Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:42:41 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 40 40 11 1688 1688 253 Max 41 41 12 1692 1692 256 Sum 1443 1443 409 60825 60825 9173 bravais-lattice index = 14 lattice parameter (alat) = 5.9235 a.u. unit-cell volume = 629.5751 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.923535 celldm(2)= 1.616442 celldm(3)= 1.873891 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.616442 0.000000 ) a(3) = ( 0.000000 0.000000 1.873891 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.618643 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533649 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Co 17.00 58.93320 Co( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8082211 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9369457 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8082211 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9369457 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8082211 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9369457 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8082211 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9369457 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1334122), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2668244), wk = 0.0071429 k( 4) = ( 0.0000000 0.1237285 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1237285 0.1334122), wk = 0.0285714 k( 6) = ( 0.0000000 0.1237285 -0.2668244), wk = 0.0142857 k( 7) = ( 0.0000000 0.2474570 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2474570 0.1334122), wk = 0.0285714 k( 9) = ( 0.0000000 0.2474570 -0.2668244), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1334122), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2668244), wk = 0.0142857 k( 13) = ( 0.1428571 0.1237285 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1237285 0.1334122), wk = 0.0571429 k( 15) = ( 0.1428571 0.1237285 -0.2668244), wk = 0.0285714 k( 16) = ( 0.1428571 0.2474570 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2474570 0.1334122), wk = 0.0571429 k( 18) = ( 0.1428571 0.2474570 -0.2668244), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1334122), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2668244), wk = 0.0142857 k( 22) = ( 0.2857143 0.1237285 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1237285 0.1334122), wk = 0.0571429 k( 24) = ( 0.2857143 0.1237285 -0.2668244), wk = 0.0285714 k( 25) = ( 0.2857143 0.2474570 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2474570 0.1334122), wk = 0.0571429 k( 27) = ( 0.2857143 0.2474570 -0.2668244), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1334122), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2668244), wk = 0.0142857 k( 31) = ( 0.4285714 0.1237285 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1237285 0.1334122), wk = 0.0571429 k( 33) = ( 0.4285714 0.1237285 -0.2668244), wk = 0.0285714 k( 34) = ( 0.4285714 0.2474570 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2474570 0.1334122), wk = 0.0571429 k( 36) = ( 0.4285714 0.2474570 -0.2668244), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 60825 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 452, 64) NL pseudopotentials 0.43 Mb ( 226, 124) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1690) G-vector shells 0.01 Mb ( 865) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 452, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.24 Mb ( 124, 2, 64) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 53.99851, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 33.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.3 secs total energy = -643.90371617 Ry Harris-Foulkes estimate = -644.24535260 Ry estimated scf accuracy < 0.52007835 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.0 secs total energy = -644.00534858 Ry Harris-Foulkes estimate = -644.02956243 Ry estimated scf accuracy < 0.03995077 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-05, avg # of iterations = 3.7 total cpu time spent up to now is 24.7 secs total energy = -643.99442541 Ry Harris-Foulkes estimate = -644.02924605 Ry estimated scf accuracy < 0.13001974 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-05, avg # of iterations = 3.0 total cpu time spent up to now is 30.2 secs total energy = -644.01359863 Ry Harris-Foulkes estimate = -644.02013306 Ry estimated scf accuracy < 0.03402347 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 1.4 total cpu time spent up to now is 34.4 secs total energy = -644.01656046 Ry Harris-Foulkes estimate = -644.01657574 Ry estimated scf accuracy < 0.00008634 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 4.2 total cpu time spent up to now is 41.6 secs total energy = -644.01667162 Ry Harris-Foulkes estimate = -644.01668750 Ry estimated scf accuracy < 0.00009368 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 1.1 total cpu time spent up to now is 45.7 secs total energy = -644.01667660 Ry Harris-Foulkes estimate = -644.01667726 Ry estimated scf accuracy < 0.00000375 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-09, avg # of iterations = 2.9 total cpu time spent up to now is 51.0 secs total energy = -644.01667728 Ry Harris-Foulkes estimate = -644.01667728 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 2.9 total cpu time spent up to now is 56.7 secs total energy = -644.01667728 Ry Harris-Foulkes estimate = -644.01667729 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 61.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7621 PWs) bands (ev): -80.3275 -80.3275 -80.3270 -80.3270 -46.0196 -46.0196 -46.0191 -46.0191 -44.3372 -44.3372 -44.3364 -44.3364 -44.2234 -44.2234 -44.2232 -44.2232 -2.9167 -2.9167 -0.1729 -0.1729 0.8733 0.8733 1.5211 1.5211 5.2230 5.2230 6.2741 6.2741 7.6584 7.6584 7.7873 7.7873 8.5634 8.5634 8.7224 8.7224 9.2617 9.2617 9.2803 9.2803 9.5796 9.5796 9.9266 9.9266 10.2897 10.2897 10.3033 10.3033 10.4158 10.4158 10.5427 10.5427 11.6937 11.6937 12.3560 12.3560 14.3668 14.3668 15.9043 15.9043 16.0019 16.0019 16.3654 16.3654 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 0.0015 0.0015 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 0.1334 ( 7598 PWs) bands (ev): -80.3269 -80.3269 -80.3267 -80.3267 -46.0194 -46.0194 -46.0190 -46.0190 -44.3370 -44.3370 -44.3364 -44.3364 -44.2233 -44.2233 -44.2231 -44.2231 -2.6776 -2.6776 -0.9699 -0.9699 1.3832 1.3832 1.5891 1.5891 5.2773 5.2773 6.6727 6.6727 6.8008 6.8008 7.9945 7.9945 8.0506 8.0506 9.2722 9.2722 9.2919 9.2919 9.7490 9.7490 9.7610 9.7610 9.9558 9.9558 10.2510 10.2510 10.2739 10.2739 10.5333 10.5333 10.6005 10.6005 12.1154 12.1154 12.5954 12.5954 13.9348 13.9348 14.1358 14.1358 15.1618 15.1618 16.1978 16.1978 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 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 0.0000-0.2668 ( 7616 PWs) bands (ev): -80.3270 -80.3270 -80.3270 -80.3270 -46.0193 -46.0193 -46.0193 -46.0193 -44.3367 -44.3367 -44.3367 -44.3367 -44.2232 -44.2232 -44.2232 -44.2232 -1.9889 -1.9889 -1.9889 -1.9889 1.6607 1.6607 1.6607 1.6607 5.6589 5.6589 5.6589 5.6589 7.6674 7.6674 7.6674 7.6674 8.9326 8.9326 8.9326 8.9326 9.2951 9.2951 9.2951 9.2951 9.9859 9.9859 9.9859 9.9859 10.1926 10.1926 10.1926 10.1926 10.6541 10.6541 10.6541 10.6541 13.0056 13.0056 13.0056 13.0056 13.5193 13.5193 13.5193 13.5193 14.6991 14.6991 14.6991 14.6991 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 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 0.1237-0.0000 ( 7599 PWs) bands (ev): -80.3270 -80.3270 -80.3267 -80.3267 -46.0194 -46.0194 -46.0190 -46.0190 -44.3370 -44.3370 -44.3364 -44.3364 -44.2233 -44.2233 -44.2231 -44.2231 -2.7080 -2.7080 -0.3743 -0.3743 0.9232 0.9232 1.0930 1.0930 5.7730 5.7730 6.2236 6.2236 6.2792 6.2792 8.4262 8.4262 8.9462 8.9462 9.2001 9.2001 9.2323 9.2323 9.3091 9.3091 9.7216 9.7216 9.9708 9.9708 10.2446 10.2446 10.3730 10.3730 10.5502 10.5502 10.6317 10.6317 12.1269 12.1269 12.7714 12.7714 14.6011 14.6011 15.6459 15.6459 15.8161 15.8161 15.9995 15.9995 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 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 0.1237 0.1334 ( 7624 PWs) bands (ev): -80.3276 -80.3276 -80.3268 -80.3268 -46.0194 -46.0194 -46.0193 -46.0193 -44.3369 -44.3369 -44.3366 -44.3366 -44.2233 -44.2233 -44.2232 -44.2232 -2.4742 -2.4742 -0.8902 -0.8902 0.7619 0.7619 1.3795 1.3795 5.6352 5.6352 6.3615 6.3615 7.1026 7.1026 8.2061 8.2061 8.7151 8.7151 9.1989 9.1989 9.2386 9.2386 9.5010 9.5010 9.7731 9.7731 9.9775 9.9775 10.2106 10.2106 10.3474 10.3474 10.3971 10.3971 10.6591 10.6591 12.4576 12.4576 13.2476 13.2476 14.1517 14.1517 14.2376 14.2376 14.6007 14.6007 15.9401 15.9401 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 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 0.1237-0.2668 ( 7622 PWs) bands (ev): -80.3271 -80.3271 -80.3271 -80.3271 -46.0193 -46.0193 -46.0193 -46.0193 -44.3368 -44.3368 -44.3368 -44.3368 -44.2233 -44.2233 -44.2233 -44.2233 -1.8094 -1.8094 -1.8094 -1.8094 1.0996 1.0996 1.0996 1.0996 6.0801 6.0801 6.0801 6.0801 8.0118 8.0118 8.0118 8.0118 8.9761 8.9761 8.9761 8.9761 9.2134 9.2134 9.2134 9.2134 9.9678 9.9678 9.9678 9.9678 10.2594 10.2594 10.2594 10.2594 10.4545 10.4545 10.4545 10.4545 13.0288 13.0288 13.0288 13.0288 13.2835 13.2835 13.2835 13.2835 15.5641 15.5641 15.5641 15.5641 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 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 0.2475-0.0000 ( 7614 PWs) bands (ev): -80.3272 -80.3272 -80.3268 -80.3268 -46.0194 -46.0194 -46.0191 -46.0191 -44.3370 -44.3370 -44.3366 -44.3366 -44.2232 -44.2232 -44.2232 -44.2232 -2.1017 -2.1017 -1.1930 -1.1930 0.9369 0.9369 0.9852 0.9852 5.1777 5.1777 5.2732 5.2732 8.2048 8.2048 8.6754 8.6754 8.9188 8.9188 9.1474 9.1474 9.1548 9.1548 9.4043 9.4043 9.9626 9.9626 10.0500 10.0500 10.2363 10.2363 10.3051 10.3051 10.6256 10.6256 11.0553 11.0553 13.1559 13.1559 14.1013 14.1013 14.5072 14.5072 14.7726 14.7726 15.1809 15.1809 15.4107 15.4107 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 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 0.2475 0.1334 ( 7626 PWs) bands (ev): -80.3272 -80.3272 -80.3271 -80.3271 -46.0194 -46.0194 -46.0193 -46.0193 -44.3369 -44.3369 -44.3367 -44.3367 -44.2233 -44.2233 -44.2232 -44.2232 -1.8925 -1.8925 -1.1174 -1.1174 0.3061 0.3061 0.7981 0.7981 5.6190 5.6190 6.1787 6.1787 7.9427 7.9427 8.8589 8.8589 9.0287 9.0287 9.1143 9.1143 9.1408 9.1408 9.4214 9.4214 9.8633 9.8633 10.0407 10.0407 10.2723 10.2723 10.3441 10.3441 10.4632 10.4632 10.7891 10.7891 13.2551 13.2551 13.3727 13.3727 13.7880 13.7880 14.6074 14.6074 14.8690 14.8690 15.3162 15.3162 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 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 0.2475-0.2668 ( 7630 PWs) bands (ev): -80.3273 -80.3273 -80.3273 -80.3273 -46.0194 -46.0194 -46.0194 -46.0194 -44.3368 -44.3368 -44.3368 -44.3368 -44.2233 -44.2233 -44.2233 -44.2233 -1.3696 -1.3696 -1.3696 -1.3696 0.1898 0.1898 0.1898 0.1898 6.6298 6.6298 6.6298 6.6298 8.2442 8.2442 8.2442 8.2442 9.0944 9.0944 9.0944 9.0944 9.2805 9.2805 9.2805 9.2805 9.7517 9.7517 9.7517 9.7517 10.3449 10.3449 10.3449 10.3449 10.7832 10.7832 10.7832 10.7832 12.5244 12.5244 12.5244 12.5244 13.9701 13.9701 13.9701 13.9701 15.1351 15.1351 15.1351 15.1351 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 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 = 0.1429-0.0000-0.0000 ( 7627 PWs) bands (ev): -80.3274 -80.3274 -80.3268 -80.3268 -46.0204 -46.0204 -46.0197 -46.0197 -44.3373 -44.3373 -44.3365 -44.3365 -44.2253 -44.2253 -44.2248 -44.2248 -2.6459 -2.6459 0.0030 0.0030 1.0832 1.0832 1.6930 1.6930 5.5296 5.5296 6.4733 6.4733 7.5124 7.5124 7.9660 7.9660 8.5980 8.5980 8.6604 8.6604 8.7845 8.7845 9.3944 9.3944 9.5321 9.5321 9.7920 9.7920 10.1059 10.1059 10.1315 10.1315 10.2625 10.2625 10.3603 10.3603 11.1683 11.1683 12.4914 12.4914 13.0825 13.0825 14.4204 14.4204 14.9696 14.9696 15.9273 15.9273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1334 ( 7605 PWs) bands (ev): -80.3270 -80.3270 -80.3265 -80.3265 -46.0202 -46.0202 -46.0196 -46.0196 -44.3371 -44.3371 -44.3365 -44.3365 -44.2251 -44.2251 -44.2248 -44.2248 -2.4100 -2.4100 -0.7430 -0.7430 1.5358 1.5358 1.7516 1.7516 5.5478 5.5478 6.9159 6.9159 7.0249 7.0249 7.8501 7.8501 8.0912 8.0912 8.9018 8.9018 8.9648 8.9648 9.5312 9.5312 9.6155 9.6155 9.9081 9.9081 10.0339 10.0339 10.1720 10.1720 10.5881 10.5881 10.6797 10.6797 11.3726 11.3726 12.6030 12.6030 12.8332 12.8332 14.1556 14.1556 14.8147 14.8147 15.0108 15.0108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2668 ( 7618 PWs) bands (ev): -80.3269 -80.3269 -80.3269 -80.3269 -46.0199 -46.0199 -46.0199 -46.0199 -44.3369 -44.3369 -44.3368 -44.3368 -44.2250 -44.2250 -44.2249 -44.2249 -1.7332 -1.7332 -1.7329 -1.7329 1.8014 1.8014 1.8036 1.8036 5.8963 5.8963 5.8986 5.8986 7.8066 7.8066 7.8086 7.8086 8.6713 8.6713 8.7001 8.7001 9.2480 9.2480 9.2647 9.2647 9.5467 9.5467 9.6249 9.6249 10.0509 10.0509 10.0841 10.0841 10.7203 10.7203 10.7463 10.7463 11.9048 11.9048 11.9443 11.9443 13.8586 13.8586 13.8862 13.8862 14.6814 14.6814 14.7401 14.7401 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 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 = 0.1429 0.1237-0.0000 ( 7608 PWs) bands (ev): -80.3270 -80.3270 -80.3266 -80.3266 -46.0202 -46.0202 -46.0197 -46.0197 -44.3371 -44.3371 -44.3365 -44.3365 -44.2251 -44.2251 -44.2248 -44.2248 -2.4424 -2.4424 -0.2004 -0.2004 1.1296 1.1296 1.3145 1.3145 5.9975 5.9975 6.3836 6.3836 6.4855 6.4855 8.4204 8.4204 8.7412 8.7412 8.8781 8.8781 8.9649 8.9649 9.4712 9.4712 9.5424 9.5424 9.9260 9.9260 10.0623 10.0623 10.2467 10.2467 10.4316 10.4316 10.5016 10.5016 11.4083 11.4083 13.0028 13.0028 13.2990 13.2990 14.1913 14.1913 14.4850 14.4850 15.8275 15.8275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1237 0.1334 ( 7614 PWs) bands (ev): -80.3269 -80.3269 -80.3268 -80.3268 -46.0201 -46.0201 -46.0198 -46.0198 -44.3370 -44.3370 -44.3367 -44.3367 -44.2251 -44.2251 -44.2249 -44.2249 -2.2122 -2.2122 -0.6774 -0.6774 0.9755 0.9755 1.5555 1.5555 5.8566 5.8566 6.5687 6.5687 7.1780 7.1780 8.2549 8.2549 8.4794 8.4794 8.9313 8.9313 9.0936 9.0936 9.4809 9.4809 9.5703 9.5703 9.8635 9.8635 10.0521 10.0521 10.1913 10.1913 10.4355 10.4355 10.6868 10.6868 11.6060 11.6060 12.8071 12.8071 13.3597 13.3597 13.9699 13.9699 14.4999 14.4999 14.7247 14.7247 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 0.4807 0.4807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1237-0.2668 ( 7630 PWs) bands (ev): -80.3271 -80.3271 -80.3271 -80.3271 -46.0200 -46.0200 -46.0200 -46.0200 -44.3369 -44.3369 -44.3369 -44.3369 -44.2251 -44.2251 -44.2250 -44.2250 -1.5614 -1.5614 -1.5610 -1.5610 1.2870 1.2870 1.2885 1.2885 6.2479 6.2479 6.2503 6.2503 8.1087 8.1087 8.1187 8.1187 8.5032 8.5032 8.5289 8.5289 9.4654 9.4654 9.4791 9.4791 9.6617 9.6617 9.6828 9.6828 10.0459 10.0459 10.0523 10.0523 10.5685 10.5685 10.5975 10.5975 12.1197 12.1197 12.1454 12.1454 13.1685 13.1685 13.1818 13.1818 14.5751 14.5751 14.5765 14.5765 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 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 = 0.1429 0.2475-0.0000 ( 7609 PWs) bands (ev): -80.3272 -80.3272 -80.3265 -80.3265 -46.0201 -46.0201 -46.0198 -46.0198 -44.3370 -44.3370 -44.3367 -44.3367 -44.2251 -44.2251 -44.2249 -44.2249 -1.8532 -1.8532 -0.9790 -0.9790 1.1541 1.1541 1.1883 1.1883 5.4402 5.4402 5.5156 5.5156 8.0411 8.0411 8.5908 8.5908 8.8314 8.8314 8.8595 8.8595 9.1647 9.1647 9.4991 9.4991 9.5739 9.5739 9.9536 9.9536 10.0771 10.0771 10.1274 10.1274 10.6094 10.6094 11.0057 11.0057 12.1071 12.1071 13.1667 13.1667 13.5293 13.5293 14.2493 14.2493 14.4261 14.4261 15.2021 15.2021 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 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 = 0.1429 0.2475 0.1334 ( 7623 PWs) bands (ev): -80.3271 -80.3271 -80.3269 -80.3269 -46.0200 -46.0200 -46.0199 -46.0199 -44.3369 -44.3369 -44.3368 -44.3368 -44.2251 -44.2251 -44.2250 -44.2250 -1.6496 -1.6496 -0.9112 -0.9112 0.5604 0.5604 1.0132 1.0132 5.8338 5.8338 6.3453 6.3453 7.8147 7.8147 8.4402 8.4402 8.8790 8.8790 9.0196 9.0196 9.3215 9.3215 9.4510 9.4510 9.7343 9.7343 9.8989 9.8989 10.0626 10.0626 10.1839 10.1839 10.5470 10.5470 10.8081 10.8081 12.1541 12.1541 12.8923 12.8923 13.1217 13.1217 13.7945 13.7945 14.2019 14.2019 14.3361 14.3361 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 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 = 0.1429 0.2475-0.2668 ( 7620 PWs) bands (ev): -80.3269 -80.3269 -80.3269 -80.3269 -46.0200 -46.0200 -46.0200 -46.0200 -44.3369 -44.3369 -44.3368 -44.3368 -44.2250 -44.2250 -44.2250 -44.2250 -1.1489 -1.1489 -1.1486 -1.1486 0.4409 0.4409 0.4415 0.4415 6.7595 6.7595 6.7615 6.7615 7.9052 7.9052 7.9072 7.9072 9.0019 9.0019 9.0264 9.0264 9.4145 9.4145 9.4709 9.4709 9.7172 9.7172 9.7367 9.7367 10.1970 10.1970 10.2068 10.2068 10.7933 10.7933 10.8058 10.8058 12.1928 12.1928 12.1972 12.1972 13.0065 13.0065 13.0510 13.0510 13.8284 13.8284 13.8611 13.8611 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 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 = 0.2857-0.0000-0.0000 ( 7627 PWs) bands (ev): -80.3273 -80.3273 -80.3263 -80.3263 -46.0218 -46.0218 -46.0212 -46.0212 -44.3374 -44.3374 -44.3369 -44.3369 -44.2291 -44.2291 -44.2287 -44.2287 -1.8675 -1.8675 0.3663 0.3663 1.6510 1.6510 2.1280 2.1280 6.3016 6.3016 6.5787 6.5787 7.2131 7.2131 7.3918 7.3918 8.0287 8.0287 8.4031 8.4031 8.7015 8.7015 8.8635 8.8635 9.0232 9.0232 9.9493 9.9493 10.0026 10.0026 10.1390 10.1390 10.1630 10.1630 10.2812 10.2812 11.0463 11.0463 11.8644 11.8644 12.5541 12.5541 12.9239 12.9239 13.1779 13.1779 14.7423 14.7423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1334 ( 7620 PWs) bands (ev): -80.3268 -80.3268 -80.3265 -80.3265 -46.0216 -46.0216 -46.0213 -46.0213 -44.3372 -44.3372 -44.3369 -44.3369 -44.2291 -44.2291 -44.2288 -44.2288 -1.6448 -1.6448 -0.1621 -0.1621 1.8721 1.8721 2.1425 2.1425 6.2642 6.2642 6.7302 6.7302 7.2016 7.2016 7.6875 7.6875 7.8729 7.8729 7.9855 7.9855 8.2837 8.2837 9.0098 9.0098 9.6801 9.6801 9.8215 9.8215 9.9249 9.9249 10.0306 10.0306 10.5436 10.5436 10.5677 10.5677 11.0975 11.0975 11.6510 11.6510 12.9257 12.9257 13.1244 13.1244 13.1971 13.1971 14.0218 14.0218 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 0.0329 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2668 ( 7610 PWs) bands (ev): -80.3265 -80.3265 -80.3265 -80.3265 -46.0214 -46.0214 -46.0214 -46.0214 -44.3371 -44.3371 -44.3370 -44.3370 -44.2290 -44.2290 -44.2288 -44.2288 -1.0184 -1.0184 -1.0179 -1.0179 2.0946 2.0946 2.0998 2.0998 6.3463 6.3463 6.3948 6.3948 7.2549 7.2549 7.3140 7.3140 8.2878 8.2878 8.3088 8.3088 8.7720 8.7720 8.7824 8.7824 9.6952 9.6952 9.6968 9.6968 9.8827 9.8827 9.8942 9.8942 10.6372 10.6372 10.6421 10.6421 11.4196 11.4196 11.4300 11.4300 12.7622 12.7622 12.7982 12.7982 13.9805 13.9805 13.9908 13.9908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1237-0.0000 ( 7612 PWs) bands (ev): -80.3269 -80.3269 -80.3262 -80.3262 -46.0216 -46.0216 -46.0212 -46.0212 -44.3373 -44.3373 -44.3368 -44.3368 -44.2291 -44.2291 -44.2288 -44.2288 -1.6835 -1.6835 0.1917 0.1917 1.6792 1.6792 1.8744 1.8744 6.4573 6.4573 6.6040 6.6040 6.9966 6.9966 7.0528 7.0528 8.3888 8.3888 8.7279 8.7279 8.7863 8.7863 8.8875 8.8875 8.9740 8.9740 9.7218 9.7218 9.9471 9.9471 10.0233 10.0233 10.0943 10.0943 10.3429 10.3429 11.2647 11.2647 11.9232 11.9232 12.8293 12.8293 12.9967 12.9967 13.4926 13.4926 14.8381 14.8381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1237 0.1334 ( 7602 PWs) bands (ev): -80.3266 -80.3266 -80.3262 -80.3262 -46.0215 -46.0215 -46.0212 -46.0212 -44.3372 -44.3372 -44.3369 -44.3369 -44.2290 -44.2290 -44.2287 -44.2287 -1.4682 -1.4682 -0.1406 -0.1406 1.5390 1.5390 1.9695 1.9695 6.2649 6.2649 6.7254 6.7254 7.0919 7.0919 7.4390 7.4390 8.2360 8.2360 8.4762 8.4762 8.5296 8.5296 8.9678 8.9678 9.4467 9.4467 9.7591 9.7591 9.8613 9.8613 10.2189 10.2189 10.3791 10.3791 10.5143 10.5143 11.2418 11.2418 11.8120 11.8120 12.5824 12.5824 12.9677 12.9677 13.2724 13.2724 14.7507 14.7507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1237-0.2668 ( 7602 PWs) bands (ev): -80.3263 -80.3263 -80.3263 -80.3263 -46.0213 -46.0213 -46.0213 -46.0213 -44.3371 -44.3371 -44.3369 -44.3369 -44.2289 -44.2289 -44.2288 -44.2288 -0.8753 -0.8753 -0.8747 -0.8747 1.7446 1.7446 1.7482 1.7482 6.3639 6.3639 6.3894 6.3894 7.4004 7.4004 7.4289 7.4289 8.4530 8.4530 8.4773 8.4773 8.8322 8.8322 8.8467 8.8467 9.6085 9.6085 9.6189 9.6189 10.0364 10.0364 10.0403 10.0403 10.6123 10.6123 10.6237 10.6237 11.4755 11.4755 11.4839 11.4839 12.4960 12.4960 12.5272 12.5272 13.9344 13.9344 13.9397 13.9397 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2475-0.0000 ( 7609 PWs) bands (ev): -80.3266 -80.3266 -80.3263 -80.3263 -46.0215 -46.0215 -46.0213 -46.0213 -44.3372 -44.3372 -44.3369 -44.3369 -44.2290 -44.2290 -44.2288 -44.2288 -1.1599 -1.1599 -0.4197 -0.4197 1.6979 1.6979 1.7086 1.7086 6.0896 6.0896 6.1717 6.1717 7.3036 7.3036 7.8152 7.8152 8.0300 8.0300 8.5391 8.5391 8.7267 8.7267 8.7857 8.7857 9.4556 9.4556 9.5794 9.5794 9.9639 9.9639 10.0600 10.0600 10.2883 10.2883 10.3944 10.3944 11.8151 11.8151 11.8912 11.8912 12.6470 12.6470 12.9328 12.9328 14.1037 14.1037 15.2644 15.2644 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 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 = 0.2857 0.2475 0.1334 ( 7596 PWs) bands (ev): -80.3264 -80.3264 -80.3262 -80.3262 -46.0213 -46.0213 -46.0213 -46.0213 -44.3371 -44.3371 -44.3369 -44.3369 -44.2289 -44.2289 -44.2288 -44.2288 -0.9777 -0.9777 -0.3728 -0.3728 1.2559 1.2559 1.5672 1.5672 6.1735 6.1735 6.5222 6.5222 7.3186 7.3186 7.6360 7.6360 8.1895 8.1895 8.4879 8.4879 8.9769 8.9769 9.2460 9.2460 9.3422 9.3422 9.5289 9.5289 9.9816 9.9816 10.0787 10.0787 10.4239 10.4239 10.4832 10.4832 11.4473 11.4473 11.6849 11.6849 12.6970 12.6970 13.2257 13.2257 13.9022 13.9022 14.6790 14.6790 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2475-0.2668 ( 7608 PWs) bands (ev): -80.3264 -80.3264 -80.3264 -80.3264 -46.0214 -46.0214 -46.0214 -46.0214 -44.3371 -44.3371 -44.3370 -44.3370 -44.2289 -44.2289 -44.2289 -44.2289 -0.5572 -0.5572 -0.5568 -0.5568 1.1327 1.1327 1.1340 1.1340 6.6363 6.6363 6.6471 6.6471 7.1255 7.1255 7.1352 7.1352 8.7423 8.7423 8.7616 8.7616 9.0450 9.0450 9.0553 9.0553 9.6703 9.6703 9.6922 9.6922 10.1004 10.1004 10.1040 10.1040 10.6181 10.6181 10.6216 10.6216 11.2220 11.2220 11.2270 11.2270 12.9974 12.9974 13.0145 13.0145 13.6547 13.6547 13.6783 13.6783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 7567 PWs) bands (ev): -80.3258 -80.3258 -80.3255 -80.3255 -46.0224 -46.0224 -46.0224 -46.0224 -44.3372 -44.3372 -44.3371 -44.3371 -44.2319 -44.2319 -44.2318 -44.2318 -0.7328 -0.7328 0.2599 0.2599 2.3099 2.3099 2.5060 2.5060 5.6528 5.6528 6.5149 6.5149 7.0430 7.0430 7.4821 7.4821 7.6983 7.6983 8.0167 8.0167 8.5292 8.5292 8.7830 8.7830 8.8145 8.8145 9.4060 9.4060 10.1682 10.1682 10.2398 10.2398 10.2505 10.2505 10.3772 10.3772 11.0171 11.0171 11.2984 11.2984 12.6989 12.6989 12.7686 12.7686 13.2748 13.2748 13.3448 13.3448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1334 ( 7596 PWs) bands (ev): -80.3261 -80.3261 -80.3260 -80.3260 -46.0226 -46.0226 -46.0225 -46.0225 -44.3374 -44.3374 -44.3372 -44.3372 -44.2320 -44.2320 -44.2318 -44.2318 -0.5584 -0.5584 0.1954 0.1954 2.1332 2.1332 2.3804 2.3804 5.5998 5.5998 5.9717 5.9717 7.1650 7.1650 7.8654 7.8654 7.9984 7.9984 8.3200 8.3200 8.6136 8.6136 8.7676 8.7676 9.2064 9.2064 9.4741 9.4741 9.8411 9.8411 9.9722 9.9722 10.2657 10.2657 10.3531 10.3531 11.0191 11.0191 11.2614 11.2614 12.2596 12.2596 12.5340 12.5340 13.4866 13.4866 13.5239 13.5239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2668 ( 7612 PWs) bands (ev): -80.3263 -80.3263 -80.3263 -80.3263 -46.0226 -46.0226 -46.0226 -46.0226 -44.3374 -44.3374 -44.3372 -44.3372 -44.2321 -44.2321 -44.2318 -44.2318 -0.1366 -0.1366 -0.1360 -0.1360 2.1196 2.1196 2.1274 2.1274 5.5811 5.5811 5.6219 5.6219 7.6084 7.6084 7.6669 7.6669 8.3268 8.3268 8.3269 8.3269 8.6844 8.6844 8.6847 8.6847 9.6473 9.6473 9.6509 9.6509 9.7617 9.7617 9.7846 9.7846 10.5093 10.5093 10.5261 10.5261 11.1374 11.1374 11.1691 11.1691 11.8178 11.8178 11.8750 11.8750 13.5572 13.5572 13.5757 13.5757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1237-0.0000 ( 7599 PWs) bands (ev): -80.3264 -80.3264 -80.3258 -80.3258 -46.0227 -46.0227 -46.0224 -46.0224 -44.3374 -44.3374 -44.3371 -44.3371 -44.2320 -44.2320 -44.2318 -44.2318 -0.6037 -0.6037 0.2400 0.2400 2.2697 2.2697 2.3558 2.3558 5.8869 5.8869 6.3593 6.3593 6.9220 6.9220 7.2107 7.2107 7.7533 7.7533 8.1287 8.1287 8.3560 8.3560 8.5361 8.5361 9.3063 9.3063 9.4086 9.4086 9.9015 9.9015 9.9554 9.9554 10.2121 10.2121 10.3843 10.3843 11.1385 11.1385 11.2633 11.2633 12.5871 12.5871 12.8444 12.8444 13.4085 13.4085 13.5705 13.5705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1237 0.1334 ( 7603 PWs) bands (ev): -80.3263 -80.3263 -80.3260 -80.3260 -46.0226 -46.0226 -46.0226 -46.0226 -44.3374 -44.3374 -44.3372 -44.3372 -44.2320 -44.2320 -44.2318 -44.2318 -0.4401 -0.4401 0.2032 0.2032 2.1129 2.1129 2.2629 2.2629 5.4654 5.4654 6.0744 6.0744 7.0544 7.0544 7.3747 7.3747 7.8610 7.8610 8.1506 8.1506 8.8548 8.8548 8.9943 8.9943 9.0499 9.0499 9.4762 9.4762 9.8578 9.8578 10.0848 10.0848 10.2599 10.2599 10.4593 10.4593 11.0718 11.0718 11.2468 11.2468 12.3395 12.3395 13.0603 13.0603 13.3412 13.3412 13.9995 13.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1237-0.2668 ( 7596 PWs) bands (ev): -80.3260 -80.3260 -80.3260 -80.3260 -46.0226 -46.0226 -46.0225 -46.0225 -44.3374 -44.3374 -44.3372 -44.3372 -44.2320 -44.2320 -44.2318 -44.2318 -0.0599 -0.0599 -0.0593 -0.0593 2.0657 2.0657 2.0716 2.0716 5.4862 5.4862 5.5102 5.5102 7.2180 7.2180 7.2218 7.2218 8.4433 8.4433 8.4617 8.4617 8.5217 8.5217 8.5866 8.5866 9.7352 9.7352 9.7480 9.7480 9.9798 9.9798 10.0013 10.0013 10.5296 10.5296 10.5363 10.5363 11.0813 11.0813 11.0966 11.0966 12.4021 12.4021 12.4241 12.4241 14.0128 14.0128 14.0371 14.0371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2475-0.0000 ( 7585 PWs) bands (ev): -80.3259 -80.3259 -80.3258 -80.3258 -46.0225 -46.0225 -46.0225 -46.0225 -44.3373 -44.3373 -44.3371 -44.3371 -44.2320 -44.2320 -44.2318 -44.2318 -0.2705 -0.2705 0.0816 0.0816 2.1514 2.1514 2.1695 2.1695 6.2834 6.2834 6.3457 6.3457 6.7725 6.7725 7.1047 7.1047 7.4640 7.4640 8.0268 8.0268 8.2838 8.2838 8.3415 8.3415 8.8945 8.8945 9.3625 9.3625 9.9110 9.9110 9.9941 9.9941 10.2320 10.2320 10.2973 10.2973 11.2304 11.2304 11.2782 11.2782 12.5047 12.5047 12.6409 12.6409 14.1809 14.1809 15.1403 15.1403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2475 0.1334 ( 7581 PWs) bands (ev): -80.3258 -80.3258 -80.3258 -80.3258 -46.0225 -46.0225 -46.0224 -46.0224 -44.3373 -44.3373 -44.3371 -44.3371 -44.2320 -44.2320 -44.2318 -44.2318 -0.1460 -0.1460 0.1259 0.1259 2.0440 2.0440 2.0738 2.0738 5.6226 5.6226 6.1278 6.1278 6.4315 6.4315 6.7995 6.7995 7.9907 7.9907 8.4187 8.4187 8.5975 8.5975 8.8049 8.8049 9.1353 9.1353 9.3209 9.3209 9.9968 9.9968 10.0532 10.0532 10.4044 10.4044 10.5868 10.5868 11.1895 11.1895 11.2236 11.2236 12.7996 12.7996 13.0855 13.0855 14.1015 14.1015 14.8721 14.8721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2475-0.2668 ( 7554 PWs) bands (ev): -80.3254 -80.3254 -80.3254 -80.3254 -46.0224 -46.0224 -46.0224 -46.0224 -44.3372 -44.3372 -44.3371 -44.3371 -44.2319 -44.2319 -44.2318 -44.2318 0.0835 0.0835 0.0837 0.0837 1.9398 1.9398 1.9417 1.9417 5.6023 5.6023 5.6070 5.6070 6.3344 6.3344 6.3394 6.3394 8.5280 8.5280 8.5313 8.5313 8.6716 8.6716 8.6945 8.6945 9.8046 9.8046 9.8283 9.8283 9.9875 9.9875 10.0015 10.0015 10.8505 10.8505 10.8591 10.8591 11.0585 11.0585 11.0648 11.0648 13.4682 13.4682 13.4787 13.4787 14.1856 14.1856 14.1959 14.1959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6050 ev ! total energy = -644.01667728 Ry Harris-Foulkes estimate = -644.01667728 Ry estimated scf accuracy < 3.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -441.91742424 Ry hartree contribution = 246.60911304 Ry xc contribution = -104.29114565 Ry ewald contribution = -344.41713053 Ry smearing contrib. (-TS) = -0.00008990 Ry convergence has been achieved in 10 iterations Writing output data file CoAs2.save init_run : 1.72s CPU 1.79s WALL ( 1 calls) electrons : 57.88s CPU 58.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 50.62s CPU 51.58s WALL ( 11 calls) sum_band : 6.95s CPU 7.03s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.25s CPU 0.25s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.20s WALL ( 828 calls) cegterg : 47.84s CPU 48.59s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.16s WALL ( 396 calls) addusdens : 0.04s CPU 0.05s WALL ( 11 calls) Called by *egterg: h_psi : 32.58s CPU 33.08s WALL ( 1378 calls) s_psi : 1.16s CPU 1.13s WALL ( 1378 calls) g_psi : 0.12s CPU 0.11s WALL ( 946 calls) cdiaghg : 8.67s CPU 8.90s WALL ( 1306 calls) cegterg:over : 2.11s CPU 2.12s WALL ( 946 calls) cegterg:upda : 1.72s CPU 1.69s WALL ( 946 calls) cegterg:last : 0.70s CPU 0.67s WALL ( 396 calls) cdiaghg:chol : 0.46s CPU 0.53s WALL ( 1306 calls) cdiaghg:inve : 0.29s CPU 0.31s WALL ( 1306 calls) cdiaghg:para : 0.47s CPU 0.55s WALL ( 2612 calls) Called by h_psi: h_psi:vloc : 28.50s CPU 28.90s WALL ( 1378 calls) h_psi:vnl : 3.94s CPU 4.04s WALL ( 1378 calls) add_vuspsi : 1.85s CPU 1.90s WALL ( 1378 calls) General routines calbec : 2.84s CPU 2.88s WALL ( 1774 calls) fft : 0.04s CPU 0.05s WALL ( 211 calls) fftw : 32.26s CPU 32.76s WALL ( 312448 calls) Parallel routines fft_scatter : 12.16s CPU 12.13s WALL ( 312659 calls) PWSCF : 1m 2.89s CPU 1m 9.27s WALL This run was terminated on: 19:43:50 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=