Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 90 90 24 8304 8304 1185 Max 91 91 25 8310 8310 1197 Sum 3269 3269 885 299079 299079 42877 bravais-lattice index = 14 lattice parameter (alat) = 9.9190 a.u. unit-cell volume = 2117.9338 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.918983 celldm(2)= 1.011240 celldm(3)= 2.190497 celldm(4)= 0.200240 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 1.011240 0.000000 ) a(3) = ( 0.000000 0.438625 2.146133 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.988884 -0.202108 ) b(3) = ( 0.000000 0.000000 0.465954 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 [1,0,0] 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 ) ( 0.2193127 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0730663 ) 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 [1,0,0] 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 ) ( 0.2193127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0730663 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.1553181), wk = 0.0416667 k( 3) = ( 0.0000000 0.2472211 -0.0505269), wk = 0.0416667 k( 4) = ( 0.0000000 0.2472211 0.1047912), wk = 0.0416667 k( 5) = ( 0.0000000 0.2472211 -0.2058451), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4944422 0.1010538), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4944422 0.2563720), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1553181), wk = 0.0833333 k( 10) = ( 0.2500000 0.2472211 -0.0505269), wk = 0.0833333 k( 11) = ( 0.2500000 0.2472211 0.1047912), wk = 0.0833333 k( 12) = ( 0.2500000 0.2472211 -0.2058451), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4944422 0.1010538), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4944422 0.2563720), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1553181), wk = 0.0416667 k( 17) = ( -0.5000000 0.2472211 -0.0505269), wk = 0.0416667 k( 18) = ( -0.5000000 0.2472211 0.1047912), wk = 0.0416667 k( 19) = ( -0.5000000 0.2472211 -0.2058451), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4944422 0.1010538), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4944422 0.2563720), 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 = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 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 = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 299079 G-vectors FFT dimensions: ( 72, 72, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.97 Mb ( 2098, 124) NL pseudopotentials 5.38 Mb ( 1049, 336) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 8307) G-vector shells 0.06 Mb ( 8128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.88 Mb ( 2098, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.27 Mb ( 336, 2, 124) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.98115, renormalised to 104.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 46.8 secs total energy = -402.63870068 Ry Harris-Foulkes estimate = -405.95677595 Ry estimated scf accuracy < 4.69265267 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 3.0 total cpu time spent up to now is 81.4 secs total energy = -402.59391553 Ry Harris-Foulkes estimate = -406.33111984 Ry estimated scf accuracy < 8.74183189 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 3.0 total cpu time spent up to now is 111.3 secs total energy = -404.34538422 Ry Harris-Foulkes estimate = -404.67781284 Ry estimated scf accuracy < 0.78482140 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 138.7 secs total energy = -404.49485446 Ry Harris-Foulkes estimate = -404.52029427 Ry estimated scf accuracy < 0.05424051 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 3.9 total cpu time spent up to now is 169.7 secs total energy = -404.50736807 Ry Harris-Foulkes estimate = -404.50864054 Ry estimated scf accuracy < 0.00303062 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 6.5 total cpu time spent up to now is 207.5 secs total energy = -404.50803103 Ry Harris-Foulkes estimate = -404.50808993 Ry estimated scf accuracy < 0.00014523 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 3.1 total cpu time spent up to now is 239.2 secs total energy = -404.50806025 Ry Harris-Foulkes estimate = -404.50809478 Ry estimated scf accuracy < 0.00008005 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 266.0 secs total energy = -404.50807783 Ry Harris-Foulkes estimate = -404.50807895 Ry estimated scf accuracy < 0.00000449 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 2.1 total cpu time spent up to now is 294.9 secs total energy = -404.50807891 Ry Harris-Foulkes estimate = -404.50807900 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.5 total cpu time spent up to now is 324.4 secs total energy = -404.50807901 Ry Harris-Foulkes estimate = -404.50807902 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 352.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37347 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -18.0503 -18.0503 -17.9725 -17.9725 -17.9196 -17.9196 -17.8408 -17.8408 -16.1596 -16.1596 -16.1588 -16.1588 -16.1569 -16.1569 -16.1569 -16.1569 -15.5252 -15.5252 -15.5210 -15.5210 -15.5038 -15.5038 -15.5037 -15.5037 -9.5817 -9.5817 -9.5676 -9.5676 -9.5647 -9.5647 -9.5518 -9.5518 -5.0985 -5.0985 -4.8536 -4.8536 -4.5711 -4.5711 -4.4308 -4.4308 -4.2902 -4.2902 -4.2457 -4.2457 -4.1358 -4.1358 -3.5628 -3.5628 -3.3012 -3.3012 -3.2927 -3.2927 -3.2499 -3.2499 -3.1855 -3.1855 -2.8081 -2.8081 -2.7166 -2.7166 -2.6388 -2.6388 -2.6283 -2.6283 -2.6016 -2.6016 -2.5575 -2.5575 -2.2571 -2.2571 -2.2049 -2.2049 -2.0300 -2.0300 -1.8285 -1.8285 -1.7667 -1.7667 -1.7035 -1.7035 -0.9943 -0.9943 -0.8989 -0.8989 -0.3862 -0.3862 -0.3552 -0.3552 0.3164 0.3164 0.3530 0.3530 0.3864 0.3864 0.4137 0.4137 5.5843 5.5843 5.8120 5.8120 6.0328 6.0328 6.1107 6.1107 6.1999 6.1999 6.4557 6.4557 6.6827 6.6827 6.8277 6.8277 6.8653 6.8653 7.0008 7.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1553 ( 37332 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -18.0374 -18.0374 -18.0031 -18.0031 -17.8887 -17.8887 -17.8540 -17.8540 -16.1594 -16.1594 -16.1590 -16.1590 -16.1569 -16.1569 -16.1569 -16.1569 -15.5241 -15.5241 -15.5220 -15.5220 -15.5038 -15.5038 -15.5038 -15.5038 -9.5795 -9.5795 -9.5739 -9.5739 -9.5587 -9.5587 -9.5536 -9.5536 -5.0462 -5.0462 -4.9260 -4.9260 -4.5346 -4.5346 -4.4284 -4.4284 -4.3712 -4.3712 -4.3171 -4.3171 -3.9114 -3.9114 -3.6713 -3.6713 -3.2850 -3.2850 -3.2734 -3.2734 -3.2479 -3.2479 -3.2041 -3.2041 -2.7854 -2.7854 -2.7387 -2.7387 -2.6293 -2.6293 -2.6212 -2.6212 -2.6081 -2.6081 -2.5933 -2.5933 -2.2215 -2.2215 -2.2010 -2.2010 -2.0004 -2.0004 -1.9093 -1.9093 -1.7275 -1.7275 -1.7078 -1.7078 -0.9720 -0.9720 -0.9245 -0.9245 -0.3779 -0.3779 -0.3626 -0.3626 0.3253 0.3253 0.3429 0.3429 0.3947 0.3947 0.4077 0.4077 5.7232 5.7232 5.8147 5.8147 5.9990 5.9990 6.1026 6.1026 6.3621 6.3621 6.4058 6.4058 6.4855 6.4855 6.7561 6.7561 6.9220 6.9220 6.9233 6.9233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472-0.0505 ( 37349 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -18.0222 -18.0222 -17.9547 -17.9547 -17.9139 -17.9139 -17.8475 -17.8475 -16.2144 -16.2144 -16.1987 -16.1987 -16.1726 -16.1726 -16.1532 -16.1532 -15.5239 -15.5239 -15.5207 -15.5207 -15.4880 -15.4880 -15.4874 -15.4874 -9.5611 -9.5611 -9.5603 -9.5603 -9.5399 -9.5399 -9.5381 -9.5381 -4.9702 -4.9702 -4.8205 -4.8205 -4.5658 -4.5658 -4.5060 -4.5060 -4.3402 -4.3402 -4.2380 -4.2380 -4.0914 -4.0914 -3.6914 -3.6914 -3.4910 -3.4910 -3.4276 -3.4276 -3.3395 -3.3395 -3.2527 -3.2527 -2.8298 -2.8298 -2.8102 -2.8102 -2.7178 -2.7178 -2.7018 -2.7018 -2.5509 -2.5509 -2.4877 -2.4877 -2.1453 -2.1453 -2.0346 -2.0346 -1.9061 -1.9061 -1.7927 -1.7927 -1.7254 -1.7254 -1.7164 -1.7164 -0.8106 -0.8106 -0.7893 -0.7893 -0.3369 -0.3369 -0.3271 -0.3271 0.1474 0.1474 0.2883 0.2883 0.4422 0.4422 0.5799 0.5799 5.8161 5.8161 5.9540 5.9540 6.0389 6.0389 6.0724 6.0724 6.2828 6.2828 6.4670 6.4671 6.4734 6.4734 6.7041 6.7041 6.8773 6.8773 6.9880 6.9881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472 0.1048 ( 37326 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -18.0179 -18.0179 -17.9677 -17.9677 -17.9018 -17.9018 -17.8509 -17.8509 -16.2091 -16.2091 -16.2074 -16.2074 -16.1623 -16.1623 -16.1600 -16.1600 -15.5271 -15.5271 -15.5160 -15.5160 -15.4930 -15.4930 -15.4840 -15.4840 -9.5642 -9.5642 -9.5555 -9.5555 -9.5438 -9.5438 -9.5358 -9.5358 -4.9918 -4.9918 -4.7765 -4.7765 -4.5025 -4.5025 -4.4973 -4.4973 -4.4259 -4.4259 -4.3553 -4.3553 -3.9332 -3.9332 -3.7585 -3.7585 -3.4852 -3.4852 -3.4068 -3.4068 -3.3464 -3.3464 -3.2460 -3.2460 -2.8372 -2.8372 -2.8093 -2.8093 -2.7101 -2.7101 -2.6922 -2.6922 -2.5982 -2.5982 -2.4614 -2.4614 -2.1252 -2.1252 -2.0484 -2.0484 -1.8744 -1.8744 -1.8352 -1.8352 -1.7439 -1.7439 -1.6952 -1.6952 -0.8201 -0.8201 -0.7778 -0.7778 -0.3492 -0.3492 -0.3160 -0.3160 0.1798 0.1798 0.2675 0.2675 0.4165 0.4165 0.5962 0.5962 5.8861 5.8861 5.8870 5.8870 6.0020 6.0020 6.1708 6.1708 6.2541 6.2541 6.4253 6.4253 6.5796 6.5796 6.6258 6.6258 6.8914 6.8914 6.9105 6.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472-0.2058 ( 37366 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -18.0035 -18.0035 -17.9921 -17.9921 -17.8762 -17.8762 -17.8665 -17.8665 -16.2138 -16.2138 -16.2002 -16.2002 -16.1708 -16.1708 -16.1541 -16.1541 -15.5257 -15.5257 -15.5180 -15.5180 -15.4923 -15.4923 -15.4841 -15.4841 -9.5645 -9.5645 -9.5544 -9.5544 -9.5453 -9.5453 -9.5351 -9.5351 -4.9275 -4.9275 -4.8668 -4.8668 -4.5720 -4.5720 -4.4743 -4.4743 -4.3783 -4.3783 -4.3107 -4.3107 -3.9327 -3.9327 -3.7705 -3.7705 -3.4552 -3.4552 -3.4538 -3.4538 -3.2970 -3.2970 -3.2908 -3.2908 -2.8286 -2.8286 -2.8183 -2.8183 -2.7169 -2.7169 -2.7089 -2.7089 -2.5508 -2.5508 -2.4849 -2.4849 -2.0927 -2.0927 -2.0257 -2.0257 -1.9798 -1.9798 -1.7993 -1.7993 -1.7418 -1.7418 -1.6787 -1.6787 -0.8302 -0.8302 -0.7663 -0.7663 -0.3443 -0.3443 -0.3212 -0.3212 0.1789 0.1789 0.2357 0.2357 0.5028 0.5028 0.5411 0.5411 5.8367 5.8367 5.9761 5.9761 6.0246 6.0246 6.2178 6.2178 6.3234 6.3234 6.3358 6.3358 6.5791 6.5791 6.5907 6.5907 6.8460 6.8460 6.9711 6.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4944 0.1011 ( 37384 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9880 -17.9880 -17.9300 -17.9300 -17.9148 -17.9148 -17.8598 -17.8598 -16.2526 -16.2526 -16.2246 -16.2246 -16.2003 -16.2003 -16.1660 -16.1660 -15.5258 -15.5258 -15.5183 -15.5183 -15.4755 -15.4755 -15.4693 -15.4693 -9.5467 -9.5467 -9.5407 -9.5407 -9.5259 -9.5259 -9.5191 -9.5191 -4.7734 -4.7734 -4.6954 -4.6954 -4.6040 -4.6040 -4.5980 -4.5980 -4.5538 -4.5538 -4.1799 -4.1799 -4.1381 -4.1381 -3.7527 -3.7527 -3.5468 -3.5468 -3.4425 -3.4425 -3.4349 -3.4349 -3.3331 -3.3331 -2.9017 -2.9017 -2.8877 -2.8877 -2.7929 -2.7929 -2.7753 -2.7753 -2.5872 -2.5872 -2.3901 -2.3901 -2.0632 -2.0632 -1.9186 -1.9186 -1.7901 -1.7901 -1.7565 -1.7565 -1.7473 -1.7473 -1.7359 -1.7359 -0.5116 -0.5116 -0.5081 -0.5081 -0.4266 -0.4266 -0.4227 -0.4227 0.0503 0.0503 0.2730 0.2730 0.4567 0.4567 0.7179 0.7179 5.9794 5.9794 6.0404 6.0404 6.1000 6.1000 6.1453 6.1453 6.1756 6.1756 6.3375 6.3375 6.3513 6.3513 6.4409 6.4409 6.8248 6.8248 6.9432 6.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4944 0.2564 ( 37358 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9792 -17.9792 -17.9555 -17.9555 -17.8900 -17.8900 -17.8678 -17.8678 -16.2481 -16.2481 -16.2358 -16.2358 -16.1875 -16.1875 -16.1720 -16.1720 -15.5241 -15.5241 -15.5204 -15.5204 -15.4738 -15.4738 -15.4707 -15.4707 -9.5455 -9.5455 -9.5426 -9.5426 -9.5238 -9.5238 -9.5205 -9.5205 -4.7567 -4.7567 -4.7201 -4.7201 -4.5897 -4.5897 -4.5749 -4.5749 -4.5268 -4.5268 -4.3700 -4.3700 -3.9571 -3.9571 -3.8113 -3.8113 -3.5343 -3.5343 -3.5013 -3.5013 -3.3625 -3.3625 -3.3334 -3.3334 -2.8980 -2.8980 -2.8927 -2.8927 -2.7858 -2.7858 -2.7785 -2.7785 -2.5626 -2.5626 -2.4695 -2.4695 -1.9875 -1.9875 -1.9045 -1.9045 -1.8256 -1.8256 -1.7881 -1.7881 -1.7367 -1.7367 -1.7345 -1.7345 -0.5119 -0.5119 -0.5103 -0.5103 -0.4241 -0.4241 -0.4220 -0.4220 0.0885 0.0885 0.1875 0.1875 0.5528 0.5528 0.6710 0.6710 5.9960 5.9960 6.0566 6.0566 6.0925 6.0925 6.1518 6.1518 6.1962 6.1962 6.2838 6.2838 6.3788 6.3788 6.4223 6.4223 6.8392 6.8392 6.8969 6.8969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 37372 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -18.0226 -18.0226 -17.9468 -17.9468 -17.9236 -17.9236 -17.8469 -17.8469 -16.2166 -16.2166 -16.2066 -16.2066 -16.1576 -16.1576 -16.1448 -16.1448 -15.5246 -15.5246 -15.5186 -15.5186 -15.4967 -15.4967 -15.4889 -15.4889 -9.5690 -9.5690 -9.5574 -9.5574 -9.5506 -9.5506 -9.5392 -9.5392 -4.9978 -4.9978 -4.7747 -4.7747 -4.6158 -4.6158 -4.4476 -4.4476 -4.3938 -4.3938 -4.2614 -4.2614 -4.1178 -4.1178 -3.6475 -3.6475 -3.5009 -3.5009 -3.3803 -3.3803 -3.3606 -3.3606 -3.2101 -3.2101 -2.8867 -2.8867 -2.7931 -2.7931 -2.7751 -2.7751 -2.6628 -2.6628 -2.4803 -2.4803 -2.4503 -2.4503 -2.1397 -2.1397 -2.0249 -2.0249 -1.9915 -1.9915 -1.8259 -1.8259 -1.7556 -1.7556 -1.7060 -1.7060 -0.8498 -0.8498 -0.7102 -0.7102 -0.3583 -0.3583 -0.2586 -0.2586 0.2127 0.2127 0.3041 0.3041 0.4639 0.4639 0.5274 0.5274 5.6833 5.6833 5.9029 5.9029 6.1181 6.1181 6.2455 6.2455 6.2507 6.2507 6.3686 6.3686 6.6492 6.6492 6.7451 6.7451 6.8250 6.8250 6.8470 6.8470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1553 ( 37392 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -18.0112 -18.0112 -17.9802 -17.9802 -17.8900 -17.8900 -17.8585 -17.8585 -16.2144 -16.2144 -16.2095 -16.2095 -16.1540 -16.1540 -16.1476 -16.1476 -15.5234 -15.5234 -15.5204 -15.5204 -15.4944 -15.4944 -15.4906 -15.4906 -9.5670 -9.5670 -9.5619 -9.5619 -9.5460 -9.5460 -9.5411 -9.5411 -4.9539 -4.9539 -4.8469 -4.8469 -4.5817 -4.5817 -4.4879 -4.4879 -4.3880 -4.3880 -4.3052 -4.3052 -3.9607 -3.9607 -3.7479 -3.7479 -3.4765 -3.4765 -3.4220 -3.4220 -3.3054 -3.3054 -3.2378 -3.2378 -2.8700 -2.8700 -2.8324 -2.8324 -2.7271 -2.7271 -2.6772 -2.6772 -2.4862 -2.4862 -2.4770 -2.4770 -2.1103 -2.1103 -2.0641 -2.0641 -1.9161 -1.9161 -1.8381 -1.8381 -1.7545 -1.7545 -1.7332 -1.7332 -0.8179 -0.8179 -0.7492 -0.7492 -0.3299 -0.3299 -0.2811 -0.2811 0.2296 0.2296 0.2734 0.2734 0.4874 0.4874 0.5172 0.5172 5.7519 5.7519 5.8966 5.8966 6.0821 6.0821 6.2157 6.2157 6.3574 6.3574 6.4233 6.4233 6.5947 6.5947 6.7128 6.7128 6.8448 6.8448 6.8648 6.8648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472-0.0505 ( 37394 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9989 -17.9989 -17.9383 -17.9383 -17.9097 -17.9097 -17.8505 -17.8505 -16.2454 -16.2454 -16.2384 -16.2384 -16.1729 -16.1729 -16.1337 -16.1337 -15.5506 -15.5506 -15.5221 -15.5221 -15.4924 -15.4924 -15.4756 -15.4756 -9.5475 -9.5475 -9.5402 -9.5402 -9.5261 -9.5261 -9.5124 -9.5124 -5.0023 -5.0023 -4.6699 -4.6699 -4.6402 -4.6402 -4.5919 -4.5919 -4.4843 -4.4843 -4.2060 -4.2060 -4.0263 -4.0263 -3.7585 -3.7585 -3.5651 -3.5651 -3.4646 -3.4646 -3.4010 -3.4010 -3.3374 -3.3374 -2.9263 -2.9263 -2.8222 -2.8222 -2.8068 -2.8068 -2.6891 -2.6891 -2.5112 -2.5112 -2.3889 -2.3889 -2.0696 -2.0696 -1.9529 -1.9529 -1.7785 -1.7785 -1.7709 -1.7709 -1.6840 -1.6840 -1.6008 -1.6008 -0.9287 -0.9287 -0.5234 -0.5234 -0.4057 -0.4057 -0.3691 -0.3691 0.0904 0.0904 0.3811 0.3811 0.4780 0.4780 0.6980 0.6980 5.8729 5.8729 5.9169 5.9169 6.0931 6.0931 6.1893 6.1893 6.2796 6.2796 6.4571 6.4571 6.6357 6.6357 6.7112 6.7112 6.7189 6.7189 6.7839 6.7839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472 0.1048 ( 37399 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9968 -17.9968 -17.9458 -17.9458 -17.9030 -17.9030 -17.8518 -17.8518 -16.2469 -16.2469 -16.2367 -16.2367 -16.1733 -16.1733 -16.1336 -16.1336 -15.5505 -15.5505 -15.5222 -15.5222 -15.4924 -15.4924 -15.4756 -15.4756 -9.5483 -9.5483 -9.5383 -9.5383 -9.5275 -9.5275 -9.5120 -9.5120 -5.0024 -5.0024 -4.6770 -4.6770 -4.6315 -4.6315 -4.5886 -4.5886 -4.4806 -4.4806 -4.2369 -4.2369 -3.9951 -3.9951 -3.7657 -3.7657 -3.5778 -3.5778 -3.4746 -3.4746 -3.3720 -3.3720 -3.3425 -3.3425 -2.9212 -2.9212 -2.8418 -2.8418 -2.7929 -2.7929 -2.6785 -2.6785 -2.5273 -2.5273 -2.3856 -2.3856 -2.0727 -2.0727 -1.9555 -1.9555 -1.7992 -1.7992 -1.7159 -1.7159 -1.7077 -1.7077 -1.6066 -1.6066 -0.9299 -0.9299 -0.5172 -0.5172 -0.4330 -0.4330 -0.3444 -0.3444 0.1276 0.1276 0.2920 0.2920 0.5371 0.5371 0.6884 0.6884 5.8938 5.8938 5.9281 5.9281 6.0756 6.0756 6.2463 6.2463 6.2562 6.2562 6.4337 6.4337 6.5404 6.5404 6.6714 6.6714 6.7580 6.7580 6.8305 6.8305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472-0.2058 ( 37390 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9880 -17.9880 -17.9653 -17.9653 -17.8827 -17.8827 -17.8614 -17.8614 -16.2437 -16.2437 -16.2403 -16.2403 -16.1726 -16.1726 -16.1338 -16.1338 -15.5500 -15.5500 -15.5234 -15.5234 -15.4910 -15.4910 -15.4763 -15.4763 -9.5493 -9.5493 -9.5341 -9.5341 -9.5314 -9.5314 -9.5115 -9.5115 -5.0030 -5.0030 -4.6872 -4.6872 -4.6554 -4.6554 -4.5334 -4.5334 -4.4866 -4.4866 -4.2842 -4.2842 -3.8789 -3.8789 -3.8393 -3.8393 -3.5873 -3.5873 -3.4785 -3.4785 -3.3717 -3.3717 -3.3419 -3.3419 -2.9250 -2.9250 -2.8421 -2.8421 -2.7806 -2.7806 -2.6999 -2.6999 -2.5058 -2.5058 -2.3941 -2.3941 -2.0648 -2.0648 -1.9577 -1.9577 -1.8030 -1.8030 -1.7483 -1.7483 -1.6697 -1.6697 -1.6133 -1.6133 -0.9209 -0.9209 -0.5248 -0.5248 -0.4329 -0.4329 -0.3507 -0.3507 0.1399 0.1399 0.2739 0.2739 0.5858 0.5858 0.6525 0.6525 5.8798 5.8798 5.9218 5.9218 6.1410 6.1410 6.2074 6.2074 6.2795 6.2795 6.4150 6.4150 6.5648 6.5648 6.6876 6.6876 6.7567 6.7567 6.9206 6.9206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4944 0.1011 ( 37350 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9715 -17.9715 -17.9253 -17.9253 -17.9010 -17.9010 -17.8563 -17.8563 -16.2795 -16.2795 -16.2616 -16.2616 -16.1680 -16.1680 -16.1480 -16.1480 -15.5564 -15.5564 -15.5381 -15.5381 -15.4873 -15.4873 -15.4694 -15.4694 -9.5259 -9.5259 -9.5176 -9.5176 -9.5004 -9.5004 -9.4918 -9.4918 -4.9772 -4.9772 -4.7393 -4.7393 -4.6727 -4.6727 -4.6589 -4.6589 -4.4094 -4.4094 -4.1651 -4.1651 -4.0033 -4.0033 -3.8361 -3.8361 -3.6077 -3.6077 -3.5771 -3.5771 -3.5185 -3.5185 -3.4197 -3.4197 -2.8535 -2.8535 -2.8511 -2.8511 -2.7529 -2.7529 -2.7359 -2.7359 -2.5751 -2.5751 -2.4327 -2.4327 -1.9516 -1.9516 -1.9254 -1.9254 -1.7005 -1.7005 -1.6286 -1.6286 -1.6046 -1.6046 -1.5483 -1.5483 -0.7527 -0.7527 -0.7389 -0.7389 -0.3941 -0.3941 -0.3674 -0.3674 0.0982 0.0982 0.4163 0.4163 0.4904 0.4904 0.8203 0.8203 5.8145 5.8145 5.9860 5.9860 6.0579 6.0579 6.1647 6.1647 6.3105 6.3105 6.4182 6.4182 6.5710 6.5710 6.6381 6.6381 6.7127 6.7127 6.8927 6.8928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4944 0.2564 ( 37406 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9640 -17.9640 -17.9441 -17.9441 -17.8826 -17.8826 -17.8634 -17.8634 -16.2756 -16.2756 -16.2667 -16.2667 -16.1623 -16.1623 -16.1525 -16.1525 -15.5526 -15.5526 -15.5437 -15.5437 -15.4818 -15.4818 -15.4731 -15.4731 -9.5243 -9.5243 -9.5203 -9.5203 -9.4977 -9.4977 -9.4936 -9.4936 -4.9324 -4.9324 -4.8225 -4.8225 -4.6619 -4.6619 -4.6603 -4.6603 -4.3469 -4.3469 -4.2374 -4.2374 -3.9281 -3.9281 -3.8483 -3.8483 -3.6356 -3.6356 -3.6200 -3.6200 -3.4631 -3.4631 -3.4229 -3.4229 -2.8539 -2.8539 -2.8511 -2.8511 -2.7488 -2.7488 -2.7396 -2.7396 -2.5479 -2.5479 -2.4780 -2.4780 -1.9419 -1.9419 -1.9240 -1.9240 -1.6872 -1.6872 -1.6483 -1.6483 -1.5863 -1.5863 -1.5577 -1.5577 -0.7526 -0.7526 -0.7459 -0.7459 -0.3831 -0.3831 -0.3703 -0.3703 0.1432 0.1432 0.2703 0.2703 0.6379 0.6379 0.7706 0.7706 5.8633 5.8633 5.9558 5.9558 6.0568 6.0568 6.1278 6.1278 6.3750 6.3750 6.4412 6.4412 6.5579 6.5579 6.6011 6.6011 6.7226 6.7226 6.7955 6.7955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 37420 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9834 -17.9834 -17.9389 -17.9389 -17.9102 -17.9102 -17.8635 -17.8635 -16.2561 -16.2561 -16.2343 -16.2343 -16.1770 -16.1770 -16.1502 -16.1502 -15.5262 -15.5262 -15.5206 -15.5206 -15.4811 -15.4811 -15.4778 -15.4778 -9.5556 -9.5556 -9.5476 -9.5476 -9.5359 -9.5359 -9.5270 -9.5270 -4.7943 -4.7943 -4.6962 -4.6962 -4.6451 -4.6451 -4.6137 -4.6137 -4.4953 -4.4953 -4.2285 -4.2285 -4.2193 -4.2193 -3.6607 -3.6607 -3.5498 -3.5498 -3.4513 -3.4513 -3.3711 -3.3711 -3.2940 -3.2940 -2.9374 -2.9374 -2.8893 -2.8893 -2.8615 -2.8615 -2.7458 -2.7458 -2.4975 -2.4975 -2.3311 -2.3311 -2.0088 -2.0088 -1.8932 -1.8932 -1.8535 -1.8535 -1.8456 -1.8456 -1.8402 -1.8402 -1.7622 -1.7622 -0.5435 -0.5435 -0.4570 -0.4570 -0.3999 -0.3999 -0.3467 -0.3467 0.1761 0.1761 0.3021 0.3021 0.4982 0.4982 0.6780 0.6780 5.7702 5.7702 5.9364 5.9364 6.1413 6.1413 6.1714 6.1714 6.2158 6.2158 6.2720 6.2720 6.5434 6.5434 6.5448 6.5448 6.7638 6.7638 6.8853 6.8853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1553 ( 37416 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9761 -17.9761 -17.9567 -17.9567 -17.8919 -17.8919 -17.8714 -17.8714 -16.2518 -16.2518 -16.2413 -16.2413 -16.1687 -16.1687 -16.1558 -16.1558 -15.5249 -15.5249 -15.5221 -15.5221 -15.4802 -15.4802 -15.4786 -15.4786 -9.5541 -9.5541 -9.5503 -9.5503 -9.5330 -9.5330 -9.5288 -9.5288 -4.7859 -4.7859 -4.7487 -4.7487 -4.6202 -4.6202 -4.5448 -4.5448 -4.5202 -4.5202 -4.3897 -4.3897 -3.9931 -3.9931 -3.7665 -3.7665 -3.5224 -3.5224 -3.4767 -3.4767 -3.3516 -3.3516 -3.3135 -3.3135 -2.9336 -2.9336 -2.9190 -2.9190 -2.8061 -2.8061 -2.7573 -2.7573 -2.4736 -2.4736 -2.3967 -2.3967 -1.9508 -1.9508 -1.8797 -1.8797 -1.8585 -1.8585 -1.8457 -1.8457 -1.8385 -1.8385 -1.7899 -1.7899 -0.5262 -0.5262 -0.4858 -0.4858 -0.3799 -0.3799 -0.3561 -0.3561 0.1946 0.1946 0.2513 0.2513 0.5611 0.5611 0.6448 0.6448 5.8057 5.8057 5.8941 5.8941 6.1042 6.1042 6.1785 6.1785 6.3243 6.3243 6.3285 6.3285 6.4635 6.4635 6.4862 6.4862 6.7890 6.7890 6.8422 6.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472-0.0505 ( 37376 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9583 -17.9583 -17.9501 -17.9501 -17.8782 -17.8782 -17.8693 -17.8693 -16.2740 -16.2740 -16.2688 -16.2688 -16.1545 -16.1545 -16.1467 -16.1467 -15.5577 -15.5577 -15.5391 -15.5391 -15.4903 -15.4903 -15.4727 -15.4727 -9.5288 -9.5288 -9.5226 -9.5226 -9.5035 -9.5035 -9.4977 -9.4977 -4.9540 -4.9540 -4.7987 -4.7987 -4.7009 -4.7009 -4.6253 -4.6253 -4.4073 -4.4073 -4.2150 -4.2150 -3.9795 -3.9795 -3.8254 -3.8254 -3.5834 -3.5834 -3.5800 -3.5800 -3.4687 -3.4687 -3.4216 -3.4216 -2.9022 -2.9022 -2.8748 -2.8748 -2.7857 -2.7857 -2.7106 -2.7106 -2.4942 -2.4942 -2.4300 -2.4300 -1.9108 -1.9108 -1.9028 -1.9028 -1.7584 -1.7584 -1.6867 -1.6867 -1.6198 -1.6198 -1.5612 -1.5612 -0.7664 -0.7664 -0.6894 -0.6894 -0.3980 -0.3980 -0.3254 -0.3254 0.1492 0.1492 0.4254 0.4254 0.5090 0.5090 0.8164 0.8164 5.8574 5.8574 5.9297 5.9297 6.0906 6.0906 6.1018 6.1018 6.2941 6.2941 6.4470 6.4470 6.5675 6.5675 6.6696 6.6696 6.6720 6.6720 6.7950 6.7950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472 0.1048 ( 37414 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9679 -17.9679 -17.9323 -17.9323 -17.8967 -17.8967 -17.8591 -17.8591 -16.2750 -16.2750 -16.2678 -16.2678 -16.1527 -16.1527 -16.1484 -16.1484 -15.5543 -15.5543 -15.5443 -15.5443 -15.4852 -15.4852 -15.4760 -15.4760 -9.5288 -9.5288 -9.5225 -9.5225 -9.5042 -9.5042 -9.4972 -9.4972 -4.9211 -4.9211 -4.8517 -4.8517 -4.6728 -4.6728 -4.6637 -4.6637 -4.3537 -4.3537 -4.2125 -4.2125 -4.0228 -4.0228 -3.7736 -3.7736 -3.6312 -3.6312 -3.6086 -3.6086 -3.4302 -3.4302 -3.4162 -3.4162 -2.9055 -2.9055 -2.8544 -2.8544 -2.8155 -2.8155 -2.6750 -2.6750 -2.5038 -2.5038 -2.4607 -2.4607 -1.9061 -1.9061 -1.8893 -1.8893 -1.7331 -1.7331 -1.7146 -1.7146 -1.6196 -1.6196 -1.5575 -1.5575 -0.7654 -0.7654 -0.7045 -0.7045 -0.3652 -0.3652 -0.3399 -0.3399 0.1609 0.1609 0.3281 0.3281 0.6197 0.6197 0.7833 0.7833 5.8483 5.8483 5.9562 5.9562 6.0090 6.0090 6.1446 6.1446 6.4240 6.4240 6.4605 6.4605 6.4645 6.4645 6.5932 6.5932 6.6839 6.6839 6.8334 6.8334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472-0.2058 ( 37368 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9647 -17.9647 -17.9400 -17.9400 -17.8887 -17.8887 -17.8625 -17.8625 -16.2774 -16.2774 -16.2650 -16.2650 -16.1569 -16.1569 -16.1447 -16.1447 -15.5534 -15.5534 -15.5453 -15.5453 -15.4845 -15.4845 -15.4766 -15.4766 -9.5311 -9.5311 -9.5160 -9.5160 -9.5105 -9.5105 -9.4951 -9.4951 -4.9847 -4.9847 -4.7504 -4.7504 -4.7153 -4.7153 -4.6234 -4.6234 -4.3573 -4.3573 -4.2895 -4.2895 -3.9159 -3.9159 -3.8495 -3.8495 -3.6109 -3.6109 -3.6034 -3.6034 -3.4549 -3.4549 -3.4063 -3.4063 -2.8987 -2.8987 -2.8844 -2.8844 -2.7636 -2.7636 -2.7127 -2.7127 -2.5220 -2.5220 -2.4204 -2.4204 -1.9082 -1.9082 -1.9016 -1.9016 -1.7712 -1.7712 -1.6787 -1.6787 -1.5889 -1.5889 -1.5845 -1.5845 -0.7371 -0.7371 -0.7228 -0.7228 -0.4064 -0.4064 -0.3110 -0.3110 0.2123 0.2123 0.2691 0.2691 0.6630 0.6630 0.7538 0.7538 5.8098 5.8098 6.0003 6.0003 6.0114 6.0114 6.1485 6.1485 6.2849 6.2849 6.4872 6.4872 6.5654 6.5654 6.6578 6.6578 6.7768 6.7768 6.7804 6.7804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4944 0.1011 ( 37440 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9527 -17.9527 -17.9227 -17.9227 -17.8854 -17.8854 -17.8543 -17.8543 -16.2967 -16.2967 -16.2906 -16.2906 -16.1451 -16.1451 -16.1389 -16.1389 -15.5843 -15.5843 -15.5548 -15.5548 -15.5023 -15.5023 -15.4720 -15.4720 -9.5049 -9.5049 -9.4945 -9.4945 -9.4748 -9.4748 -9.4643 -9.4643 -5.0640 -5.0640 -4.8231 -4.8231 -4.7763 -4.7763 -4.7296 -4.7296 -4.2229 -4.2229 -4.2036 -4.2036 -3.9674 -3.9674 -3.8385 -3.8385 -3.6511 -3.6511 -3.6423 -3.6423 -3.6041 -3.6041 -3.4617 -3.4617 -2.8694 -2.8694 -2.8499 -2.8499 -2.6891 -2.6891 -2.6736 -2.6736 -2.5706 -2.5706 -2.5678 -2.5678 -1.8224 -1.8224 -1.8017 -1.8017 -1.6310 -1.6310 -1.6149 -1.6149 -1.4170 -1.4170 -1.4045 -1.4045 -0.9001 -0.9001 -0.8886 -0.8886 -0.4255 -0.4255 -0.3540 -0.3540 0.1600 0.1600 0.5051 0.5051 0.5081 0.5081 0.9228 0.9228 5.7970 5.7970 5.8900 5.8900 6.0940 6.0940 6.2609 6.2609 6.2866 6.2866 6.3402 6.3402 6.4912 6.4912 6.5885 6.5885 6.7696 6.7696 6.9163 6.9163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4944 0.2564 ( 37432 PWs) bands (ev): -42.5581 -42.5581 -42.5581 -42.5581 -41.9651 -41.9651 -41.9651 -41.9651 -17.9473 -17.9473 -17.9333 -17.9333 -17.8745 -17.8745 -17.8600 -17.8600 -16.2952 -16.2952 -16.2922 -16.2922 -16.1435 -16.1435 -16.1404 -16.1404 -15.5786 -15.5786 -15.5646 -15.5646 -15.4923 -15.4923 -15.4779 -15.4779 -9.5029 -9.5029 -9.4979 -9.4979 -9.4714 -9.4714 -9.4664 -9.4664 -5.0172 -5.0172 -4.9055 -4.9055 -4.7538 -4.7538 -4.7378 -4.7378 -4.2175 -4.2175 -4.2064 -4.2064 -3.8852 -3.8852 -3.8127 -3.8127 -3.7240 -3.7240 -3.7229 -3.7229 -3.5258 -3.5258 -3.4709 -3.4709 -2.8649 -2.8649 -2.8552 -2.8552 -2.6813 -2.6813 -2.6734 -2.6734 -2.5827 -2.5827 -2.5815 -2.5815 -1.8048 -1.8048 -1.7954 -1.7954 -1.6281 -1.6281 -1.6202 -1.6202 -1.4128 -1.4128 -1.4068 -1.4068 -0.9075 -0.9075 -0.9003 -0.9003 -0.3992 -0.3992 -0.3645 -0.3645 0.1958 0.1958 0.3148 0.3148 0.7124 0.7124 0.8662 0.8662 5.8522 5.8522 5.8999 5.8999 6.0614 6.0614 6.1226 6.1226 6.3386 6.3386 6.3869 6.3869 6.5346 6.5346 6.6501 6.6501 6.6766 6.6766 6.8273 6.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9272 ev ! total energy = -404.50807902 Ry Harris-Foulkes estimate = -404.50807902 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.87454822 Ry hartree contribution = 144.38841021 Ry xc contribution = -119.99909127 Ry ewald contribution = -205.02284974 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiC2N3.save init_run : 21.76s CPU 14.65s WALL ( 1 calls) electrons : 488.75s CPU 336.75s WALL ( 1 calls) Called by init_run: wfcinit : 19.92s CPU 13.23s WALL ( 1 calls) potinit : 0.37s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 397.64s CPU 289.38s WALL ( 11 calls) sum_band : 88.45s CPU 45.77s WALL ( 11 calls) v_of_rho : 0.39s CPU 0.21s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.36s CPU 0.20s WALL ( 12 calls) newd : 1.64s CPU 1.01s WALL ( 12 calls) mix_rho : 0.45s CPU 0.27s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.54s CPU 1.87s WALL ( 483 calls) cegterg : 374.66s CPU 277.22s WALL ( 231 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.03s WALL ( 231 calls) addusdens : 1.71s CPU 1.18s WALL ( 11 calls) Called by *egterg: h_psi : 277.25s CPU 180.65s WALL ( 948 calls) s_psi : 18.11s CPU 18.07s WALL ( 948 calls) g_psi : 0.87s CPU 0.97s WALL ( 696 calls) cdiaghg : 23.72s CPU 24.07s WALL ( 927 calls) cegterg:over : 20.30s CPU 20.28s WALL ( 696 calls) cegterg:upda : 20.24s CPU 20.39s WALL ( 696 calls) cegterg:last : 6.67s CPU 6.68s WALL ( 231 calls) cdiaghg:chol : 1.39s CPU 1.48s WALL ( 927 calls) cdiaghg:inve : 1.05s CPU 1.08s WALL ( 927 calls) cdiaghg:para : 1.97s CPU 1.96s WALL ( 1854 calls) Called by h_psi: h_psi:vloc : 232.02s CPU 139.49s WALL ( 948 calls) h_psi:vnl : 42.05s CPU 38.75s WALL ( 948 calls) add_vuspsi : 19.13s CPU 18.44s WALL ( 948 calls) General routines calbec : 42.81s CPU 30.45s WALL ( 1179 calls) fft : 0.74s CPU 0.41s WALL ( 224 calls) fftw : 271.46s CPU 156.33s WALL ( 384628 calls) Parallel routines fft_scatter : 88.24s CPU 60.06s WALL ( 384852 calls) PWSCF : 8m44.27s CPU 6m11.98s WALL This run was terminated on: 0:32: 1 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=