Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:13: 9 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 45 43 12 2204 2049 319 Max 46 44 13 2209 2070 324 Sum 1633 1567 455 79405 74121 11593 bravais-lattice index = 14 lattice parameter (alat) = 7.9161 a.u. unit-cell volume = 2436.8867 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 7.916062 celldm(2)= 2.110050 celldm(3)= 3.038562 celldm(4)= 0.642592 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 2.110050 0.000000 ) a(3) = ( 0.000000 1.952556 2.328172 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.473922 -0.397462 ) b(3) = ( 0.000000 0.000000 0.429522 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 1.00) I 7.00 126.90450 I( 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9762780 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1640858 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9762780 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1640858 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1431739), wk = 0.0238095 k( 3) = ( 0.0000000 0.1184806 -0.0993655), wk = 0.0238095 k( 4) = ( 0.0000000 0.1184806 0.0438083), wk = 0.0238095 k( 5) = ( 0.0000000 0.1184806 -0.2425394), wk = 0.0238095 k( 6) = ( 0.0000000 -0.2369612 0.1987311), wk = 0.0119048 k( 7) = ( 0.0000000 -0.2369612 0.3419049), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 9) = ( 0.1428571 -0.0000000 0.1431739), wk = 0.0476190 k( 10) = ( 0.1428571 0.1184806 -0.0993655), wk = 0.0476190 k( 11) = ( 0.1428571 0.1184806 0.0438083), wk = 0.0476190 k( 12) = ( 0.1428571 0.1184806 -0.2425394), wk = 0.0476190 k( 13) = ( 0.1428571 -0.2369612 0.1987311), wk = 0.0238095 k( 14) = ( 0.1428571 -0.2369612 0.3419049), wk = 0.0476190 k( 15) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 -0.0000000 0.1431739), wk = 0.0476190 k( 17) = ( 0.2857143 0.1184806 -0.0993655), wk = 0.0476190 k( 18) = ( 0.2857143 0.1184806 0.0438083), wk = 0.0476190 k( 19) = ( 0.2857143 0.1184806 -0.2425394), wk = 0.0476190 k( 20) = ( 0.2857143 -0.2369612 0.1987311), wk = 0.0238095 k( 21) = ( 0.2857143 -0.2369612 0.3419049), wk = 0.0476190 k( 22) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 23) = ( 0.4285714 -0.0000000 0.1431739), wk = 0.0476190 k( 24) = ( 0.4285714 0.1184806 -0.0993655), wk = 0.0476190 k( 25) = ( 0.4285714 0.1184806 0.0438083), wk = 0.0476190 k( 26) = ( 0.4285714 0.1184806 -0.2425394), wk = 0.0476190 k( 27) = ( 0.4285714 -0.2369612 0.1987311), wk = 0.0238095 k( 28) = ( 0.4285714 -0.2369612 0.3419049), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 9) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 11) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 12) = ( 0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 13) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0476190 k( 18) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 19) = ( 0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 20) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 21) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 22) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 23) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0476190 k( 24) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 25) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 26) = ( 0.4285714 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 28) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 79405 G-vectors FFT dimensions: ( 32, 72, 96) Smooth grid: 74121 G-vectors FFT dimensions: ( 32, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 526, 86) NL pseudopotentials 1.00 Mb ( 263, 248) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2209) G-vector shells 0.02 Mb ( 2141) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 526, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 71.99848, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -298.72947115 Ry Harris-Foulkes estimate = -298.83908769 Ry estimated scf accuracy < 0.19142987 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 3.2 total cpu time spent up to now is 31.8 secs total energy = -298.72518152 Ry Harris-Foulkes estimate = -298.87196318 Ry estimated scf accuracy < 0.33308463 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -298.79686180 Ry Harris-Foulkes estimate = -298.80250077 Ry estimated scf accuracy < 0.01494567 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.2 total cpu time spent up to now is 49.7 secs total energy = -298.79970873 Ry Harris-Foulkes estimate = -298.80006488 Ry estimated scf accuracy < 0.00085464 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 6.0 total cpu time spent up to now is 61.3 secs total energy = -298.79992293 Ry Harris-Foulkes estimate = -298.79994290 Ry estimated scf accuracy < 0.00004286 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 2.7 total cpu time spent up to now is 70.7 secs total energy = -298.79993458 Ry Harris-Foulkes estimate = -298.79994353 Ry estimated scf accuracy < 0.00002068 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 79.4 secs total energy = -298.79993881 Ry Harris-Foulkes estimate = -298.79993935 Ry estimated scf accuracy < 0.00000165 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 88.2 secs total energy = -298.79993920 Ry Harris-Foulkes estimate = -298.79993922 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 97.9 secs total energy = -298.79993923 Ry Harris-Foulkes estimate = -298.79993923 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 106.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9273 PWs) bands (ev): -10.2030 -10.2030 -10.0315 -10.0315 -8.3026 -8.3026 -8.0398 -8.0398 -8.0286 -8.0286 -7.8698 -7.8698 -7.8129 -7.8129 -7.7238 -7.7238 -5.6805 -5.6805 -5.4827 -5.4827 -4.0112 -4.0112 -3.6535 -3.6535 -0.3829 -0.3829 0.0427 0.0427 0.6241 0.6241 0.6377 0.6377 0.7688 0.7688 0.9802 0.9802 1.5122 1.5122 1.5702 1.5702 1.9476 1.9476 2.0474 2.0474 2.2121 2.2121 2.3581 2.3581 2.5872 2.5872 2.7563 2.7563 2.9908 2.9908 3.1425 3.1425 3.2497 3.2497 3.4101 3.4101 3.4748 3.4748 3.5693 3.5693 3.7121 3.7121 3.7693 3.7693 3.9314 3.9314 4.5422 4.5422 6.1367 6.1367 6.1449 6.1449 6.6014 6.6014 6.6228 6.6228 6.8827 6.8827 6.9106 6.9106 7.1592 7.1592 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 0.0000 0.0000 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 0.1432 ( 9267 PWs) bands (ev): -10.1593 -10.1593 -10.0729 -10.0729 -8.3474 -8.3474 -8.2289 -8.2289 -8.0029 -8.0029 -7.9447 -7.9447 -7.6119 -7.6119 -7.5208 -7.5208 -5.7575 -5.7575 -5.6442 -5.6442 -3.8630 -3.8630 -3.6840 -3.6840 -0.2888 -0.2888 -0.0852 -0.0852 0.7022 0.7022 0.8055 0.8055 0.9169 0.9169 0.9635 0.9635 1.1805 1.1805 1.3305 1.3305 2.0120 2.0120 2.0689 2.0689 2.2464 2.2464 2.3599 2.3599 2.5864 2.5864 2.6898 2.6898 2.9912 2.9912 3.0576 3.0576 3.3466 3.3466 3.4478 3.4478 3.5431 3.5431 3.6067 3.6067 3.7562 3.7562 3.9171 3.9171 4.0851 4.0851 4.4221 4.4221 6.0795 6.0795 6.2390 6.2390 6.3858 6.3858 6.5524 6.5524 6.7014 6.7014 6.8018 6.8018 7.1220 7.1220 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 0.0000 0.0000 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 0.1185-0.0994 ( 9267 PWs) bands (ev): -10.1547 -10.1547 -10.0734 -10.0734 -8.3178 -8.3178 -8.2770 -8.2770 -7.9723 -7.9723 -7.9488 -7.9488 -7.6761 -7.6761 -7.5037 -7.5037 -5.6708 -5.6708 -5.6440 -5.6440 -3.9323 -3.9323 -3.6350 -3.6350 -0.3441 -0.3441 -0.1902 -0.1902 0.5535 0.5535 0.7055 0.7055 0.9236 0.9236 1.0089 1.0089 1.2445 1.2445 1.4192 1.4192 1.9835 1.9835 2.1418 2.1418 2.2637 2.2637 2.3385 2.3385 2.5961 2.5961 2.7804 2.7804 3.0301 3.0301 3.1670 3.1670 3.3517 3.3517 3.4540 3.4540 3.5150 3.5150 3.6447 3.6447 3.7489 3.7489 3.9813 3.9813 4.2250 4.2250 4.4141 4.4141 6.0217 6.0217 6.1948 6.1948 6.4607 6.4607 6.5686 6.5686 6.6356 6.6356 6.8326 6.8326 6.9778 6.9778 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 0.0000 0.0000 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 0.1185 0.0438 ( 9288 PWs) bands (ev): -10.1757 -10.1757 -10.0559 -10.0559 -8.3076 -8.3076 -8.1128 -8.1128 -8.0652 -8.0652 -7.9221 -7.9221 -7.6885 -7.6885 -7.6673 -7.6673 -5.6844 -5.6844 -5.4989 -5.4989 -3.9165 -3.9165 -3.7150 -3.7150 -0.4280 -0.4280 -0.0860 -0.0860 0.5321 0.5321 0.5686 0.5686 0.8643 0.8643 1.0211 1.0211 1.4361 1.4361 1.5867 1.5867 1.9808 1.9808 2.0684 2.0684 2.2211 2.2211 2.3728 2.3728 2.5294 2.5294 2.8004 2.8004 3.0978 3.0978 3.1918 3.1918 3.2750 3.2750 3.4154 3.4154 3.5763 3.5763 3.6203 3.6203 3.6954 3.6954 3.8956 3.8956 4.0660 4.0660 4.5330 4.5330 6.0257 6.0257 6.1526 6.1526 6.4422 6.4422 6.6147 6.6148 6.8231 6.8231 6.8636 6.8636 7.1029 7.1029 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 0.0000 0.0000 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 0.1185-0.2425 ( 9264 PWs) bands (ev): -10.1310 -10.1310 -10.0912 -10.0912 -8.4328 -8.4328 -8.3069 -8.3069 -7.9558 -7.9558 -7.8692 -7.8692 -7.5642 -7.5642 -7.4938 -7.4938 -5.8424 -5.8424 -5.6154 -5.6154 -3.7956 -3.7956 -3.7039 -3.7039 -0.4828 -0.4828 0.0442 0.0442 0.6363 0.6363 0.8091 0.8091 0.9016 0.9016 1.0101 1.0101 1.0471 1.0471 1.2228 1.2228 1.8295 1.8295 2.1826 2.1826 2.2626 2.2626 2.4186 2.4186 2.5867 2.5867 2.9249 2.9249 3.0574 3.0574 3.2159 3.2159 3.3354 3.3354 3.4519 3.4519 3.5837 3.5837 3.6697 3.6697 3.7902 3.7902 4.0470 4.0470 4.1366 4.1366 4.4028 4.4028 5.9932 5.9932 6.1009 6.1009 6.3413 6.3413 6.4530 6.4530 6.6434 6.6434 6.7206 6.7206 7.0933 7.0933 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 0.0000 0.0000 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 = 0.0000-0.2370 0.1987 ( 9298 PWs) bands (ev): -10.1118 -10.1118 -10.1003 -10.1003 -8.4826 -8.4826 -8.3658 -8.3658 -7.9130 -7.9130 -7.8197 -7.8197 -7.5868 -7.5868 -7.4417 -7.4417 -5.8727 -5.8727 -5.6008 -5.6008 -3.8509 -3.8509 -3.6203 -3.6203 -0.5914 -0.5914 0.0572 0.0572 0.5581 0.5581 0.8260 0.8260 0.8433 0.8433 1.0240 1.0240 1.0340 1.0340 1.1779 1.1779 1.7495 1.7495 2.0595 2.0595 2.2835 2.2835 2.5690 2.5690 2.6985 2.6985 3.0500 3.0500 3.0707 3.0707 3.2805 3.2805 3.3879 3.3879 3.5226 3.5226 3.6330 3.6330 3.7749 3.7749 3.7759 3.7759 4.0927 4.0927 4.2403 4.2403 4.3919 4.3919 5.8417 5.8417 6.0095 6.0095 6.3382 6.3382 6.4634 6.4634 6.6166 6.6166 6.6648 6.6648 6.8912 6.8912 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 0.0000 0.0000 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 = 0.0000-0.2370 0.3419 ( 9297 PWs) bands (ev): -10.1160 -10.1160 -10.1104 -10.1104 -8.3234 -8.3234 -8.2464 -8.2464 -8.0045 -8.0045 -7.9589 -7.9589 -7.6477 -7.6477 -7.5509 -7.5509 -5.6852 -5.6852 -5.5503 -5.5503 -3.8511 -3.8511 -3.7324 -3.7324 -0.4779 -0.4779 -0.1792 -0.1792 0.4339 0.4339 0.5874 0.5874 0.9617 0.9617 1.0293 1.0293 1.3014 1.3014 1.5023 1.5023 1.9742 1.9742 2.1253 2.1253 2.2023 2.2023 2.4136 2.4136 2.5567 2.5567 2.8754 2.8754 3.1624 3.1624 3.2429 3.2429 3.3197 3.3197 3.5051 3.5051 3.6070 3.6070 3.6994 3.6994 3.7126 3.7126 3.9547 3.9547 4.2913 4.2913 4.4569 4.4569 5.9624 5.9624 6.1113 6.1113 6.4483 6.4483 6.5667 6.5667 6.7310 6.7310 6.7478 6.7478 6.9341 6.9341 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 0.0000 0.0000 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 ( 9259 PWs) bands (ev): -10.0924 -10.0924 -9.9247 -9.9247 -8.3057 -8.3057 -8.1750 -8.1750 -7.9000 -7.9000 -7.7924 -7.7924 -7.7643 -7.7643 -7.6829 -7.6829 -5.7172 -5.7172 -5.5317 -5.5317 -4.1248 -4.1248 -3.8197 -3.8197 -0.2891 -0.2891 0.0440 0.0440 0.3187 0.3187 0.4434 0.4434 0.5457 0.5457 0.7729 0.7729 1.2986 1.2986 1.4786 1.4786 1.6255 1.6255 1.8323 1.8323 2.1028 2.1028 2.2629 2.2629 2.4558 2.4558 2.6179 2.6179 3.0266 3.0266 3.0936 3.0936 3.3155 3.3155 3.3662 3.3662 3.5185 3.5185 3.6352 3.6352 3.7598 3.7598 4.0424 4.0424 4.1466 4.1466 4.5287 4.5287 6.1620 6.1620 6.2686 6.2686 6.3480 6.3480 6.5727 6.5727 6.6994 6.6994 7.0661 7.0661 7.3816 7.3816 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 0.0000 0.0000 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 0.1432 ( 9258 PWs) bands (ev): -10.0498 -10.0498 -9.9653 -9.9653 -8.3370 -8.3370 -8.2562 -8.2562 -7.9423 -7.9423 -7.9108 -7.9108 -7.5778 -7.5778 -7.4945 -7.4945 -5.7731 -5.7731 -5.6705 -5.6705 -3.9996 -3.9996 -3.8488 -3.8488 -0.2558 -0.2558 -0.1121 -0.1121 0.3356 0.3356 0.4061 0.4061 0.6345 0.6345 0.8246 0.8246 1.1546 1.1546 1.4506 1.4506 1.7641 1.7641 2.0181 2.0181 2.1957 2.1957 2.3529 2.3529 2.5113 2.5113 2.6590 2.6590 2.9592 2.9592 3.0860 3.0860 3.2509 3.2509 3.3122 3.3122 3.4345 3.4345 3.4723 3.4723 3.8270 3.8270 3.9470 3.9470 4.0343 4.0343 4.3472 4.3472 6.2299 6.2299 6.3560 6.3560 6.5616 6.5616 6.6695 6.6695 6.8440 6.8440 6.9844 6.9844 7.4810 7.4811 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 0.0000 0.0000 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 0.1185-0.0994 ( 9281 PWs) bands (ev): -10.0453 -10.0453 -9.9657 -9.9657 -8.3574 -8.3574 -8.2131 -8.2131 -8.0301 -8.0301 -7.8283 -7.8283 -7.6448 -7.6448 -7.4803 -7.4803 -5.7178 -5.7178 -5.6507 -5.6507 -4.0543 -4.0543 -3.8155 -3.8155 -0.2935 -0.2935 -0.1193 -0.1193 0.2651 0.2651 0.3962 0.3962 0.5617 0.5617 0.8022 0.8022 1.1276 1.1276 1.5518 1.5518 1.7102 1.7102 2.0558 2.0558 2.2166 2.2166 2.2987 2.2987 2.5332 2.5332 2.6821 2.6821 2.9128 2.9128 3.0535 3.0535 3.2678 3.2678 3.3604 3.3604 3.5697 3.5697 3.6233 3.6233 3.8544 3.8544 4.0591 4.0591 4.1114 4.1114 4.3381 4.3381 6.1522 6.1522 6.2170 6.2170 6.4810 6.4810 6.6600 6.6600 6.8165 6.8165 6.9423 6.9423 7.4323 7.4324 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 0.0000 0.0000 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 0.1185 0.0438 ( 9268 PWs) bands (ev): -10.0657 -10.0657 -9.9486 -9.9486 -8.3176 -8.3176 -8.1835 -8.1835 -7.9973 -7.9973 -7.8242 -7.8242 -7.6504 -7.6504 -7.6376 -7.6376 -5.7171 -5.7171 -5.5441 -5.5441 -4.0521 -4.0521 -3.8683 -3.8683 -0.3310 -0.3310 -0.0377 -0.0377 0.3655 0.3655 0.4005 0.4005 0.5401 0.5401 0.6478 0.6478 1.2555 1.2555 1.4682 1.4682 1.7605 1.7605 1.8581 1.8581 2.0355 2.0355 2.3996 2.3996 2.5346 2.5346 2.6858 2.6858 2.9248 2.9248 3.0835 3.0835 3.2803 3.2803 3.4707 3.4707 3.5818 3.5818 3.6817 3.6817 3.8338 3.8338 4.0367 4.0367 4.1961 4.1961 4.4523 4.4523 6.0868 6.0868 6.1943 6.1943 6.4350 6.4350 6.5913 6.5913 6.7167 6.7167 6.9547 6.9547 7.3780 7.3780 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 0.0000 0.0000 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 0.1185-0.2425 ( 9262 PWs) bands (ev): -10.0222 -10.0222 -9.9833 -9.9833 -8.4323 -8.4323 -8.2486 -8.2486 -8.0199 -8.0199 -7.7837 -7.7837 -7.5366 -7.5366 -7.4712 -7.4712 -5.8554 -5.8554 -5.6304 -5.6304 -3.9644 -3.9644 -3.8508 -3.8508 -0.4096 -0.4096 0.0080 0.0080 0.2793 0.2793 0.3070 0.3070 0.6749 0.6749 0.7533 0.7533 1.2269 1.2269 1.3814 1.3814 1.8297 1.8297 1.9162 1.9162 2.1677 2.1677 2.4625 2.4625 2.6761 2.6761 2.7364 2.7364 2.9398 2.9398 3.0833 3.0833 3.2301 3.2301 3.3330 3.3330 3.4836 3.4836 3.5881 3.5881 3.7487 3.7487 3.9649 3.9649 4.0743 4.0743 4.3096 4.3096 6.2300 6.2300 6.3948 6.3948 6.4998 6.4998 6.7171 6.7171 6.7685 6.7685 6.9556 6.9556 7.4178 7.4179 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 0.0000 0.0000 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 = 0.1429-0.2370 0.1987 ( 9284 PWs) bands (ev): -10.0040 -10.0040 -9.9917 -9.9917 -8.4846 -8.4846 -8.2770 -8.2770 -8.0157 -8.0157 -7.7236 -7.7236 -7.5575 -7.5575 -7.4249 -7.4249 -5.8874 -5.8874 -5.6072 -5.6072 -4.0043 -4.0043 -3.7944 -3.7944 -0.4851 -0.4851 0.0809 0.0809 0.1543 0.1543 0.2535 0.2535 0.6270 0.6270 0.7996 0.7996 1.2245 1.2245 1.4172 1.4172 1.8044 1.8044 1.8832 1.8832 2.2595 2.2595 2.4135 2.4135 2.6151 2.6151 2.8202 2.8202 2.9608 2.9608 3.1267 3.1267 3.3469 3.3469 3.4078 3.4078 3.5407 3.5407 3.6334 3.6334 3.6713 3.6713 3.9895 3.9895 4.1408 4.1408 4.3047 4.3047 6.1571 6.1571 6.3342 6.3342 6.5514 6.5514 6.6347 6.6347 6.7793 6.7793 6.9064 6.9064 7.4074 7.4075 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 0.0000 0.0000 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 = 0.1429-0.2370 0.3419 ( 9268 PWs) bands (ev): -10.0077 -10.0077 -10.0017 -10.0017 -8.3578 -8.3578 -8.1803 -8.1803 -8.0704 -8.0704 -7.8287 -7.8287 -7.6218 -7.6218 -7.5275 -7.5275 -5.7185 -5.7185 -5.5812 -5.5812 -3.9971 -3.9971 -3.8885 -3.8885 -0.3763 -0.3763 -0.0857 -0.0857 0.2567 0.2567 0.3731 0.3731 0.5545 0.5545 0.6537 0.6537 1.2095 1.2095 1.4865 1.4865 1.7497 1.7497 2.0012 2.0012 2.0749 2.0749 2.4185 2.4185 2.5783 2.5783 2.7291 2.7291 2.9124 2.9124 3.0736 3.0736 3.2819 3.2819 3.5289 3.5289 3.5952 3.5952 3.7223 3.7223 3.8956 3.8956 4.0802 4.0802 4.2426 4.2426 4.3171 4.3171 6.0389 6.0389 6.1271 6.1271 6.5344 6.5344 6.6178 6.6178 6.7304 6.7304 6.8682 6.8682 7.4249 7.4463 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 0.0000 0.0000 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 ( 9263 PWs) bands (ev): -9.7765 -9.7765 -9.6212 -9.6212 -8.4193 -8.4193 -8.3836 -8.3836 -7.7569 -7.7569 -7.6518 -7.6518 -7.6147 -7.6147 -7.5862 -7.5862 -5.7304 -5.7304 -5.5552 -5.5552 -4.4859 -4.4859 -4.2731 -4.2731 -0.2155 -0.2155 -0.1400 -0.1400 -0.0527 -0.0527 -0.0283 -0.0283 0.2372 0.2372 0.4966 0.4966 1.0704 1.0704 1.3024 1.3024 1.3624 1.3624 1.5586 1.5586 1.8198 1.8198 2.2275 2.2275 2.2843 2.2843 2.5088 2.5088 2.8495 2.8495 2.9397 2.9397 3.1534 3.1534 3.2344 3.2344 3.4667 3.4667 3.5687 3.5687 3.6955 3.6955 3.8604 3.8604 4.1585 4.1585 4.3762 4.3762 6.5935 6.5935 6.7117 6.7117 6.7629 6.7629 6.8165 6.8165 6.8508 6.8508 7.1714 7.1714 7.5343 7.5343 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 0.0000 0.0000 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 0.1432 ( 9247 PWs) bands (ev): -9.7373 -9.7373 -9.6592 -9.6592 -8.4262 -8.4262 -8.4068 -8.4068 -7.8036 -7.8036 -7.7666 -7.7666 -7.5115 -7.5115 -7.4481 -7.4481 -5.7371 -5.7371 -5.6488 -5.6488 -4.4034 -4.4034 -4.2999 -4.2999 -0.3298 -0.3298 -0.2602 -0.2602 0.0799 0.0799 0.1123 0.1123 0.2605 0.2605 0.4844 0.4844 0.8247 0.8247 1.1106 1.1106 1.5444 1.5444 1.7548 1.7548 2.0235 2.0235 2.1204 2.1204 2.3404 2.3404 2.4716 2.4716 2.8472 2.8472 3.0026 3.0026 3.1413 3.1413 3.2319 3.2319 3.4637 3.4637 3.6221 3.6221 3.7121 3.7121 3.8428 3.8428 4.0700 4.0700 4.1448 4.1448 6.3004 6.3004 6.5876 6.5876 6.8086 6.8086 7.0165 7.0165 7.1607 7.1607 7.3128 7.3128 7.7886 7.7886 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 0.0000 0.0000 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 0.1185-0.0994 ( 9268 PWs) bands (ev): -9.7335 -9.7335 -9.6595 -9.6595 -8.4641 -8.4641 -8.3612 -8.3612 -7.8691 -7.8691 -7.6808 -7.6808 -7.5697 -7.5697 -7.4421 -7.4421 -5.7174 -5.7174 -5.6224 -5.6224 -4.4229 -4.4229 -4.2978 -4.2978 -0.2917 -0.2917 -0.2084 -0.2084 0.0148 0.0148 0.0855 0.0855 0.1870 0.1870 0.5215 0.5215 0.8102 0.8102 1.2290 1.2290 1.4291 1.4291 1.6603 1.6603 2.0482 2.0482 2.2075 2.2075 2.3327 2.3327 2.5767 2.5767 2.7946 2.7946 2.8936 2.8936 3.1064 3.1064 3.2390 3.2390 3.4361 3.4361 3.6128 3.6128 3.7206 3.7206 3.9197 3.9197 4.1049 4.1049 4.1932 4.1932 6.3311 6.3311 6.5436 6.5436 6.7233 6.7233 7.0633 7.0633 7.1811 7.1811 7.3235 7.3235 7.7839 7.7839 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 0.0000 0.0000 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 0.1185 0.0438 ( 9239 PWs) bands (ev): -9.7521 -9.7521 -9.6438 -9.6438 -8.4389 -8.4389 -8.3690 -8.3690 -7.8266 -7.8266 -7.6444 -7.6444 -7.5786 -7.5786 -7.5561 -7.5561 -5.7203 -5.7203 -5.5632 -5.5632 -4.4579 -4.4579 -4.2932 -4.2932 -0.2343 -0.2343 -0.1231 -0.1231 -0.0846 -0.0846 0.0801 0.0801 0.2406 0.2406 0.3753 0.3753 1.0463 1.0463 1.2076 1.2076 1.3796 1.3796 1.5806 1.5806 1.8003 1.8003 2.2910 2.2910 2.3749 2.3749 2.5054 2.5054 2.7827 2.7827 2.9996 2.9996 3.1046 3.1046 3.2597 3.2597 3.4637 3.4637 3.6156 3.6156 3.7526 3.7526 3.9195 3.9195 4.0645 4.0645 4.2733 4.2733 6.4590 6.4590 6.6624 6.6624 6.7352 6.7352 6.8492 6.8492 7.0214 7.0214 7.2627 7.2627 7.7533 7.7533 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 0.0000 0.0000 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 0.1185-0.2425 ( 9260 PWs) bands (ev): -9.7127 -9.7127 -9.6756 -9.6756 -8.5070 -8.5070 -8.3380 -8.3380 -7.9334 -7.9334 -7.6568 -7.6568 -7.4893 -7.4893 -7.4319 -7.4319 -5.8027 -5.8027 -5.5932 -5.5932 -4.4324 -4.4324 -4.2628 -4.2628 -0.3489 -0.3489 -0.2619 -0.2619 -0.0322 -0.0322 0.1491 0.1491 0.3697 0.3697 0.4194 0.4194 0.9144 0.9144 1.1082 1.1082 1.4763 1.4763 1.7540 1.7540 1.9255 1.9255 2.0875 2.0875 2.3015 2.3015 2.5639 2.5639 2.8989 2.8989 3.0246 3.0246 3.1616 3.1616 3.2823 3.2823 3.4431 3.4431 3.6276 3.6276 3.7709 3.7709 3.8682 3.8682 3.9894 3.9894 4.0667 4.0667 6.3718 6.3718 6.5664 6.5664 6.7658 6.7658 7.0637 7.0637 7.1722 7.1722 7.2896 7.2896 7.8906 7.8906 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 0.0000 0.0000 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 = 0.2857-0.2370 0.1987 ( 9278 PWs) bands (ev): -9.6989 -9.6989 -9.6808 -9.6808 -8.5447 -8.5447 -8.3076 -8.3076 -7.9908 -7.9908 -7.6074 -7.6074 -7.5052 -7.5052 -7.4034 -7.4034 -5.8309 -5.8309 -5.5592 -5.5592 -4.4585 -4.4585 -4.2367 -4.2367 -0.3059 -0.3059 -0.2304 -0.2304 -0.1886 -0.1886 0.0736 0.0736 0.4283 0.4283 0.5060 0.5060 0.9448 0.9448 1.2087 1.2087 1.3276 1.3276 1.7495 1.7495 1.8758 1.8758 2.0134 2.0134 2.3771 2.3771 2.6786 2.6786 2.8457 2.8457 2.9672 2.9672 3.1809 3.1809 3.2624 3.2624 3.4783 3.4783 3.6404 3.6404 3.7341 3.7341 3.8384 3.8384 3.9810 3.9810 4.1452 4.1452 6.3501 6.3501 6.5914 6.5914 6.7851 6.7851 7.0264 7.0264 7.1989 7.1989 7.3569 7.3569 7.8571 7.8571 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 0.0000 0.0000 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 = 0.2857-0.2370 0.3419 ( 9259 PWs) bands (ev): -9.7004 -9.7004 -9.6914 -9.6914 -8.4696 -8.4696 -8.3479 -8.3479 -7.8890 -7.8890 -7.6549 -7.6549 -7.5628 -7.5628 -7.4844 -7.4844 -5.7144 -5.7144 -5.5809 -5.5809 -4.4252 -4.4252 -4.3114 -4.3114 -0.2216 -0.2216 -0.1591 -0.1591 -0.0786 -0.0786 0.0830 0.0830 0.2628 0.2628 0.3347 0.3347 0.9318 0.9318 1.1911 1.1911 1.3928 1.3928 1.6014 1.6014 1.9853 1.9853 2.2457 2.2457 2.4076 2.4076 2.5412 2.5412 2.7127 2.7127 2.9182 2.9182 3.0546 3.0546 3.3057 3.3057 3.4753 3.4753 3.6797 3.6797 3.8390 3.8390 3.9085 3.9085 4.0795 4.0795 4.1389 4.1389 6.3020 6.3020 6.5864 6.5864 6.7232 6.7232 6.9855 6.9855 7.1388 7.1388 7.3569 7.3569 7.8099 7.8099 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 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 9232 PWs) bands (ev): -9.3097 -9.3097 -9.1791 -9.1791 -8.8026 -8.8026 -8.7153 -8.7153 -7.6183 -7.6183 -7.5749 -7.5749 -7.4936 -7.4936 -7.4883 -7.4883 -5.5111 -5.5111 -5.3357 -5.3357 -5.0270 -5.0270 -4.8509 -4.8509 -0.4529 -0.4529 -0.4038 -0.4038 -0.3961 -0.3961 -0.3388 -0.3388 0.4166 0.4166 0.6804 0.6804 0.7950 0.7950 1.0628 1.0628 1.4018 1.4018 1.5995 1.5995 1.8142 1.8142 2.1224 2.1224 2.3004 2.3004 2.4011 2.4011 2.6518 2.6518 2.7290 2.7290 2.9181 2.9181 3.0385 3.0385 3.3437 3.3437 3.4157 3.4157 3.4904 3.4904 3.7002 3.7002 3.8304 3.8304 4.0152 4.0152 6.9138 6.9138 7.1559 7.1559 7.1896 7.1896 7.3449 7.3449 7.4239 7.4239 7.4881 7.4881 7.5385 7.5385 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 0.0000 0.0000 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 = 0.4286-0.0000 0.1432 ( 9264 PWs) bands (ev): -9.2775 -9.2775 -9.2119 -9.2119 -8.7833 -8.7833 -8.7400 -8.7400 -7.6265 -7.6265 -7.5864 -7.5864 -7.4968 -7.4968 -7.4565 -7.4565 -5.4841 -5.4841 -5.4027 -5.4027 -4.9594 -4.9594 -4.8775 -4.8775 -0.4289 -0.4289 -0.3689 -0.3689 -0.2503 -0.2503 -0.1620 -0.1620 0.3339 0.3339 0.5205 0.5205 0.6390 0.6390 0.7752 0.7752 1.3625 1.3625 1.5261 1.5261 1.6737 1.6737 1.7839 1.7839 2.4135 2.4135 2.5342 2.5342 2.7407 2.7407 2.9648 2.9648 3.0543 3.0543 3.1905 3.1905 3.3223 3.3223 3.4389 3.4389 3.6738 3.6738 3.8778 3.8778 4.0501 4.0501 4.1715 4.1715 6.5721 6.5721 6.7692 6.7692 6.9731 6.9731 7.0834 7.0834 7.1890 7.1890 7.3194 7.3194 7.4824 7.4827 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 0.0000 0.0000 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 = 0.4286 0.1185-0.0994 ( 9245 PWs) bands (ev): -9.2758 -9.2758 -9.2131 -9.2131 -8.7858 -8.7858 -8.7326 -8.7326 -7.6396 -7.6396 -7.5676 -7.5676 -7.5125 -7.5125 -7.4614 -7.4614 -5.4674 -5.4674 -5.4061 -5.4061 -4.9414 -4.9414 -4.8982 -4.8982 -0.4237 -0.4237 -0.3724 -0.3724 -0.3081 -0.3081 -0.1459 -0.1459 0.3315 0.3315 0.5488 0.5488 0.7171 0.7171 0.8823 0.8823 1.3602 1.3602 1.5251 1.5251 1.7373 1.7373 1.9070 1.9070 2.2505 2.2505 2.5162 2.5162 2.6353 2.6353 2.8316 2.8316 3.0131 3.0131 3.0978 3.0978 3.3715 3.3715 3.4529 3.4529 3.6624 3.6624 3.7530 3.7530 3.9790 3.9790 4.0600 4.0600 6.6807 6.6807 6.9193 6.9193 6.9757 6.9757 7.2320 7.2320 7.3672 7.3672 7.4534 7.4534 7.7265 7.7265 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 0.0000 0.0000 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 = 0.4286 0.1185 0.0438 ( 9256 PWs) bands (ev): -9.2910 -9.2910 -9.1999 -9.1999 -8.7906 -8.7906 -8.7223 -8.7223 -7.6425 -7.6425 -7.5592 -7.5592 -7.5009 -7.5009 -7.4823 -7.4823 -5.5013 -5.5013 -5.3438 -5.3438 -5.0166 -5.0166 -4.8541 -4.8541 -0.4608 -0.4608 -0.4157 -0.4157 -0.3429 -0.3429 -0.2854 -0.2854 0.4841 0.4841 0.6214 0.6214 0.8545 0.8545 1.0259 1.0259 1.3919 1.3919 1.5875 1.5875 1.6949 1.6949 2.0218 2.0218 2.3251 2.3251 2.4268 2.4268 2.5827 2.5827 2.7252 2.7252 2.8459 2.8459 3.0573 3.0573 3.2106 3.2106 3.4233 3.4233 3.5445 3.5445 3.6795 3.6795 3.9223 3.9223 4.1089 4.1089 6.8484 6.8484 7.1119 7.1119 7.2688 7.2688 7.3405 7.3405 7.4442 7.4442 7.5777 7.5777 7.7161 7.7162 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 0.0000 0.0000 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 = 0.4286 0.1185-0.2425 ( 9260 PWs) bands (ev): -9.2627 -9.2627 -9.2214 -9.2214 -8.8007 -8.8007 -8.7236 -8.7236 -7.6913 -7.6913 -7.5412 -7.5412 -7.5049 -7.5049 -7.4370 -7.4370 -5.5288 -5.5288 -5.3401 -5.3401 -5.0192 -5.0192 -4.8266 -4.8266 -0.4490 -0.4490 -0.3472 -0.3472 -0.2303 -0.2303 -0.0568 -0.0568 0.3966 0.3966 0.4652 0.4652 0.6322 0.6322 0.7656 0.7656 1.3448 1.3448 1.4545 1.4545 1.6342 1.6342 1.7402 1.7402 2.1785 2.1785 2.4919 2.4919 2.6944 2.6944 2.9460 2.9460 3.1290 3.1290 3.2471 3.2471 3.3629 3.3629 3.5103 3.5103 3.7777 3.7777 3.9367 3.9367 4.0266 4.0266 4.1722 4.1722 6.4512 6.4512 6.6590 6.6590 6.8904 6.8904 6.9740 6.9740 7.2416 7.2416 7.4526 7.4526 7.6231 7.6231 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 0.0000 0.0000 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 = 0.4286-0.2370 0.1987 ( 9254 PWs) bands (ev): -9.2590 -9.2590 -9.2194 -9.2194 -8.8137 -8.8137 -8.7114 -8.7114 -7.7208 -7.7208 -7.5321 -7.5321 -7.5049 -7.5049 -7.4272 -7.4272 -5.5456 -5.5456 -5.3051 -5.3051 -5.0477 -5.0477 -4.8061 -4.8061 -0.4310 -0.4310 -0.3616 -0.3616 -0.2311 -0.2311 0.0194 0.0194 0.3865 0.3865 0.5401 0.5401 0.6189 0.6189 0.8002 0.8002 1.2895 1.2895 1.4245 1.4245 1.5013 1.5013 1.7080 1.7080 2.1638 2.1638 2.3853 2.3853 2.8007 2.8007 3.0021 3.0021 3.0691 3.0691 3.2641 3.2641 3.3834 3.3834 3.4725 3.4725 3.7962 3.7962 3.9203 3.9203 4.0273 4.0273 4.0961 4.0961 6.4369 6.4369 6.6940 6.6940 6.7973 6.7973 6.9664 6.9664 7.2959 7.2959 7.7120 7.7120 7.8208 7.8208 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 0.0000 0.0000 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 = 0.4286-0.2370 0.3419 ( 9238 PWs) bands (ev): -9.2550 -9.2550 -9.2358 -9.2358 -8.7806 -8.7806 -8.7303 -8.7303 -7.6600 -7.6600 -7.5561 -7.5561 -7.5026 -7.5026 -7.4755 -7.4755 -5.4845 -5.4845 -5.3671 -5.3671 -4.9865 -4.9865 -4.8674 -4.8674 -0.4537 -0.4537 -0.3757 -0.3757 -0.3246 -0.3246 -0.1868 -0.1868 0.4473 0.4473 0.5956 0.5956 0.8672 0.8672 0.9490 0.9490 1.3722 1.3722 1.4866 1.4866 1.7760 1.7760 1.8324 1.8324 2.3279 2.3279 2.3999 2.3999 2.5597 2.5597 2.6830 2.6830 2.8538 2.8538 3.0501 3.0501 3.3163 3.3163 3.4398 3.4398 3.6420 3.6420 3.7395 3.7395 3.8973 3.8973 4.0974 4.0974 6.7408 6.7408 7.0643 7.0643 7.1473 7.1473 7.3589 7.3589 7.4349 7.4349 7.6401 7.6401 7.9851 7.9851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1619 ev ! total energy = -298.79993923 Ry Harris-Foulkes estimate = -298.79993923 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 10.27528839 Ry hartree contribution = 26.37155274 Ry xc contribution = -134.50080101 Ry ewald contribution = -200.94597935 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AsSeI.save init_run : 3.07s CPU 3.19s WALL ( 1 calls) electrons : 100.28s CPU 101.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.73s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 85.99s CPU 86.82s WALL ( 11 calls) sum_band : 13.38s CPU 13.55s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.83s CPU 0.87s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.38s WALL ( 644 calls) cegterg : 81.35s CPU 82.21s WALL ( 308 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.70s WALL ( 308 calls) addusdens : 0.53s CPU 0.53s WALL ( 11 calls) Called by *egterg: h_psi : 55.99s CPU 56.59s WALL ( 1150 calls) s_psi : 4.96s CPU 4.83s WALL ( 1150 calls) g_psi : 0.14s CPU 0.14s WALL ( 814 calls) cdiaghg : 12.54s CPU 12.45s WALL ( 1094 calls) cegterg:over : 3.65s CPU 3.58s WALL ( 814 calls) cegterg:upda : 2.50s CPU 2.77s WALL ( 814 calls) cegterg:last : 0.98s CPU 1.14s WALL ( 308 calls) cdiaghg:chol : 0.67s CPU 0.74s WALL ( 1094 calls) cdiaghg:inve : 0.45s CPU 0.49s WALL ( 1094 calls) cdiaghg:para : 0.84s CPU 0.92s WALL ( 2188 calls) Called by h_psi: h_psi:vloc : 46.27s CPU 47.00s WALL ( 1150 calls) h_psi:vnl : 9.46s CPU 9.33s WALL ( 1150 calls) add_vuspsi : 4.50s CPU 4.79s WALL ( 1150 calls) General routines calbec : 6.66s CPU 6.21s WALL ( 1458 calls) fft : 0.09s CPU 0.10s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 51.84s CPU 52.65s WALL ( 338984 calls) interpolate : 0.06s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 18.80s CPU 19.11s WALL ( 339407 calls) PWSCF : 1m48.32s CPU 1m51.10s WALL This run was terminated on: 11:15: 0 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=