Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 2: 8 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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 179 75 21 9527 2593 379 Max 180 76 22 9531 2610 383 Sum 6457 2713 757 343021 93585 13731 bravais-lattice index = 14 lattice parameter (alat) = 14.3278 a.u. unit-cell volume = 2079.8149 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 457.0000 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)= 14.327813 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 O 6.00 15.99940 O( 1.00) Sn 14.00 118.71000 Sn( 1.00) Bi 15.00 208.98040 Bi( 1.00) 12 Sym. Ops., with inversion, found (10 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 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 343021 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 93585 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.45 Mb ( 670, 240) NL pseudopotentials 2.39 Mb ( 335, 468) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9528) G-vector shells 0.01 Mb ( 1486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.81 Mb ( 670, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 3.43 Mb ( 468, 2, 240) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 199.99218, renormalised to 200.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 27.7 secs total energy = -1719.97828707 Ry Harris-Foulkes estimate = -1726.40761949 Ry estimated scf accuracy < 8.36078567 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.5 total cpu time spent up to now is 58.5 secs total energy = -1721.20811555 Ry Harris-Foulkes estimate = -1728.81780670 Ry estimated scf accuracy < 17.94324662 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.5 total cpu time spent up to now is 83.5 secs total energy = -1724.54050071 Ry Harris-Foulkes estimate = -1724.64726684 Ry estimated scf accuracy < 0.29039122 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 5.7 total cpu time spent up to now is 112.6 secs total energy = -1724.67485356 Ry Harris-Foulkes estimate = -1724.70183833 Ry estimated scf accuracy < 0.06483391 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 5.1 total cpu time spent up to now is 137.3 secs total energy = -1724.68271378 Ry Harris-Foulkes estimate = -1724.69600739 Ry estimated scf accuracy < 0.03327593 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 3.9 total cpu time spent up to now is 157.0 secs total energy = -1724.68825268 Ry Harris-Foulkes estimate = -1724.69120060 Ry estimated scf accuracy < 0.00701116 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 4.0 total cpu time spent up to now is 176.2 secs total energy = -1724.68934620 Ry Harris-Foulkes estimate = -1724.68945957 Ry estimated scf accuracy < 0.00022568 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 4.0 total cpu time spent up to now is 202.5 secs total energy = -1724.68956039 Ry Harris-Foulkes estimate = -1724.68957775 Ry estimated scf accuracy < 0.00004073 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 221.0 secs total energy = -1724.68956917 Ry Harris-Foulkes estimate = -1724.68956941 Ry estimated scf accuracy < 0.00000103 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-10, avg # of iterations = 4.0 total cpu time spent up to now is 250.8 secs total energy = -1724.68956991 Ry Harris-Foulkes estimate = -1724.68957050 Ry estimated scf accuracy < 0.00000197 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-10, avg # of iterations = 2.8 total cpu time spent up to now is 267.9 secs total energy = -1724.68957000 Ry Harris-Foulkes estimate = -1724.68957010 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 3.0 total cpu time spent up to now is 289.5 secs total energy = -1724.68957010 Ry Harris-Foulkes estimate = -1724.68957011 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.8 total cpu time spent up to now is 306.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11647 PWs) bands (ev): -14.1180 -14.1180 -14.0555 -14.0555 -14.0555 -14.0555 -14.0528 -14.0528 -14.0528 -14.0528 -14.0439 -14.0439 -14.0439 -14.0439 -14.0257 -14.0257 -11.3652 -11.3652 -11.3312 -11.3312 -11.3312 -11.3312 -11.2443 -11.2443 -11.1936 -11.1936 -11.1936 -11.1936 -11.1029 -11.1029 -11.0840 -11.0840 -11.0840 -11.0840 -11.0459 -11.0459 -11.0459 -11.0459 -11.0451 -11.0451 -11.0251 -11.0251 -11.0251 -11.0251 -11.0046 -11.0046 -10.9920 -10.9920 -10.9920 -10.9920 -10.8617 -10.8617 -10.8608 -10.8608 -10.8608 -10.8608 -10.1630 -10.1630 -10.1630 -10.1630 -10.1225 -10.1225 -10.0921 -10.0921 -10.0920 -10.0920 -9.9029 -9.9029 -9.8558 -9.8558 -9.8557 -9.8557 -9.7758 -9.7758 -9.7589 -9.7589 -9.7375 -9.7375 -9.7374 -9.7374 -8.8537 -8.8537 -7.9103 -7.9103 -7.4596 -7.4596 -7.4596 -7.4596 -7.3570 -7.3570 -7.3399 -7.3399 -7.3399 -7.3399 -7.3331 -7.3331 -7.0399 -7.0399 -6.6464 -6.6464 -6.6328 -6.6328 -6.6328 -6.6328 -5.4250 -5.4250 -5.4250 -5.4250 -0.0072 -0.0072 -0.0072 -0.0072 -0.0047 -0.0047 1.1170 1.1170 3.1105 3.1105 3.1105 3.1105 3.1236 3.1236 4.4952 4.4952 4.4952 4.4952 4.5978 4.5978 4.7529 4.7529 4.7529 4.7529 4.7867 4.7867 5.5598 5.5598 5.8277 5.8277 5.9702 5.9702 5.9702 5.9702 6.3793 6.3793 6.8950 6.8950 6.8950 6.8950 7.1475 7.1475 7.3788 7.3788 7.4038 7.4038 7.4038 7.4038 7.4327 7.4327 7.4327 7.4327 7.4428 7.4428 7.4428 7.4428 7.4554 7.4554 7.9277 7.9277 8.1844 8.1844 8.1844 8.1844 8.2615 8.2615 8.2615 8.2615 8.2800 8.2800 8.2801 8.2801 8.2828 8.2828 8.3096 8.3096 8.3096 8.3096 8.3126 8.3126 8.8642 8.8642 8.8642 8.8642 8.8792 8.8792 9.1378 9.1378 9.1378 9.1378 9.1557 9.1557 11.5569 11.5569 11.9423 11.9423 12.7953 12.7953 12.7953 12.7953 12.8361 12.8361 13.9344 13.9344 13.9344 13.9344 14.1864 14.1864 15.2343 15.2343 15.2343 15.2343 16.0038 16.0038 16.0039 16.0039 16.0144 16.0144 16.3141 16.3141 16.5314 16.5314 16.5314 16.5314 17.1733 17.1733 18.3876 18.3876 18.3876 18.3876 18.4111 18.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 11684 PWs) bands (ev): -14.1097 -14.1097 -14.0564 -14.0564 -14.0545 -14.0545 -14.0537 -14.0537 -14.0520 -14.0520 -14.0452 -14.0452 -14.0444 -14.0444 -14.0298 -14.0298 -11.3391 -11.3391 -11.3077 -11.3077 -11.2903 -11.2903 -11.2157 -11.2157 -11.1812 -11.1812 -11.1695 -11.1695 -11.1112 -11.1112 -11.0883 -11.0883 -11.0783 -11.0783 -11.0540 -11.0540 -11.0496 -11.0496 -11.0487 -11.0487 -11.0342 -11.0342 -11.0319 -11.0319 -11.0192 -11.0192 -11.0064 -11.0064 -10.9954 -10.9954 -10.9026 -10.9026 -10.9014 -10.9014 -10.8622 -10.8622 -10.1624 -10.1624 -10.1531 -10.1531 -10.1170 -10.1170 -10.0911 -10.0911 -10.0783 -10.0783 -9.9556 -9.9556 -9.9187 -9.9187 -9.8651 -9.8651 -9.7732 -9.7732 -9.7585 -9.7585 -9.7421 -9.7421 -9.7384 -9.7384 -8.7373 -8.7373 -7.9016 -7.9016 -7.7493 -7.7493 -7.4255 -7.4255 -7.4154 -7.4154 -7.3634 -7.3634 -7.3057 -7.3057 -7.2985 -7.2985 -7.1061 -7.1061 -6.5290 -6.5290 -6.5253 -6.5253 -6.2471 -6.2471 -5.5783 -5.5783 -5.5753 -5.5753 0.0351 0.0351 0.0366 0.0366 0.1033 0.1033 1.0048 1.0048 2.8446 2.8446 2.8495 2.8495 3.0646 3.0646 4.6307 4.6307 4.6828 4.6828 4.7399 4.7399 4.9271 4.9271 5.0239 5.0239 5.0427 5.0427 5.5276 5.5276 5.7336 5.7336 5.8871 5.8871 5.9635 5.9635 6.1677 6.1677 6.7462 6.7462 6.7707 6.7707 6.8820 6.8820 7.0424 7.0424 7.1027 7.1027 7.2818 7.2818 7.3702 7.3702 7.4646 7.4646 7.4946 7.4946 7.5429 7.5429 7.5953 7.5953 7.7712 7.7712 7.9163 7.9163 8.0797 8.0797 8.2651 8.2651 8.2837 8.2837 8.4572 8.4572 8.4660 8.4660 8.5206 8.5206 8.6500 8.6500 8.6787 8.6787 8.6835 8.6835 8.7652 8.7652 8.8361 8.8361 8.8401 8.8401 9.0499 9.0499 9.0575 9.0575 9.0745 9.0745 11.8585 11.8585 12.0322 12.0322 12.7104 12.7104 12.7635 12.7635 13.1690 13.1690 14.0244 14.0244 14.1110 14.1110 14.1816 14.1816 15.0410 15.0410 15.1286 15.1286 15.5265 15.5265 15.8756 15.8756 15.9190 15.9190 15.9779 15.9779 16.4787 16.4787 16.5564 16.5564 17.1207 17.1207 18.2606 18.2606 18.4697 18.4698 18.5520 18.5523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 11708 PWs) bands (ev): -14.0988 -14.0988 -14.0609 -14.0609 -14.0540 -14.0540 -14.0539 -14.0539 -14.0496 -14.0496 -14.0477 -14.0477 -14.0451 -14.0451 -14.0334 -14.0334 -11.3017 -11.3017 -11.2854 -11.2854 -11.2328 -11.2328 -11.1834 -11.1834 -11.1764 -11.1764 -11.1456 -11.1456 -11.1095 -11.1095 -11.0935 -11.0935 -11.0738 -11.0738 -11.0652 -11.0652 -11.0588 -11.0588 -11.0530 -11.0530 -11.0475 -11.0475 -11.0424 -11.0424 -11.0242 -11.0242 -10.9953 -10.9953 -10.9820 -10.9820 -10.9808 -10.9808 -10.9720 -10.9720 -10.8631 -10.8631 -10.1619 -10.1619 -10.1411 -10.1411 -10.0977 -10.0977 -10.0899 -10.0899 -10.0348 -10.0348 -10.0294 -10.0294 -10.0083 -10.0083 -9.8670 -9.8670 -9.7703 -9.7703 -9.7544 -9.7544 -9.7503 -9.7503 -9.7390 -9.7390 -8.4232 -8.4232 -8.3241 -8.3241 -7.7858 -7.7858 -7.4468 -7.4468 -7.4073 -7.4073 -7.3911 -7.3911 -7.2696 -7.2696 -7.2536 -7.2536 -7.0761 -7.0761 -6.3379 -6.3379 -6.3315 -6.3315 -6.0163 -6.0163 -5.8065 -5.8065 -5.7956 -5.7956 0.0807 0.0807 0.0821 0.0821 0.2454 0.2454 0.8581 0.8581 2.6321 2.6321 2.6433 2.6433 3.0579 3.0579 4.7986 4.7986 4.8080 4.8080 4.9774 4.9774 5.0490 5.0490 5.1791 5.1791 5.2054 5.2054 5.3325 5.3325 5.4388 5.4388 5.9418 5.9418 5.9626 5.9626 6.3319 6.3319 6.5495 6.5495 6.5500 6.5500 6.8264 6.8264 7.0069 7.0069 7.0906 7.0906 7.1585 7.1585 7.1712 7.1712 7.3588 7.3588 7.5041 7.5041 7.6817 7.6817 7.7996 7.7996 7.8546 7.8546 7.8881 7.8881 8.0104 8.0104 8.0169 8.0169 8.0317 8.0317 8.4821 8.4821 8.5045 8.5045 8.5644 8.5644 8.5737 8.5737 8.7071 8.7071 8.8558 8.8558 8.8656 8.8656 8.9003 8.9003 8.9346 8.9346 8.9391 8.9391 9.2449 9.2449 9.2514 9.2514 11.8836 11.8836 12.4168 12.4168 12.7137 12.7137 12.7194 12.7194 13.4170 13.4170 14.1754 14.1754 14.4541 14.4541 14.5285 14.5285 14.6883 14.6883 14.7135 14.7135 15.2211 15.2211 15.2498 15.2498 15.7746 15.7746 15.8735 15.8735 16.5558 16.5558 16.5824 16.5824 17.0410 17.0410 18.1948 18.1949 18.4076 18.4076 18.5684 18.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 11684 PWs) bands (ev): -14.1097 -14.1097 -14.0565 -14.0565 -14.0545 -14.0545 -14.0537 -14.0537 -14.0520 -14.0520 -14.0452 -14.0452 -14.0444 -14.0444 -14.0298 -14.0298 -11.3391 -11.3391 -11.3076 -11.3076 -11.2903 -11.2903 -11.2157 -11.2157 -11.1813 -11.1813 -11.1695 -11.1695 -11.1112 -11.1112 -11.0883 -11.0883 -11.0783 -11.0783 -11.0539 -11.0539 -11.0496 -11.0496 -11.0487 -11.0487 -11.0342 -11.0342 -11.0319 -11.0319 -11.0192 -11.0192 -11.0065 -11.0065 -10.9954 -10.9954 -10.9026 -10.9026 -10.9014 -10.9014 -10.8621 -10.8621 -10.1623 -10.1623 -10.1531 -10.1531 -10.1171 -10.1171 -10.0910 -10.0910 -10.0783 -10.0783 -9.9556 -9.9556 -9.9187 -9.9187 -9.8651 -9.8651 -9.7732 -9.7732 -9.7586 -9.7586 -9.7421 -9.7421 -9.7383 -9.7383 -8.7373 -8.7373 -7.9016 -7.9016 -7.7493 -7.7493 -7.4255 -7.4255 -7.4154 -7.4154 -7.3634 -7.3634 -7.3057 -7.3057 -7.2985 -7.2985 -7.1061 -7.1061 -6.5290 -6.5290 -6.5253 -6.5253 -6.2472 -6.2472 -5.5783 -5.5783 -5.5753 -5.5753 0.0351 0.0351 0.0366 0.0366 0.1033 0.1033 1.0048 1.0048 2.8446 2.8446 2.8495 2.8495 3.0645 3.0645 4.6307 4.6307 4.6828 4.6828 4.7399 4.7399 4.9271 4.9271 5.0239 5.0239 5.0427 5.0427 5.5276 5.5276 5.7336 5.7336 5.8871 5.8871 5.9635 5.9635 6.1677 6.1677 6.7462 6.7462 6.7706 6.7706 6.8820 6.8820 7.0424 7.0424 7.1027 7.1027 7.2818 7.2818 7.3702 7.3702 7.4646 7.4646 7.4947 7.4947 7.5429 7.5429 7.5953 7.5953 7.7712 7.7712 7.9163 7.9163 8.0797 8.0797 8.2651 8.2651 8.2838 8.2838 8.4572 8.4572 8.4660 8.4660 8.5206 8.5206 8.6500 8.6500 8.6787 8.6787 8.6835 8.6835 8.7652 8.7652 8.8361 8.8361 8.8401 8.8401 9.0499 9.0499 9.0575 9.0575 9.0745 9.0745 11.8585 11.8585 12.0322 12.0322 12.7104 12.7104 12.7635 12.7635 13.1690 13.1690 14.0244 14.0244 14.1110 14.1110 14.1816 14.1816 15.0410 15.0410 15.1286 15.1286 15.5265 15.5265 15.8756 15.8756 15.9190 15.9190 15.9779 15.9779 16.4787 16.4787 16.5564 16.5564 17.1207 17.1207 18.2606 18.2606 18.4698 18.4698 18.5523 18.5524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 11650 PWs) bands (ev): -14.1063 -14.1063 -14.0598 -14.0598 -14.0534 -14.0534 -14.0530 -14.0530 -14.0511 -14.0511 -14.0453 -14.0453 -14.0444 -14.0444 -14.0317 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5.5785 5.9086 5.9086 6.0712 6.0712 6.1356 6.1356 6.4503 6.4503 6.7126 6.7126 6.8517 6.8517 6.9513 6.9513 7.1166 7.1166 7.1515 7.1515 7.2451 7.2451 7.2806 7.2806 7.5664 7.5664 7.5726 7.5726 7.6374 7.6374 7.9355 7.9355 8.0172 8.0172 8.0530 8.0530 8.3997 8.3997 8.4080 8.4080 8.4433 8.4433 8.4533 8.4533 8.4745 8.4745 8.6492 8.6492 8.6843 8.6843 8.7063 8.7063 8.7089 8.7089 8.7732 8.7732 9.0274 9.0274 9.0450 9.0450 9.1165 9.1165 9.1234 9.1234 11.8709 11.8709 12.0068 12.0068 12.6429 12.6429 12.7886 12.7886 13.3147 13.3147 14.0222 14.0222 14.1456 14.1456 14.2364 14.2364 15.0019 15.0019 15.0511 15.0511 15.5873 15.5873 15.7556 15.7556 15.7851 15.7851 15.8924 15.8924 16.4465 16.4465 16.5227 16.5227 17.1024 17.1024 18.3141 18.3141 18.3714 18.3716 18.4326 18.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 11695 PWs) bands (ev): -14.0932 -14.0932 -14.0676 -14.0676 -14.0533 -14.0533 -14.0510 -14.0510 -14.0495 -14.0495 -14.0467 -14.0467 -14.0453 -14.0453 -14.0362 -14.0362 -11.2840 -11.2840 -11.2528 -11.2528 -11.2143 -11.2143 -11.1961 -11.1961 -11.1597 -11.1597 -11.1467 -11.1467 -11.1263 -11.1263 -11.0869 -11.0869 -11.0771 -11.0771 -11.0739 -11.0739 -11.0685 -11.0685 -11.0576 -11.0576 -11.0508 -11.0508 -11.0501 -11.0501 -11.0281 -11.0281 -11.0158 -11.0158 -10.9970 -10.9970 -10.9721 -10.9721 -10.9349 -10.9349 -10.8930 -10.8930 -10.1557 -10.1557 -10.1405 -10.1405 -10.1086 -10.1086 -10.0751 -10.0751 -10.0560 -10.0560 -10.0244 -10.0244 -9.9818 -9.9818 -9.9180 -9.9180 -9.7682 -9.7682 -9.7572 -9.7572 -9.7479 -9.7479 -9.7414 -9.7414 -8.4361 -8.4361 -8.0998 -8.0998 -7.9434 -7.9434 -7.7052 -7.7052 -7.5325 -7.5325 -7.4355 -7.4355 -7.2108 -7.2108 -6.9254 -6.9254 -6.8991 -6.8991 -6.4722 -6.4722 -6.3378 -6.3378 -5.9614 -5.9614 -5.9440 -5.9440 -5.7225 -5.7225 0.0361 0.0361 0.0550 0.0550 0.4083 0.4083 0.7858 0.7858 2.4563 2.4563 2.4626 2.4626 3.4619 3.4619 4.6279 4.6279 4.8095 4.8095 4.9811 4.9811 5.0712 5.0712 5.2904 5.2904 5.3652 5.3652 5.4912 5.4912 5.5503 5.5503 5.7538 5.7538 6.0842 6.0842 6.1546 6.1546 6.3863 6.3863 6.5318 6.5318 6.6619 6.6619 6.7667 6.7667 7.0092 7.0092 7.1003 7.1003 7.2237 7.2237 7.2291 7.2291 7.4689 7.4689 7.6146 7.6146 7.7674 7.7674 7.8548 7.8548 7.9113 7.9113 7.9635 7.9635 8.2390 8.2390 8.3494 8.3494 8.5388 8.5388 8.5475 8.5475 8.6149 8.6149 8.6771 8.6771 8.6962 8.6962 8.8180 8.8180 8.8287 8.8287 8.8689 8.8689 8.9902 8.9902 9.0147 9.0147 9.2730 9.2730 9.2851 9.2851 11.9502 11.9502 12.2387 12.2387 12.6831 12.6831 12.7881 12.7881 13.5415 13.5415 14.1045 14.1045 14.4124 14.4124 14.5419 14.5419 14.6923 14.6923 14.9819 14.9819 15.1279 15.1279 15.3027 15.3027 15.5129 15.5129 15.6722 15.6722 16.4271 16.4271 16.5122 16.5122 17.2360 17.2360 17.9323 17.9323 18.2635 18.2635 18.5641 18.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 11674 PWs) bands (ev): -14.0986 -14.0986 -14.0631 -14.0631 -14.0538 -14.0538 -14.0514 -14.0514 -14.0508 -14.0508 -14.0466 -14.0466 -14.0450 -14.0450 -14.0342 -14.0342 -11.3023 -11.3023 -11.2683 -11.2683 -11.2437 -11.2437 -11.1905 -11.1905 -11.1648 -11.1648 -11.1451 -11.1451 -11.1305 -11.1305 -11.0875 -11.0875 -11.0761 -11.0761 -11.0683 -11.0683 -11.0606 -11.0606 -11.0548 -11.0548 -11.0465 -11.0465 -11.0392 -11.0392 -11.0316 -11.0316 -11.0120 -11.0120 -10.9931 -10.9931 -10.9735 -10.9735 -10.9098 -10.9098 -10.8879 -10.8879 -10.1582 -10.1582 -10.1422 -10.1422 -10.1122 -10.1122 -10.0863 -10.0863 -10.0525 -10.0525 -10.0227 -10.0227 -9.9496 -9.9496 -9.9072 -9.9072 -9.7699 -9.7699 -9.7571 -9.7571 -9.7469 -9.7469 -9.7403 -9.7403 -8.5412 -8.5412 -7.9638 -7.9638 -7.9355 -7.9355 -7.7192 -7.7192 -7.5236 -7.5236 -7.3347 -7.3347 -7.2931 -7.2931 -7.0111 -7.0111 -6.8286 -6.8286 -6.5401 -6.5401 -6.4747 -6.4747 -5.9753 -5.9753 -5.8008 -5.8008 -5.7183 -5.7183 0.0207 0.0207 0.0812 0.0812 0.3041 0.3041 0.8527 0.8527 2.5490 2.5490 2.5927 2.5927 3.2529 3.2529 4.7531 4.7531 4.8355 4.8355 4.9280 4.9280 5.0293 5.0293 5.2124 5.2124 5.2593 5.2593 5.3804 5.3804 5.5274 5.5274 5.7826 5.7826 5.9683 5.9683 6.3845 6.3845 6.4261 6.4261 6.6043 6.6043 6.7486 6.7486 6.8426 6.8426 7.0539 7.0539 7.1881 7.1881 7.2100 7.2100 7.3279 7.3279 7.5240 7.5240 7.6414 7.6414 7.6781 7.6781 7.8045 7.8045 7.8394 7.8394 8.1009 8.1009 8.1918 8.1918 8.2950 8.2950 8.4995 8.4995 8.5867 8.5867 8.6016 8.6016 8.6410 8.6410 8.6829 8.6829 8.7650 8.7650 8.8210 8.8210 8.8545 8.8545 8.8645 8.8645 9.0363 9.0363 9.2199 9.2199 9.2262 9.2262 11.9660 11.9660 12.3008 12.3008 12.6197 12.6197 12.8038 12.8038 13.3937 13.3937 14.1372 14.1372 14.2543 14.2543 14.4139 14.4139 14.7548 14.7548 15.0371 15.0371 15.2782 15.2782 15.4697 15.4697 15.5927 15.5927 15.7687 15.7687 16.3932 16.3932 16.5447 16.5447 17.2171 17.2171 18.1467 18.1467 18.3378 18.3379 18.5585 18.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 11708 PWs) bands (ev): -14.0988 -14.0988 -14.0609 -14.0609 -14.0540 -14.0540 -14.0539 -14.0539 -14.0497 -14.0497 -14.0477 -14.0477 -14.0451 -14.0451 -14.0334 -14.0334 -11.3017 -11.3017 -11.2854 -11.2854 -11.2327 -11.2327 -11.1834 -11.1834 -11.1765 -11.1765 -11.1457 -11.1457 -11.1094 -11.1094 -11.0935 -11.0935 -11.0738 -11.0738 -11.0652 -11.0652 -11.0588 -11.0588 -11.0530 -11.0530 -11.0475 -11.0475 -11.0424 -11.0424 -11.0242 -11.0242 -10.9954 -10.9954 -10.9819 -10.9819 -10.9808 -10.9808 -10.9721 -10.9721 -10.8630 -10.8630 -10.1618 -10.1618 -10.1410 -10.1410 -10.0978 -10.0978 -10.0898 -10.0898 -10.0349 -10.0349 -10.0293 -10.0293 -10.0083 -10.0083 -9.8670 -9.8670 -9.7702 -9.7702 -9.7546 -9.7546 -9.7502 -9.7502 -9.7389 -9.7389 -8.4232 -8.4232 -8.3241 -8.3241 -7.7858 -7.7858 -7.4468 -7.4468 -7.4073 -7.4073 -7.3910 -7.3910 -7.2696 -7.2696 -7.2537 -7.2537 -7.0761 -7.0761 -6.3380 -6.3380 -6.3315 -6.3315 -6.0163 -6.0163 -5.8064 -5.8064 -5.7956 -5.7956 0.0807 0.0807 0.0821 0.0821 0.2453 0.2453 0.8581 0.8581 2.6321 2.6321 2.6434 2.6434 3.0579 3.0579 4.7986 4.7986 4.8081 4.8081 4.9774 4.9774 5.0490 5.0490 5.1791 5.1791 5.2054 5.2054 5.3325 5.3325 5.4388 5.4388 5.9418 5.9418 5.9626 5.9626 6.3319 6.3319 6.5495 6.5495 6.5500 6.5500 6.8264 6.8264 7.0069 7.0069 7.0906 7.0906 7.1585 7.1585 7.1712 7.1712 7.3588 7.3588 7.5041 7.5041 7.6817 7.6817 7.7996 7.7996 7.8546 7.8546 7.8881 7.8881 8.0104 8.0104 8.0169 8.0169 8.0317 8.0317 8.4822 8.4822 8.5045 8.5045 8.5643 8.5643 8.5737 8.5737 8.7071 8.7071 8.8558 8.8558 8.8656 8.8656 8.9004 8.9004 8.9345 8.9345 8.9391 8.9391 9.2449 9.2449 9.2515 9.2515 11.8836 11.8836 12.4168 12.4168 12.7137 12.7137 12.7194 12.7194 13.4170 13.4170 14.1754 14.1754 14.4541 14.4541 14.5285 14.5285 14.6883 14.6883 14.7134 14.7134 15.2211 15.2211 15.2498 15.2498 15.7746 15.7746 15.8735 15.8735 16.5558 16.5558 16.5824 16.5824 17.0410 17.0410 18.1949 18.1949 18.4076 18.4076 18.5685 18.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 11695 PWs) bands (ev): -14.0932 -14.0932 -14.0676 -14.0676 -14.0533 -14.0533 -14.0510 -14.0510 -14.0495 -14.0495 -14.0467 -14.0467 -14.0453 -14.0453 -14.0361 -14.0361 -11.2840 -11.2840 -11.2528 -11.2528 -11.2143 -11.2143 -11.1960 -11.1960 -11.1598 -11.1598 -11.1467 -11.1467 -11.1263 -11.1263 -11.0869 -11.0869 -11.0771 -11.0771 -11.0739 -11.0739 -11.0685 -11.0685 -11.0576 -11.0576 -11.0508 -11.0508 -11.0501 -11.0501 -11.0281 -11.0281 -11.0158 -11.0158 -10.9970 -10.9970 -10.9721 -10.9721 -10.9349 -10.9349 -10.8929 -10.8929 -10.1556 -10.1556 -10.1405 -10.1405 -10.1086 -10.1086 -10.0751 -10.0751 -10.0561 -10.0561 -10.0244 -10.0244 -9.9818 -9.9818 -9.9180 -9.9180 -9.7681 -9.7681 -9.7573 -9.7573 -9.7480 -9.7480 -9.7413 -9.7413 -8.4361 -8.4361 -8.0998 -8.0998 -7.9434 -7.9434 -7.7052 -7.7052 -7.5325 -7.5325 -7.4355 -7.4355 -7.2108 -7.2108 -6.9254 -6.9254 -6.8991 -6.8991 -6.4722 -6.4722 -6.3379 -6.3379 -5.9614 -5.9614 -5.9440 -5.9440 -5.7225 -5.7225 0.0361 0.0361 0.0550 0.0550 0.4082 0.4082 0.7858 0.7858 2.4563 2.4563 2.4626 2.4626 3.4618 3.4618 4.6279 4.6279 4.8095 4.8095 4.9811 4.9811 5.0712 5.0712 5.2904 5.2904 5.3652 5.3652 5.4912 5.4912 5.5503 5.5503 5.7538 5.7538 6.0842 6.0842 6.1546 6.1546 6.3863 6.3863 6.5318 6.5318 6.6619 6.6619 6.7667 6.7667 7.0092 7.0092 7.1003 7.1003 7.2237 7.2237 7.2291 7.2291 7.4689 7.4689 7.6146 7.6146 7.7674 7.7674 7.8548 7.8548 7.9113 7.9113 7.9635 7.9635 8.2390 8.2390 8.3494 8.3494 8.5388 8.5388 8.5475 8.5475 8.6149 8.6149 8.6771 8.6771 8.6962 8.6962 8.8180 8.8180 8.8287 8.8287 8.8689 8.8689 8.9902 8.9902 9.0147 9.0147 9.2730 9.2730 9.2851 9.2851 11.9502 11.9502 12.2387 12.2387 12.6831 12.6831 12.7881 12.7881 13.5415 13.5415 14.1045 14.1045 14.4124 14.4124 14.5419 14.5419 14.6923 14.6923 14.9819 14.9819 15.1279 15.1279 15.3027 15.3027 15.5129 15.5129 15.6722 15.6722 16.4271 16.4271 16.5122 16.5122 17.2360 17.2360 17.9323 17.9323 18.2635 18.2635 18.5641 18.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 11702 PWs) bands (ev): -14.0803 -14.0803 -14.0803 -14.0803 -14.0518 -14.0518 -14.0518 -14.0518 -14.0470 -14.0470 -14.0470 -14.0470 -14.0418 -14.0418 -14.0418 -14.0418 -11.2413 -11.2413 -11.2413 -11.2413 -11.2040 -11.2040 -11.2040 -11.2040 -11.1348 -11.1348 -11.1348 -11.1348 -11.1273 -11.1273 -11.1273 -11.1273 -11.0793 -11.0793 -11.0793 -11.0793 -11.0671 -11.0671 -11.0671 -11.0671 -11.0539 -11.0539 -11.0539 -11.0539 -11.0069 -11.0069 -11.0068 -11.0068 -11.0050 -11.0050 -11.0049 -11.0049 -10.9230 -10.9230 -10.9230 -10.9230 -10.1482 -10.1482 -10.1481 -10.1481 -10.0782 -10.0782 -10.0782 -10.0782 -10.0529 -10.0529 -10.0529 -10.0529 -9.9656 -9.9656 -9.9655 -9.9655 -9.7627 -9.7627 -9.7626 -9.7626 -9.7450 -9.7450 -9.7449 -9.7449 -8.2879 -8.2879 -8.2879 -8.2879 -7.7291 -7.7291 -7.7291 -7.7291 -7.5784 -7.5784 -7.5784 -7.5784 -7.1911 -7.1911 -7.1911 -7.1911 -6.4423 -6.4423 -6.4423 -6.4423 -6.2549 -6.2549 -6.2549 -6.2549 -5.8100 -5.8100 -5.8100 -5.8100 0.0276 0.0276 0.0276 0.0276 0.6291 0.6291 0.6291 0.6291 2.3227 2.3227 2.3228 2.3228 4.1653 4.1653 4.1654 4.1654 4.7996 4.7996 4.7996 4.7996 5.1934 5.1934 5.1934 5.1934 5.5312 5.5312 5.5312 5.5312 5.8497 5.8497 5.8497 5.8497 6.1385 6.1385 6.1385 6.1385 6.4280 6.4280 6.4280 6.4280 6.6054 6.6054 6.6054 6.6054 6.8847 6.8847 6.8847 6.8847 6.9676 6.9676 6.9676 6.9676 7.4323 7.4323 7.4323 7.4323 7.9022 7.9022 7.9022 7.9022 7.9278 7.9278 7.9278 7.9278 8.5743 8.5743 8.5743 8.5743 8.5879 8.5879 8.5879 8.5879 8.6092 8.6092 8.6092 8.6092 8.7921 8.7921 8.7921 8.7921 8.9126 8.9126 8.9126 8.9126 9.0427 9.0427 9.0427 9.0427 9.3270 9.3270 9.3270 9.3270 11.8922 11.8922 11.8922 11.8922 12.8264 12.8264 12.8264 12.8264 13.8758 13.8758 13.8758 13.8758 14.6387 14.6387 14.6387 14.6387 14.9131 14.9131 14.9131 14.9131 14.9336 14.9336 14.9336 14.9336 15.5371 15.5371 15.5371 15.5371 16.4731 16.4731 16.4731 16.4731 17.3805 17.3805 17.3805 17.3805 18.4371 18.4371 18.4371 18.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 11695 PWs) bands (ev): -14.0932 -14.0932 -14.0676 -14.0676 -14.0533 -14.0533 -14.0510 -14.0510 -14.0495 -14.0495 -14.0467 -14.0467 -14.0453 -14.0453 -14.0361 -14.0361 -11.2840 -11.2840 -11.2528 -11.2528 -11.2143 -11.2143 -11.1961 -11.1961 -11.1598 -11.1598 -11.1467 -11.1467 -11.1263 -11.1263 -11.0869 -11.0869 -11.0771 -11.0771 -11.0739 -11.0739 -11.0685 -11.0685 -11.0576 -11.0576 -11.0508 -11.0508 -11.0501 -11.0501 -11.0281 -11.0281 -11.0158 -11.0158 -10.9970 -10.9970 -10.9721 -10.9721 -10.9350 -10.9350 -10.8929 -10.8929 -10.1556 -10.1556 -10.1405 -10.1405 -10.1087 -10.1087 -10.0750 -10.0750 -10.0561 -10.0561 -10.0244 -10.0244 -9.9819 -9.9819 -9.9180 -9.9180 -9.7681 -9.7681 -9.7573 -9.7573 -9.7480 -9.7480 -9.7413 -9.7413 -8.4361 -8.4361 -8.0998 -8.0998 -7.9434 -7.9434 -7.7052 -7.7052 -7.5325 -7.5325 -7.4355 -7.4355 -7.2108 -7.2108 -6.9254 -6.9254 -6.8991 -6.8991 -6.4722 -6.4722 -6.3379 -6.3379 -5.9614 -5.9614 -5.9440 -5.9440 -5.7225 -5.7225 0.0361 0.0361 0.0550 0.0550 0.4082 0.4082 0.7858 0.7858 2.4563 2.4563 2.4626 2.4626 3.4618 3.4618 4.6279 4.6279 4.8095 4.8095 4.9811 4.9811 5.0712 5.0712 5.2904 5.2904 5.3652 5.3652 5.4912 5.4912 5.5503 5.5503 5.7538 5.7538 6.0842 6.0842 6.1546 6.1546 6.3863 6.3863 6.5318 6.5318 6.6619 6.6619 6.7667 6.7667 7.0092 7.0092 7.1003 7.1003 7.2237 7.2237 7.2291 7.2291 7.4689 7.4689 7.6146 7.6146 7.7674 7.7674 7.8548 7.8548 7.9113 7.9113 7.9634 7.9634 8.2390 8.2390 8.3494 8.3494 8.5388 8.5388 8.5475 8.5475 8.6149 8.6149 8.6771 8.6771 8.6962 8.6962 8.8180 8.8180 8.8287 8.8287 8.8689 8.8689 8.9902 8.9902 9.0147 9.0147 9.2730 9.2730 9.2851 9.2851 11.9502 11.9502 12.2387 12.2387 12.6831 12.6831 12.7881 12.7881 13.5415 13.5415 14.1045 14.1045 14.4124 14.4124 14.5419 14.5419 14.6923 14.6923 14.9819 14.9819 15.1279 15.1279 15.3027 15.3027 15.5129 15.5129 15.6722 15.6722 16.4271 16.4271 16.5122 16.5122 17.2360 17.2360 17.9323 17.9323 18.2635 18.2635 18.5641 18.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 11674 PWs) bands (ev): -14.0986 -14.0986 -14.0631 -14.0631 -14.0538 -14.0538 -14.0514 -14.0514 -14.0508 -14.0508 -14.0466 -14.0466 -14.0449 -14.0449 -14.0342 -14.0342 -11.3023 -11.3023 -11.2683 -11.2683 -11.2436 -11.2436 -11.1905 -11.1905 -11.1648 -11.1648 -11.1451 -11.1451 -11.1305 -11.1305 -11.0875 -11.0875 -11.0761 -11.0761 -11.0682 -11.0682 -11.0606 -11.0606 -11.0548 -11.0548 -11.0465 -11.0465 -11.0392 -11.0392 -11.0316 -11.0316 -11.0120 -11.0120 -10.9931 -10.9931 -10.9736 -10.9736 -10.9099 -10.9099 -10.8878 -10.8878 -10.1582 -10.1582 -10.1422 -10.1422 -10.1122 -10.1122 -10.0862 -10.0862 -10.0525 -10.0525 -10.0227 -10.0227 -9.9496 -9.9496 -9.9072 -9.9072 -9.7699 -9.7699 -9.7571 -9.7571 -9.7469 -9.7469 -9.7402 -9.7402 -8.5412 -8.5412 -7.9638 -7.9638 -7.9355 -7.9355 -7.7193 -7.7193 -7.5236 -7.5236 -7.3347 -7.3347 -7.2931 -7.2931 -7.0111 -7.0111 -6.8286 -6.8286 -6.5401 -6.5401 -6.4747 -6.4747 -5.9753 -5.9753 -5.8008 -5.8008 -5.7183 -5.7183 0.0207 0.0207 0.0812 0.0812 0.3041 0.3041 0.8527 0.8527 2.5490 2.5490 2.5928 2.5928 3.2529 3.2529 4.7531 4.7531 4.8355 4.8355 4.9280 4.9280 5.0293 5.0293 5.2124 5.2124 5.2593 5.2593 5.3804 5.3804 5.5274 5.5274 5.7826 5.7826 5.9683 5.9683 6.3845 6.3845 6.4260 6.4260 6.6043 6.6043 6.7486 6.7486 6.8426 6.8426 7.0539 7.0539 7.1881 7.1881 7.2100 7.2100 7.3279 7.3279 7.5240 7.5240 7.6414 7.6414 7.6781 7.6781 7.8045 7.8045 7.8394 7.8394 8.1009 8.1009 8.1918 8.1918 8.2950 8.2950 8.4995 8.4995 8.5867 8.5867 8.6016 8.6016 8.6410 8.6410 8.6829 8.6829 8.7650 8.7650 8.8210 8.8210 8.8545 8.8545 8.8646 8.8646 9.0363 9.0363 9.2199 9.2199 9.2262 9.2262 11.9660 11.9660 12.3008 12.3008 12.6197 12.6197 12.8038 12.8038 13.3937 13.3937 14.1372 14.1372 14.2543 14.2543 14.4139 14.4139 14.7548 14.7548 15.0371 15.0371 15.2782 15.2782 15.4697 15.4697 15.5927 15.5927 15.7688 15.7688 16.3932 16.3932 16.5447 16.5447 17.2171 17.2171 18.1467 18.1467 18.3378 18.3378 18.5586 18.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 11652 PWs) bands (ev): -14.0838 -14.0838 -14.0760 -14.0760 -14.0531 -14.0531 -14.0496 -14.0496 -14.0491 -14.0491 -14.0462 -14.0462 -14.0455 -14.0455 -14.0385 -14.0385 -11.2520 -11.2520 -11.2252 -11.2252 -11.1982 -11.1982 -11.1979 -11.1979 -11.1600 -11.1600 -11.1521 -11.1521 -11.1147 -11.1147 -11.0992 -11.0992 -11.0889 -11.0889 -11.0795 -11.0795 -11.0749 -11.0749 -11.0619 -11.0619 -11.0548 -11.0548 -11.0494 -11.0494 -11.0375 -11.0375 -11.0309 -11.0309 -10.9797 -10.9797 -10.9754 -10.9754 -10.9280 -10.9280 -10.9252 -10.9252 -10.1501 -10.1501 -10.1392 -10.1392 -10.1046 -10.1046 -10.0854 -10.0854 -10.0476 -10.0476 -10.0163 -10.0163 -9.9882 -9.9882 -9.9575 -9.9575 -9.7660 -9.7660 -9.7577 -9.7577 -9.7487 -9.7487 -9.7429 -9.7429 -8.1355 -8.1355 -8.1188 -8.1188 -8.0775 -8.0775 -8.0720 -8.0720 -7.4607 -7.4607 -7.4576 -7.4576 -6.9493 -6.9493 -6.9483 -6.9483 -6.7045 -6.7045 -6.7000 -6.7000 -6.1806 -6.1806 -6.1710 -6.1710 -5.8079 -5.8079 -5.8076 -5.8076 0.0476 0.0476 0.0478 0.0478 0.6043 0.6043 0.6079 0.6079 2.3711 2.3711 2.3785 2.3785 3.9162 3.9162 3.9611 3.9611 4.9085 4.9085 5.1400 5.1400 5.2887 5.2887 5.3632 5.3632 5.4080 5.4080 5.4894 5.4894 5.8202 5.8202 5.8410 5.8410 5.9342 5.9342 5.9589 5.9589 6.3818 6.3818 6.4026 6.4026 6.4984 6.4984 6.5231 6.5231 7.0027 7.0027 7.0592 7.0592 7.1410 7.1410 7.2185 7.2185 7.6932 7.6932 7.7435 7.7435 7.7453 7.7453 7.8402 7.8402 8.0498 8.0498 8.0563 8.0563 8.0701 8.0701 8.0883 8.0883 8.5939 8.5939 8.6053 8.6053 8.6709 8.6709 8.6815 8.6815 8.6925 8.6925 8.7052 8.7052 8.9223 8.9223 8.9246 8.9246 9.0432 9.0432 9.0463 9.0463 9.3150 9.3150 9.3151 9.3151 12.0717 12.0717 12.2484 12.2484 12.6034 12.6034 12.7997 12.7997 13.6352 13.6352 14.1364 14.1364 14.3568 14.3568 14.8330 14.8330 14.8689 14.8689 14.9334 14.9334 14.9523 14.9523 15.0667 15.0667 15.3480 15.3480 15.4846 15.4846 16.4117 16.4117 16.4565 16.4565 17.4713 17.4713 17.6096 17.6096 18.4481 18.4482 18.5964 18.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.4343 ev ! total energy = -1724.68957010 Ry Harris-Foulkes estimate = -1724.68957010 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.90211040 Ry hartree contribution = 383.01666053 Ry xc contribution = -426.77633661 Ry ewald contribution = -1211.02778362 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Sn2Bi2O7.save init_run : 10.89s CPU 7.09s WALL ( 1 calls) electrons : 385.55s CPU 296.97s WALL ( 1 calls) Called by init_run: wfcinit : 8.63s CPU 5.57s WALL ( 1 calls) potinit : 0.18s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 302.72s CPU 251.34s WALL ( 13 calls) sum_band : 68.14s CPU 36.66s WALL ( 13 calls) v_of_rho : 1.13s CPU 0.61s WALL ( 14 calls) v_h : 0.04s CPU 0.03s WALL ( 14 calls) v_xc : 1.08s CPU 0.59s WALL ( 14 calls) newd : 13.15s CPU 8.16s WALL ( 14 calls) mix_rho : 0.78s CPU 0.43s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.09s CPU 0.58s WALL ( 351 calls) cegterg : 289.59s CPU 244.44s WALL ( 169 calls) Called by sum_band: sum_band:bec : 7.40s CPU 3.74s WALL ( 169 calls) addusdens : 8.63s CPU 5.58s WALL ( 13 calls) Called by *egterg: h_psi : 147.27s CPU 102.54s WALL ( 836 calls) s_psi : 19.18s CPU 17.61s WALL ( 836 calls) g_psi : 0.29s CPU 0.29s WALL ( 654 calls) cdiaghg : 86.88s CPU 88.20s WALL ( 823 calls) cegterg:over : 13.62s CPU 13.56s WALL ( 654 calls) cegterg:upda : 10.86s CPU 10.92s WALL ( 654 calls) cegterg:last : 4.77s CPU 4.86s WALL ( 169 calls) cdiaghg:chol : 5.87s CPU 5.99s WALL ( 823 calls) cdiaghg:inve : 4.34s CPU 4.42s WALL ( 823 calls) cdiaghg:para : 8.64s CPU 8.67s WALL ( 1646 calls) Called by h_psi: h_psi:vloc : 101.84s CPU 67.09s WALL ( 836 calls) h_psi:vnl : 44.50s CPU 34.72s WALL ( 836 calls) add_vuspsi : 21.36s CPU 17.21s WALL ( 836 calls) General routines calbec : 39.34s CPU 25.78s WALL ( 1005 calls) fft : 2.66s CPU 1.47s WALL ( 418 calls) ffts : 0.15s CPU 0.09s WALL ( 108 calls) fftw : 112.29s CPU 70.01s WALL ( 498932 calls) interpolate : 0.50s CPU 0.29s WALL ( 108 calls) Parallel routines fft_scatter : 62.95s CPU 42.26s WALL ( 499458 calls) PWSCF : 6m44.39s CPU 5m15.93s WALL This run was terminated on: 19: 7:24 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=