.3211 -0.3211 -0.2762 -0.2762 -0.1021 -0.1021 -0.0147 -0.0147 0.0060 0.0060 0.1844 0.1844 0.3889 0.3889 0.5009 0.5009 0.5639 0.5639 0.5806 0.5806 0.7264 0.7264 0.7879 0.7879 0.8708 0.8708 4.9125 4.9125 4.9544 4.9544 5.8008 5.8008 5.8545 5.8545 6.4834 6.4834 6.5200 6.5200 6.8644 6.8644 6.8694 6.8694 7.1312 7.1312 7.1330 7.1330 7.4317 7.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2832 ( 14198 PWs) bands (ev): -18.4954 -18.4954 -18.4759 -18.4759 -16.2248 -16.2248 -16.1855 -16.1855 -15.8824 -15.8824 -15.8644 -15.8644 -14.2700 -14.2700 -14.2478 -14.2478 -13.8479 -13.8479 -13.8365 -13.8365 -13.7214 -13.7214 -13.7014 -13.7014 -13.6543 -13.6543 -13.6458 -13.6458 -8.9765 -8.9765 -8.9629 -8.9629 -8.7720 -8.7720 -8.7679 -8.7679 -6.6644 -6.6644 -6.6271 -6.6271 -5.5662 -5.5662 -5.5098 -5.5098 -4.9801 -4.9801 -4.8527 -4.8527 -4.3508 -4.3508 -4.2954 -4.2954 -3.6580 -3.6580 -3.6129 -3.6129 -3.2966 -3.2966 -3.2039 -3.2039 -2.6001 -2.6001 -2.3102 -2.3102 -2.2783 -2.2783 -2.1195 -2.1195 -1.6743 -1.6743 -1.5079 -1.5079 -1.2072 -1.2072 -1.1494 -1.1494 -1.0891 -1.0891 -0.9993 -0.9993 -0.6771 -0.6771 -0.5766 -0.5766 -0.4404 -0.4404 -0.3163 -0.3163 -0.2252 -0.2252 -0.2029 -0.2029 -0.1353 -0.1353 -0.0817 -0.0817 0.1871 0.1871 0.3055 0.3055 0.5279 0.5279 0.5527 0.5527 0.6245 0.6245 0.6445 0.6445 0.8346 0.8346 0.8549 0.8549 4.8757 4.8757 4.8939 4.8939 5.8297 5.8297 5.8572 5.8572 6.7285 6.7285 6.7983 6.7983 6.9081 6.9081 6.9126 6.9126 7.1087 7.1087 7.3383 7.3383 7.6654 7.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2949-0.0000 ( 14198 PWs) bands (ev): -18.4980 -18.4980 -18.4690 -18.4690 -16.2281 -16.2281 -16.1721 -16.1721 -15.9113 -15.9113 -15.8740 -15.8740 -14.2530 -14.2530 -14.2094 -14.2094 -13.8626 -13.8626 -13.8384 -13.8384 -13.7254 -13.7254 -13.6759 -13.6759 -13.6743 -13.6743 -13.6620 -13.6620 -9.0111 -9.0111 -8.9900 -8.9900 -8.7317 -8.7317 -8.7082 -8.7082 -6.6761 -6.6761 -6.6026 -6.6026 -5.6743 -5.6743 -5.5957 -5.5957 -4.9497 -4.9497 -4.7861 -4.7861 -4.3306 -4.3306 -4.2242 -4.2242 -3.5424 -3.5424 -3.4378 -3.4378 -3.4282 -3.4282 -3.2672 -3.2672 -2.7465 -2.7465 -2.4138 -2.4138 -2.2422 -2.2422 -2.0251 -2.0251 -1.7137 -1.7137 -1.3522 -1.3522 -1.2892 -1.2892 -1.2031 -1.2031 -1.1399 -1.1399 -0.9356 -0.9356 -0.8897 -0.8897 -0.6727 -0.6727 -0.4880 -0.4880 -0.3999 -0.3999 -0.2915 -0.2915 -0.1600 -0.1600 -0.0136 -0.0136 0.0345 0.0345 0.1612 0.1612 0.3225 0.3225 0.5103 0.5103 0.5889 0.5889 0.7142 0.7142 0.7219 0.7219 0.8578 0.8578 0.8656 0.8656 4.8873 4.8873 4.9550 4.9550 5.8445 5.8445 5.8923 5.8923 6.5193 6.5193 6.5763 6.5763 6.7062 6.7062 6.8588 6.8588 7.1768 7.1768 7.2896 7.2896 7.7774 7.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2949 0.2832 ( 14182 PWs) bands (ev): -18.4903 -18.4903 -18.4758 -18.4758 -16.2194 -16.2194 -16.1914 -16.1914 -15.9003 -15.9003 -15.8813 -15.8813 -14.2414 -14.2414 -14.2194 -14.2194 -13.8565 -13.8565 -13.8444 -13.8444 -13.7145 -13.7145 -13.7007 -13.7007 -13.6565 -13.6565 -13.6494 -13.6494 -8.9965 -8.9965 -8.9845 -8.9845 -8.7771 -8.7771 -8.7668 -8.7668 -6.6596 -6.6596 -6.6229 -6.6229 -5.5595 -5.5595 -5.5147 -5.5147 -4.9106 -4.9106 -4.8283 -4.8283 -4.2553 -4.2553 -4.1906 -4.1906 -3.6707 -3.6707 -3.6095 -3.6095 -3.4057 -3.4057 -3.3264 -3.3264 -2.6001 -2.6001 -2.3566 -2.3566 -2.2972 -2.2972 -2.0799 -2.0799 -1.6373 -1.6373 -1.4825 -1.4825 -1.2227 -1.2227 -1.1577 -1.1577 -1.0933 -1.0933 -1.0130 -1.0130 -0.7657 -0.7657 -0.6869 -0.6869 -0.4223 -0.4223 -0.3611 -0.3611 -0.2315 -0.2315 -0.1812 -0.1812 -0.1642 -0.1642 -0.1292 -0.1292 0.1368 0.1368 0.2358 0.2358 0.5686 0.5686 0.5987 0.5987 0.6812 0.6812 0.7090 0.7090 0.8582 0.8582 0.8981 0.8981 4.8446 4.8446 4.8775 4.8775 5.9169 5.9169 5.9429 5.9429 6.6759 6.6759 6.7271 6.7271 6.8163 6.8163 6.8826 6.8826 7.2610 7.2610 7.4238 7.4238 7.9421 7.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5899 0.0000 ( 14200 PWs) bands (ev): -18.4874 -18.4874 -18.4747 -18.4747 -16.2045 -16.2045 -16.1955 -16.1955 -15.9293 -15.9293 -15.8908 -15.8908 -14.2245 -14.2245 -14.1793 -14.1793 -13.8728 -13.8728 -13.8471 -13.8471 -13.7041 -13.7041 -13.6921 -13.6921 -13.6745 -13.6745 -13.6652 -13.6652 -9.0354 -9.0354 -9.0085 -9.0085 -8.7364 -8.7364 -8.7037 -8.7037 -6.6711 -6.6711 -6.5989 -6.5989 -5.6604 -5.6604 -5.6253 -5.6253 -4.8319 -4.8319 -4.8111 -4.8111 -4.1424 -4.1424 -4.1007 -4.1007 -3.5850 -3.5850 -3.5663 -3.5663 -3.4953 -3.4953 -3.4329 -3.4329 -2.5350 -2.5350 -2.4422 -2.4422 -2.4168 -2.4168 -2.0084 -2.0084 -1.6727 -1.6727 -1.3216 -1.3216 -1.2481 -1.2481 -1.2374 -1.2374 -1.1235 -1.1235 -0.9282 -0.9282 -0.9248 -0.9248 -0.8246 -0.8246 -0.5620 -0.5620 -0.4045 -0.4045 -0.3233 -0.3233 -0.2312 -0.2312 0.0076 0.0076 0.0377 0.0377 0.1972 0.1972 0.1997 0.1997 0.5192 0.5192 0.6056 0.6056 0.7129 0.7129 0.8494 0.8494 0.8617 0.8617 0.9487 0.9487 4.8751 4.8751 4.9439 4.9439 5.8080 5.8080 5.8781 5.8781 6.5069 6.5069 6.5125 6.5125 6.8569 6.8569 6.8790 6.8790 7.2916 7.2916 7.3822 7.3822 8.1276 8.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5899 0.2832 ( 14182 PWs) bands (ev): -18.4837 -18.4837 -18.4773 -18.4773 -16.2080 -16.2080 -16.2033 -16.2033 -15.9175 -15.9175 -15.8980 -15.8980 -14.2128 -14.2128 -14.1900 -14.1900 -13.8659 -13.8659 -13.8529 -13.8529 -13.7059 -13.7059 -13.7020 -13.7020 -13.6588 -13.6588 -13.6531 -13.6531 -9.0172 -9.0172 -9.0056 -9.0056 -8.7809 -8.7809 -8.7667 -8.7667 -6.6548 -6.6548 -6.6187 -6.6187 -5.5478 -5.5478 -5.5263 -5.5263 -4.8263 -4.8263 -4.8191 -4.8191 -4.0902 -4.0902 -4.0542 -4.0542 -3.7024 -3.7024 -3.6088 -3.6088 -3.5425 -3.5425 -3.5027 -3.5027 -2.5279 -2.5279 -2.4790 -2.4790 -2.2988 -2.2988 -2.0606 -2.0606 -1.6055 -1.6055 -1.4611 -1.4611 -1.1976 -1.1976 -1.1696 -1.1696 -1.0588 -1.0588 -1.0353 -1.0353 -0.8456 -0.8456 -0.8140 -0.8140 -0.4683 -0.4683 -0.3634 -0.3634 -0.2713 -0.2713 -0.2194 -0.2194 -0.1548 -0.1548 -0.1264 -0.1264 0.1216 0.1216 0.1339 0.1339 0.5915 0.5915 0.6172 0.6172 0.7205 0.7205 0.7826 0.7826 0.9223 0.9223 0.9546 0.9546 4.8195 4.8195 4.8552 4.8552 5.9359 5.9359 5.9749 5.9749 6.5916 6.5916 6.6276 6.6276 6.8621 6.8621 6.9362 6.9362 7.4578 7.4578 7.4701 7.4701 8.2243 8.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1565-0.0000 ( 14198 PWs) bands (ev): -18.4980 -18.4980 -18.4690 -18.4690 -16.2281 -16.2281 -16.1721 -16.1721 -15.9113 -15.9113 -15.8740 -15.8740 -14.2530 -14.2530 -14.2094 -14.2094 -13.8626 -13.8626 -13.8384 -13.8384 -13.7254 -13.7254 -13.6759 -13.6759 -13.6743 -13.6743 -13.6620 -13.6620 -9.0111 -9.0111 -8.9900 -8.9900 -8.7317 -8.7317 -8.7082 -8.7082 -6.6761 -6.6761 -6.6026 -6.6026 -5.6743 -5.6743 -5.5957 -5.5957 -4.9497 -4.9497 -4.7861 -4.7861 -4.3306 -4.3306 -4.2242 -4.2242 -3.5424 -3.5424 -3.4378 -3.4378 -3.4282 -3.4282 -3.2672 -3.2672 -2.7465 -2.7465 -2.4138 -2.4138 -2.2422 -2.2422 -2.0251 -2.0251 -1.7137 -1.7137 -1.3522 -1.3522 -1.2892 -1.2892 -1.2031 -1.2031 -1.1399 -1.1399 -0.9356 -0.9356 -0.8897 -0.8897 -0.6727 -0.6727 -0.4880 -0.4880 -0.3999 -0.3999 -0.2915 -0.2915 -0.1600 -0.1600 -0.0136 -0.0136 0.0345 0.0345 0.1612 0.1612 0.3225 0.3225 0.5103 0.5103 0.5889 0.5889 0.7142 0.7142 0.7219 0.7219 0.8578 0.8578 0.8656 0.8656 4.8873 4.8873 4.9550 4.9550 5.8445 5.8445 5.8923 5.8923 6.5193 6.5193 6.5763 6.5763 6.7062 6.7062 6.8588 6.8588 7.1768 7.1768 7.2896 7.2896 7.7774 7.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1565 0.2832 ( 14182 PWs) bands (ev): -18.4903 -18.4903 -18.4758 -18.4758 -16.2194 -16.2194 -16.1914 -16.1914 -15.9003 -15.9003 -15.8813 -15.8813 -14.2414 -14.2414 -14.2194 -14.2194 -13.8565 -13.8565 -13.8444 -13.8444 -13.7145 -13.7145 -13.7007 -13.7007 -13.6565 -13.6565 -13.6494 -13.6494 -8.9965 -8.9965 -8.9845 -8.9845 -8.7771 -8.7771 -8.7668 -8.7668 -6.6596 -6.6596 -6.6229 -6.6229 -5.5595 -5.5595 -5.5147 -5.5147 -4.9106 -4.9106 -4.8283 -4.8283 -4.2553 -4.2553 -4.1906 -4.1906 -3.6707 -3.6707 -3.6095 -3.6095 -3.4057 -3.4057 -3.3264 -3.3264 -2.6001 -2.6001 -2.3566 -2.3566 -2.2972 -2.2972 -2.0799 -2.0799 -1.6373 -1.6373 -1.4825 -1.4825 -1.2227 -1.2227 -1.1577 -1.1577 -1.0933 -1.0933 -1.0130 -1.0130 -0.7657 -0.7657 -0.6869 -0.6869 -0.4223 -0.4223 -0.3611 -0.3611 -0.2315 -0.2315 -0.1812 -0.1812 -0.1642 -0.1642 -0.1292 -0.1292 0.1368 0.1368 0.2358 0.2358 0.5686 0.5686 0.5987 0.5987 0.6812 0.6812 0.7090 0.7090 0.8582 0.8582 0.8981 0.8981 4.8446 4.8446 4.8775 4.8775 5.9169 5.9169 5.9429 5.9429 6.6759 6.6759 6.7271 6.7271 6.8163 6.8163 6.8826 6.8826 7.2610 7.2610 7.4238 7.4238 7.9421 7.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4514-0.0000 ( 14209 PWs) bands (ev): -18.4875 -18.4875 -18.4746 -18.4746 -16.2046 -16.2046 -16.1953 -16.1953 -15.9297 -15.9297 -15.8904 -15.8904 -14.2233 -14.2233 -14.1815 -14.1815 -13.8711 -13.8711 -13.8469 -13.8469 -13.7018 -13.7018 -13.6954 -13.6954 -13.6754 -13.6754 -13.6643 -13.6643 -9.0353 -9.0353 -9.0090 -9.0090 -8.7371 -8.7371 -8.7030 -8.7030 -6.6717 -6.6717 -6.5980 -6.5980 -5.6736 -5.6736 -5.6171 -5.6171 -4.8260 -4.8260 -4.7403 -4.7403 -4.2331 -4.2331 -4.1700 -4.1700 -3.5802 -3.5802 -3.5413 -3.5413 -3.4474 -3.4474 -3.4170 -3.4170 -2.5500 -2.5500 -2.4265 -2.4265 -2.3985 -2.3985 -2.0094 -2.0094 -1.6298 -1.6298 -1.3567 -1.3567 -1.3157 -1.3157 -1.1577 -1.1577 -1.1211 -1.1211 -1.0245 -1.0245 -0.9192 -0.9192 -0.8112 -0.8112 -0.5076 -0.5076 -0.4519 -0.4519 -0.3011 -0.3011 -0.2402 -0.2402 -0.0686 -0.0686 0.0533 0.0533 0.2000 0.2000 0.2449 0.2449 0.5844 0.5844 0.6283 0.6283 0.7154 0.7154 0.7720 0.7720 0.8464 0.8464 0.9770 0.9770 4.8799 4.8799 4.9384 4.9384 5.8658 5.8658 5.9393 5.9393 6.3005 6.3005 6.4524 6.4524 6.8051 6.8051 7.0408 7.0408 7.2918 7.2918 7.3923 7.3923 8.1882 8.1882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4514 0.2832 ( 14204 PWs) bands (ev): -18.4837 -18.4837 -18.4773 -18.4773 -16.2080 -16.2080 -16.2032 -16.2032 -15.9178 -15.9178 -15.8978 -15.8978 -14.2121 -14.2121 -14.1909 -14.1909 -13.8652 -13.8652 -13.8532 -13.8532 -13.7071 -13.7071 -13.7009 -13.7009 -13.6581 -13.6581 -13.6539 -13.6539 -9.0172 -9.0172 -9.0059 -9.0059 -8.7812 -8.7812 -8.7664 -8.7664 -6.6550 -6.6550 -6.6182 -6.6182 -5.5575 -5.5575 -5.5244 -5.5244 -4.8096 -4.8096 -4.7647 -4.7647 -4.1687 -4.1687 -4.1337 -4.1337 -3.6875 -3.6875 -3.6264 -3.6264 -3.4833 -3.4833 -3.4589 -3.4589 -2.5349 -2.5349 -2.4720 -2.4720 -2.2838 -2.2838 -2.0480 -2.0480 -1.5860 -1.5860 -1.4459 -1.4459 -1.3007 -1.3007 -1.1953 -1.1953 -1.0699 -1.0699 -0.9757 -0.9757 -0.8488 -0.8488 -0.8078 -0.8078 -0.4379 -0.4379 -0.3998 -0.3998 -0.2417 -0.2417 -0.2283 -0.2283 -0.1860 -0.1860 -0.1253 -0.1253 0.1140 0.1140 0.1446 0.1446 0.6454 0.6454 0.6643 0.6643 0.6943 0.6943 0.7263 0.7263 0.9029 0.9029 0.9773 0.9773 4.8215 4.8215 4.8548 4.8548 5.9840 5.9840 6.0203 6.0203 6.4766 6.4766 6.5371 6.5371 6.9222 6.9222 6.9395 6.9395 7.4229 7.4229 7.5153 7.5153 8.2448 8.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4334 0.0000 ( 14206 PWs) bands (ev): -18.4854 -18.4854 -18.4723 -18.4723 -16.2215 -16.2215 -16.1784 -16.1784 -15.9511 -15.9511 -15.9101 -15.9101 -14.1966 -14.1966 -14.1529 -14.1529 -13.8640 -13.8640 -13.8400 -13.8400 -13.7190 -13.7190 -13.6787 -13.6787 -13.6734 -13.6734 -13.6660 -13.6660 -9.0876 -9.0876 -9.0363 -9.0363 -8.7448 -8.7448 -8.6944 -8.6944 -6.6670 -6.6670 -6.5943 -6.5943 -5.7005 -5.7005 -5.6743 -5.6743 -4.7535 -4.7535 -4.6795 -4.6795 -4.1374 -4.1374 -4.0779 -4.0779 -3.7559 -3.7559 -3.6037 -3.6037 -3.4777 -3.4777 -3.4087 -3.4087 -2.8364 -2.8364 -2.4382 -2.4382 -2.1589 -2.1589 -2.0204 -2.0204 -1.6528 -1.6528 -1.3435 -1.3435 -1.2922 -1.2922 -1.1866 -1.1866 -1.0962 -1.0962 -0.8670 -0.8670 -0.8436 -0.8436 -0.7670 -0.7670 -0.5913 -0.5913 -0.4756 -0.4756 -0.2720 -0.2720 -0.2056 -0.2056 -0.0579 -0.0579 0.0715 0.0715 0.1354 0.1354 0.2904 0.2904 0.6183 0.6183 0.7023 0.7023 0.7073 0.7073 0.8329 0.8329 0.8459 0.8459 1.0002 1.0002 4.8286 4.8286 4.9790 4.9790 5.6384 5.6384 5.7365 5.7365 6.2717 6.2717 6.3594 6.3594 6.8376 6.8376 6.8585 6.8585 7.1887 7.1887 7.4611 7.4611 8.1507 8.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4334 0.2832 ( 14205 PWs) bands (ev): -18.4816 -18.4816 -18.4750 -18.4750 -16.2169 -16.2169 -16.1957 -16.1957 -15.9381 -15.9381 -15.9171 -15.9171 -14.1853 -14.1853 -14.1633 -14.1633 -13.8579 -13.8579 -13.8459 -13.8459 -13.7177 -13.7177 -13.6973 -13.6973 -13.6546 -13.6546 -13.6504 -13.6504 -9.0650 -9.0650 -9.0387 -9.0387 -8.7866 -8.7866 -8.7612 -8.7612 -6.6505 -6.6505 -6.6142 -6.6142 -5.5922 -5.5922 -5.5768 -5.5768 -4.7348 -4.7348 -4.6995 -4.6995 -4.0823 -4.0823 -4.0316 -4.0316 -3.7337 -3.7337 -3.6908 -3.6908 -3.5842 -3.5842 -3.5624 -3.5624 -2.6542 -2.6542 -2.3341 -2.3341 -2.3095 -2.3095 -2.0544 -2.0544 -1.6253 -1.6253 -1.4575 -1.4575 -1.2809 -1.2809 -1.1536 -1.1536 -1.0469 -1.0469 -0.9399 -0.9399 -0.7658 -0.7658 -0.7429 -0.7429 -0.4940 -0.4940 -0.4270 -0.4270 -0.2160 -0.2160 -0.1768 -0.1768 -0.1567 -0.1567 -0.1085 -0.1085 0.0416 0.0416 0.1866 0.1866 0.6774 0.6774 0.6935 0.6935 0.7620 0.7620 0.7916 0.7916 0.9160 0.9160 0.9845 0.9845 4.7945 4.7945 4.8709 4.8709 5.7862 5.7862 5.8461 5.8461 6.3484 6.3484 6.3925 6.3925 6.8222 6.8222 6.8857 6.8857 7.4131 7.4131 7.5194 7.5194 8.1203 8.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1385-0.0000 ( 14222 PWs) bands (ev): -18.4959 -18.4959 -18.4667 -18.4667 -16.2351 -16.2351 -16.1650 -16.1650 -15.9334 -15.9334 -15.8939 -15.8939 -14.2254 -14.2254 -14.1816 -14.1816 -13.8543 -13.8543 -13.8311 -13.8311 -13.7335 -13.7335 -13.6744 -13.6744 -13.6678 -13.6678 -13.6632 -13.6632 -9.0648 -9.0648 -9.0164 -9.0164 -8.7414 -8.7414 -8.6975 -8.6975 -6.6714 -6.6714 -6.5988 -6.5988 -5.7168 -5.7168 -5.6440 -5.6440 -4.8993 -4.8993 -4.6804 -4.6804 -4.2752 -4.2752 -4.1790 -4.1790 -3.5916 -3.5916 -3.5729 -3.5729 -3.4127 -3.4127 -3.2909 -3.2909 -2.9202 -2.9202 -2.4530 -2.4530 -2.0923 -2.0923 -2.0112 -2.0112 -1.7399 -1.7399 -1.3498 -1.3498 -1.2983 -1.2983 -1.1809 -1.1809 -1.1300 -1.1300 -0.8536 -0.8536 -0.7429 -0.7429 -0.5777 -0.5777 -0.5616 -0.5616 -0.5066 -0.5066 -0.2627 -0.2627 -0.1114 -0.1114 0.0201 0.0201 0.0461 0.0461 0.0885 0.0885 0.3599 0.3599 0.6143 0.6143 0.6715 0.6715 0.7104 0.7104 0.7748 0.7748 0.8340 0.8340 0.8439 0.8439 4.8375 4.8375 4.9941 4.9941 5.6186 5.6186 5.6979 5.6979 6.4937 6.4937 6.5352 6.5352 6.6229 6.6229 6.6845 6.6845 7.0770 7.0770 7.3557 7.3557 7.7267 7.7267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1385 0.2832 ( 14214 PWs) bands (ev): -18.4882 -18.4882 -18.4736 -18.4736 -16.2234 -16.2234 -16.1886 -16.1886 -15.9213 -15.9213 -15.9011 -15.9011 -14.2139 -14.2139 -14.1918 -14.1918 -13.8486 -13.8486 -13.8370 -13.8370 -13.7232 -13.7232 -13.6990 -13.6990 -13.6538 -13.6538 -13.6459 -13.6459 -9.0439 -9.0439 -9.0179 -9.0179 -8.7837 -8.7837 -8.7607 -8.7607 -6.6551 -6.6551 -6.6188 -6.6188 -5.6047 -5.6047 -5.5636 -5.5636 -4.8486 -4.8486 -4.7394 -4.7394 -4.2017 -4.2017 -4.1340 -4.1340 -3.6878 -3.6878 -3.5926 -3.5926 -3.5520 -3.5520 -3.4295 -3.4295 -2.6551 -2.6551 -2.3341 -2.3341 -2.2661 -2.2661 -2.0815 -2.0815 -1.6610 -1.6610 -1.4805 -1.4805 -1.2384 -1.2384 -1.1154 -1.1154 -1.0823 -1.0823 -0.9814 -0.9814 -0.6616 -0.6616 -0.5862 -0.5862 -0.4786 -0.4786 -0.4434 -0.4434 -0.2048 -0.2048 -0.1516 -0.1516 -0.1224 -0.1224 -0.0956 -0.0956 0.0826 0.0826 0.2636 0.2636 0.6553 0.6553 0.6775 0.6775 0.7269 0.7269 0.8050 0.8050 0.8246 0.8246 0.8464 0.8464 4.8176 4.8176 4.8959 4.8959 5.7189 5.7189 5.7647 5.7647 6.5318 6.5318 6.5553 6.5553 6.7333 6.7333 6.7793 6.7793 7.2638 7.2638 7.4160 7.4160 7.8975 7.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3130 0.0000 ( 14200 PWs) bands (ev): -18.4874 -18.4874 -18.4747 -18.4747 -16.2045 -16.2045 -16.1955 -16.1955 -15.9293 -15.9293 -15.8908 -15.8908 -14.2245 -14.2245 -14.1793 -14.1793 -13.8728 -13.8728 -13.8471 -13.8471 -13.7041 -13.7041 -13.6921 -13.6921 -13.6745 -13.6745 -13.6652 -13.6652 -9.0354 -9.0354 -9.0085 -9.0085 -8.7364 -8.7364 -8.7037 -8.7037 -6.6711 -6.6711 -6.5989 -6.5989 -5.6604 -5.6604 -5.6253 -5.6253 -4.8319 -4.8319 -4.8111 -4.8111 -4.1424 -4.1424 -4.1007 -4.1007 -3.5850 -3.5850 -3.5663 -3.5663 -3.4953 -3.4953 -3.4329 -3.4329 -2.5350 -2.5350 -2.4422 -2.4422 -2.4168 -2.4168 -2.0084 -2.0084 -1.6727 -1.6727 -1.3216 -1.3216 -1.2481 -1.2481 -1.2374 -1.2374 -1.1235 -1.1235 -0.9282 -0.9282 -0.9248 -0.9248 -0.8246 -0.8246 -0.5620 -0.5620 -0.4045 -0.4045 -0.3233 -0.3233 -0.2312 -0.2312 0.0076 0.0076 0.0377 0.0377 0.1972 0.1972 0.1997 0.1997 0.5192 0.5192 0.6056 0.6056 0.7129 0.7129 0.8494 0.8494 0.8617 0.8617 0.9487 0.9487 4.8751 4.8751 4.9439 4.9439 5.8080 5.8080 5.8781 5.8781 6.5069 6.5069 6.5125 6.5125 6.8569 6.8569 6.8790 6.8790 7.2916 7.2916 7.3822 7.3822 8.1276 8.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3130 0.2832 ( 14182 PWs) bands (ev): -18.4837 -18.4837 -18.4773 -18.4773 -16.2080 -16.2080 -16.2033 -16.2033 -15.9175 -15.9175 -15.8980 -15.8980 -14.2128 -14.2128 -14.1900 -14.1900 -13.8659 -13.8659 -13.8529 -13.8529 -13.7059 -13.7059 -13.7020 -13.7020 -13.6588 -13.6588 -13.6531 -13.6531 -9.0172 -9.0172 -9.0056 -9.0056 -8.7809 -8.7809 -8.7667 -8.7667 -6.6548 -6.6548 -6.6187 -6.6187 -5.5478 -5.5478 -5.5263 -5.5263 -4.8263 -4.8263 -4.8191 -4.8191 -4.0902 -4.0902 -4.0542 -4.0542 -3.7024 -3.7024 -3.6088 -3.6088 -3.5425 -3.5425 -3.5027 -3.5027 -2.5279 -2.5279 -2.4790 -2.4790 -2.2988 -2.2988 -2.0606 -2.0606 -1.6055 -1.6055 -1.4611 -1.4611 -1.1976 -1.1976 -1.1696 -1.1696 -1.0588 -1.0588 -1.0353 -1.0353 -0.8456 -0.8456 -0.8140 -0.8140 -0.4683 -0.4683 -0.3634 -0.3634 -0.2713 -0.2713 -0.2194 -0.2194 -0.1548 -0.1548 -0.1264 -0.1264 0.1216 0.1216 0.1339 0.1339 0.5915 0.5915 0.6172 0.6172 0.7205 0.7205 0.7826 0.7826 0.9223 0.9223 0.9546 0.9546 4.8195 4.8195 4.8552 4.8552 5.9359 5.9359 5.9749 5.9749 6.5916 6.5916 6.6276 6.6276 6.8621 6.8621 6.9362 6.9362 7.4578 7.4578 7.4701 7.4701 8.2243 8.2245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0180 0.0000 ( 14206 PWs) bands (ev): -18.4854 -18.4854 -18.4723 -18.4723 -16.2215 -16.2215 -16.1784 -16.1784 -15.9511 -15.9511 -15.9101 -15.9101 -14.1966 -14.1966 -14.1529 -14.1529 -13.8640 -13.8640 -13.8400 -13.8400 -13.7190 -13.7190 -13.6787 -13.6787 -13.6734 -13.6734 -13.6660 -13.6660 -9.0876 -9.0876 -9.0363 -9.0363 -8.7448 -8.7448 -8.6944 -8.6944 -6.6670 -6.6670 -6.5943 -6.5943 -5.7005 -5.7005 -5.6743 -5.6743 -4.7535 -4.7535 -4.6795 -4.6795 -4.1374 -4.1374 -4.0779 -4.0779 -3.7559 -3.7559 -3.6037 -3.6037 -3.4777 -3.4777 -3.4087 -3.4087 -2.8364 -2.8364 -2.4382 -2.4382 -2.1589 -2.1589 -2.0204 -2.0204 -1.6528 -1.6528 -1.3435 -1.3435 -1.2922 -1.2922 -1.1866 -1.1866 -1.0962 -1.0962 -0.8670 -0.8670 -0.8436 -0.8436 -0.7670 -0.7670 -0.5913 -0.5913 -0.4756 -0.4756 -0.2720 -0.2720 -0.2056 -0.2056 -0.0579 -0.0579 0.0715 0.0715 0.1354 0.1354 0.2904 0.2904 0.6183 0.6183 0.7023 0.7023 0.7073 0.7073 0.8329 0.8329 0.8459 0.8459 1.0002 1.0002 4.8286 4.8286 4.9790 4.9790 5.6384 5.6384 5.7365 5.7365 6.2717 6.2717 6.3594 6.3594 6.8376 6.8376 6.8585 6.8585 7.1887 7.1887 7.4611 7.4611 8.1507 8.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0180 0.2832 ( 14205 PWs) bands (ev): -18.4816 -18.4816 -18.4750 -18.4750 -16.2169 -16.2169 -16.1957 -16.1957 -15.9381 -15.9381 -15.9171 -15.9171 -14.1853 -14.1853 -14.1633 -14.1633 -13.8579 -13.8579 -13.8459 -13.8459 -13.7177 -13.7177 -13.6973 -13.6973 -13.6546 -13.6546 -13.6504 -13.6504 -9.0650 -9.0650 -9.0387 -9.0387 -8.7866 -8.7866 -8.7612 -8.7612 -6.6505 -6.6505 -6.6142 -6.6142 -5.5922 -5.5922 -5.5768 -5.5768 -4.7348 -4.7348 -4.6995 -4.6995 -4.0823 -4.0823 -4.0316 -4.0316 -3.7337 -3.7337 -3.6908 -3.6908 -3.5842 -3.5842 -3.5624 -3.5624 -2.6542 -2.6542 -2.3341 -2.3341 -2.3095 -2.3095 -2.0544 -2.0544 -1.6253 -1.6253 -1.4575 -1.4575 -1.2809 -1.2809 -1.1536 -1.1536 -1.0469 -1.0469 -0.9399 -0.9399 -0.7658 -0.7658 -0.7429 -0.7429 -0.4940 -0.4940 -0.4270 -0.4270 -0.2160 -0.2160 -0.1768 -0.1768 -0.1567 -0.1567 -0.1085 -0.1085 0.0416 0.0416 0.1866 0.1866 0.6774 0.6774 0.6935 0.6935 0.7620 0.7620 0.7916 0.7916 0.9160 0.9160 0.9845 0.9845 4.7945 4.7945 4.8709 4.8709 5.7862 5.7862 5.8461 5.8461 6.3484 6.3484 6.3925 6.3925 6.8222 6.8222 6.8857 6.8857 7.4131 7.4131 7.5194 7.5194 8.1203 8.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9028 0.0000 ( 14152 PWs) bands (ev): -18.4833 -18.4833 -18.4699 -18.4699 -16.2301 -16.2301 -16.1698 -16.1698 -15.9720 -15.9720 -15.9290 -15.9290 -14.1706 -14.1706 -14.1273 -14.1273 -13.8549 -13.8549 -13.8316 -13.8316 -13.7270 -13.7270 -13.6722 -13.6722 -13.6718 -13.6718 -13.6672 -13.6672 -9.1357 -9.1357 -9.0679 -9.0679 -8.7507 -8.7507 -8.6875 -8.6875 -6.6628 -6.6628 -6.5897 -6.5897 -5.7368 -5.7368 -5.7083 -5.7083 -4.6678 -4.6678 -4.5803 -4.5803 -4.1227 -4.1227 -4.0184 -4.0184 -3.8934 -3.8934 -3.6328 -3.6328 -3.5348 -3.5348 -3.3936 -3.3936 -2.9777 -2.9777 -2.4452 -2.4452 -2.0629 -2.0629 -2.0449 -2.0449 -1.6051 -1.6051 -1.3608 -1.3608 -1.3021 -1.3021 -1.2094 -1.2094 -1.0408 -1.0408 -0.7727 -0.7727 -0.7599 -0.7599 -0.6973 -0.6973 -0.6108 -0.6108 -0.5690 -0.5690 -0.2420 -0.2420 -0.1587 -0.1587 -0.0885 -0.0885 0.0716 0.0716 0.1372 0.1372 0.3204 0.3204 0.6758 0.6758 0.6901 0.6901 0.7400 0.7400 0.8190 0.8190 0.9042 0.9042 1.0613 1.0613 4.7927 4.7927 5.0050 5.0050 5.4631 5.4631 5.5583 5.5583 6.1622 6.1622 6.2318 6.2318 6.7562 6.7562 6.8212 6.8212 7.1195 7.1195 7.5033 7.5033 8.2514 8.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9028 0.2832 ( 14234 PWs) bands (ev): -18.4794 -18.4794 -18.4728 -18.4728 -16.2218 -16.2218 -16.1923 -16.1923 -15.9579 -15.9579 -15.9357 -15.9357 -14.1595 -14.1595 -14.1377 -14.1377 -13.8492 -13.8492 -13.8375 -13.8375 -13.7245 -13.7245 -13.6972 -13.6972 -13.6506 -13.6506 -13.6481 -13.6481 -9.1098 -9.1098 -9.0746 -9.0746 -8.7901 -8.7901 -8.7576 -8.7576 -6.6462 -6.6462 -6.6097 -6.6097 -5.6290 -5.6290 -5.6139 -5.6139 -4.6424 -4.6424 -4.5984 -4.5984 -4.0632 -4.0632 -3.9785 -3.9785 -3.8473 -3.8473 -3.7205 -3.7205 -3.6919 -3.6919 -3.5634 -3.5634 -2.7036 -2.7036 -2.3241 -2.3241 -2.2660 -2.2660 -2.0553 -2.0553 -1.6530 -1.6530 -1.4701 -1.4701 -1.2922 -1.2922 -1.2045 -1.2045 -0.9849 -0.9849 -0.8530 -0.8530 -0.6754 -0.6754 -0.6088 -0.6088 -0.5561 -0.5561 -0.5212 -0.5212 -0.1723 -0.1723 -0.1355 -0.1355 -0.1220 -0.1220 -0.0855 -0.0855 -0.0311 -0.0311 0.2050 0.2050 0.6982 0.6982 0.7509 0.7509 0.7912 0.7912 0.8071 0.8071 0.9576 0.9576 1.0348 1.0348 4.7756 4.7756 4.8823 4.8823 5.6233 5.6233 5.6832 5.6832 6.1998 6.1998 6.2384 6.2384 6.7648 6.7648 6.8221 6.8221 7.3382 7.3382 7.5536 7.5536 8.0302 8.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5759 ev ! total energy = -477.60301569 Ry Harris-Foulkes estimate = -477.60301570 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.57584692 Ry hartree contribution = 162.78126981 Ry xc contribution = -148.58258141 Ry ewald contribution = -251.22585718 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PC2N3Cl4.save init_run : 5.51s CPU 5.77s WALL ( 1 calls) electrons : 184.93s CPU 187.95s WALL ( 1 calls) Called by init_run: wfcinit : 4.71s CPU 4.82s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 160.84s CPU 162.32s WALL ( 11 calls) sum_band : 21.80s CPU 22.55s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.13s CPU 0.13s WALL ( 12 calls) newd : 2.07s CPU 2.88s WALL ( 12 calls) mix_rho : 0.11s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.36s WALL ( 460 calls) cegterg : 153.96s CPU 155.29s WALL ( 220 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.98s WALL ( 220 calls) addusdens : 0.96s CPU 1.56s WALL ( 11 calls) Called by *egterg: h_psi : 91.68s CPU 92.90s WALL ( 1027 calls) s_psi : 12.92s CPU 12.97s WALL ( 1027 calls) g_psi : 0.17s CPU 0.13s WALL ( 787 calls) cdiaghg : 36.84s CPU 36.99s WALL ( 1007 calls) cegterg:over : 6.76s CPU 6.75s WALL ( 787 calls) cegterg:upda : 4.48s CPU 4.61s WALL ( 787 calls) cegterg:last : 1.66s CPU 1.66s WALL ( 220 calls) cdiaghg:chol : 1.59s CPU 1.65s WALL ( 1007 calls) cdiaghg:inve : 1.26s CPU 1.29s WALL ( 1007 calls) cdiaghg:para : 2.83s CPU 2.75s WALL ( 2014 calls) Called by h_psi: h_psi:vloc : 71.29s CPU 72.49s WALL ( 1027 calls) h_psi:vnl : 20.16s CPU 20.21s WALL ( 1027 calls) add_vuspsi : 10.18s CPU 10.18s WALL ( 1027 calls) General routines calbec : 13.55s CPU 13.60s WALL ( 1247 calls) fft : 0.43s CPU 0.46s WALL ( 356 calls) ffts : 0.06s CPU 0.04s WALL ( 92 calls) fftw : 80.17s CPU 81.46s WALL ( 393236 calls) interpolate : 0.12s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 51.92s CPU 52.82s WALL ( 393684 calls) PWSCF : 3m20.84s CPU 3m28.86s WALL This run was terminated on: 4:28: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=