Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:12:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 58 15 3154 2481 352 Max 69 59 16 3157 2507 357 Sum 4927 4195 1147 227193 179591 25605 bravais-lattice index = 14 lattice parameter (alat) = 13.8016 a.u. unit-cell volume = 1858.9748 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.801602 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Cs 9.00 132.90550 Cs( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 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: 227193 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 179591 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 642, 176) NL pseudopotentials 2.10 Mb ( 321, 428) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3156) G-vector shells 0.01 Mb ( 998) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.90 Mb ( 642, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 2.30 Mb ( 428, 2, 176) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 145.92133, renormalised to 146.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 137.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 26.4 secs total energy = -1097.18676140 Ry Harris-Foulkes estimate = -1103.81602712 Ry estimated scf accuracy < 8.35064982 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 4.2 total cpu time spent up to now is 54.0 secs total energy = -1093.75259164 Ry Harris-Foulkes estimate = -1109.47553493 Ry estimated scf accuracy < 46.97988856 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 4.3 total cpu time spent up to now is 76.7 secs total energy = -1102.01656680 Ry Harris-Foulkes estimate = -1102.22997740 Ry estimated scf accuracy < 0.78547153 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 4.3 total cpu time spent up to now is 93.8 secs total energy = -1101.96221060 Ry Harris-Foulkes estimate = -1102.06833657 Ry estimated scf accuracy < 0.26681295 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 7.0 total cpu time spent up to now is 117.0 secs total energy = -1102.00936746 Ry Harris-Foulkes estimate = -1102.04026119 Ry estimated scf accuracy < 0.14919280 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 132.1 secs total energy = -1102.02378570 Ry Harris-Foulkes estimate = -1102.02658640 Ry estimated scf accuracy < 0.01233841 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.45E-06, avg # of iterations = 12.3 total cpu time spent up to now is 158.8 secs total energy = -1102.02386014 Ry Harris-Foulkes estimate = -1102.02570924 Ry estimated scf accuracy < 0.00448452 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.07E-06, avg # of iterations = 9.5 total cpu time spent up to now is 181.3 secs total energy = -1102.02458284 Ry Harris-Foulkes estimate = -1102.02463245 Ry estimated scf accuracy < 0.00009588 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 4.8 total cpu time spent up to now is 212.8 secs total energy = -1102.02471387 Ry Harris-Foulkes estimate = -1102.02473539 Ry estimated scf accuracy < 0.00008861 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-08, avg # of iterations = 1.2 total cpu time spent up to now is 227.3 secs total energy = -1102.02470993 Ry Harris-Foulkes estimate = -1102.02472114 Ry estimated scf accuracy < 0.00003021 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 3.2 total cpu time spent up to now is 245.8 secs total energy = -1102.02471583 Ry Harris-Foulkes estimate = -1102.02471652 Ry estimated scf accuracy < 0.00000196 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 3.4 total cpu time spent up to now is 264.5 secs total energy = -1102.02471632 Ry Harris-Foulkes estimate = -1102.02471634 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 4.4 total cpu time spent up to now is 293.6 secs total energy = -1102.02471640 Ry Harris-Foulkes estimate = -1102.02471642 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 307.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22419 PWs) bands (ev): -66.7895 -66.7895 -66.7869 -66.7869 -66.7869 -66.7869 -66.7869 -66.7869 -38.1699 -38.1699 -38.1699 -38.1699 -38.1634 -38.1634 -38.1452 -38.1452 -28.4700 -28.4700 -28.4667 -28.4667 -28.4667 -28.4667 -28.4623 -28.4623 -28.3744 -28.3744 -28.3744 -28.3744 -28.3394 -28.3394 -28.3394 -28.3394 -10.9682 -10.9682 -10.4737 -10.4737 -10.2872 -10.2872 -10.1488 -10.1488 -10.1478 -10.1478 -10.1478 -10.1478 -9.8593 -9.8593 -9.8593 -9.8593 -9.1909 -9.1909 -9.1909 -9.1909 -8.8927 -8.8927 -8.8893 -8.8893 -8.8412 -8.8412 -8.8412 -8.8412 0.3597 0.3597 0.7520 0.7520 1.2441 1.2441 1.2441 1.2441 1.3224 1.3224 1.3472 1.3472 1.3472 1.3472 1.5207 1.5207 1.5207 1.5207 1.5449 1.5449 2.1380 2.1380 2.1380 2.1380 2.1749 2.1749 2.8341 2.8341 3.2185 3.2185 3.2185 3.2185 4.1492 4.1492 4.5435 4.5435 4.6559 4.6559 4.6559 4.6559 4.7013 4.7013 4.7013 4.7013 4.7255 4.7255 5.1230 5.1230 5.1230 5.1230 5.4503 5.4503 5.4503 5.4503 5.4710 5.4710 5.5235 5.5235 5.5391 5.5391 5.5391 5.5391 5.7420 5.7420 5.7420 5.7420 5.8190 5.8190 5.8190 5.8190 5.8346 5.8346 6.0784 6.0784 6.1281 6.1281 6.1281 6.1281 6.3056 6.3056 6.5097 6.5097 6.5097 6.5097 9.3779 9.3779 9.4070 9.4070 9.4070 9.4070 9.8245 9.8245 9.8245 9.8245 10.2886 10.2886 10.3871 10.3871 10.3871 10.3871 10.8305 10.8305 11.8641 11.8641 11.8641 11.8641 12.2112 12.2112 13.6481 13.6481 14.1999 14.1999 14.1999 14.1999 14.4546 14.4546 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 0.0150 0.0150 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22496 PWs) bands (ev): -66.7893 -66.7893 -66.7871 -66.7871 -66.7869 -66.7869 -66.7869 -66.7869 -38.1699 -38.1699 -38.1678 -38.1678 -38.1631 -38.1631 -38.1475 -38.1475 -28.4682 -28.4682 -28.4651 -28.4651 -28.4533 -28.4533 -28.4485 -28.4485 -28.3851 -28.3851 -28.3747 -28.3747 -28.3571 -28.3571 -28.3426 -28.3426 -10.8567 -10.8567 -10.5045 -10.5045 -10.3293 -10.3293 -10.1003 -10.1003 -10.0881 -10.0881 -10.0489 -10.0489 -9.7993 -9.7993 -9.7831 -9.7831 -9.2999 -9.2999 -9.2337 -9.2337 -9.0960 -9.0960 -8.9706 -8.9706 -8.9096 -8.9096 -8.8486 -8.8486 0.4419 0.4419 0.6921 0.6921 1.2982 1.2982 1.3444 1.3444 1.4809 1.4809 1.5056 1.5056 1.5676 1.5676 1.7769 1.7769 1.7887 1.7887 1.8427 1.8427 1.9353 1.9353 2.1746 2.1746 2.5721 2.5721 2.8579 2.8579 3.0671 3.0671 3.1880 3.1880 3.7238 3.7238 3.9847 3.9847 4.2261 4.2261 4.2883 4.2883 4.4182 4.4182 4.4665 4.4665 4.6660 4.6660 4.8840 4.8840 5.0482 5.0482 5.0704 5.0704 5.1243 5.1243 5.1731 5.1731 5.4754 5.4754 5.5182 5.5182 5.5204 5.5204 5.8691 5.8691 5.8875 5.8875 5.8984 5.8984 6.0593 6.0593 6.0987 6.0987 6.1190 6.1190 6.2718 6.2718 6.3608 6.3608 6.4699 6.4699 6.5138 6.5138 6.5168 6.5168 9.4901 9.4901 9.7512 9.7512 9.7756 9.7756 9.9738 9.9738 10.0569 10.0569 10.2551 10.2551 10.4715 10.4715 10.5077 10.5077 10.9062 10.9062 11.6782 11.6782 11.7709 11.7709 12.1170 12.1170 14.0862 14.0862 14.2708 14.2708 14.3857 14.3857 14.5041 14.5041 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 0.7675 0.7675 0.3548 0.3548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22454 PWs) bands (ev): -66.7889 -66.7889 -66.7875 -66.7875 -66.7869 -66.7869 -66.7869 -66.7869 -38.1699 -38.1699 -38.1658 -38.1658 -38.1620 -38.1620 -38.1507 -38.1507 -28.4681 -28.4681 -28.4649 -28.4649 -28.4288 -28.4288 -28.4168 -28.4168 -28.4077 -28.4077 -28.3909 -28.3909 -28.3737 -28.3737 -28.3448 -28.3448 -10.6449 -10.6449 -10.6174 -10.6174 -10.3972 -10.3972 -10.0614 -10.0614 -10.0453 -10.0453 -9.8354 -9.8354 -9.6625 -9.6625 -9.5023 -9.5023 -9.4931 -9.4931 -9.4662 -9.4662 -9.4337 -9.4337 -9.0701 -9.0701 -8.9178 -8.9178 -8.8480 -8.8480 0.5489 0.5489 0.6177 0.6177 1.2962 1.2962 1.3543 1.3543 1.5071 1.5071 1.7305 1.7305 1.7439 1.7439 1.9368 1.9368 1.9675 1.9675 2.4588 2.4588 2.5325 2.5325 2.7765 2.7765 2.8188 2.8188 2.9724 2.9724 3.0027 3.0027 3.0714 3.0714 3.2123 3.2123 3.2215 3.2215 3.4907 3.4907 3.7411 3.7411 3.8424 3.8424 3.9015 3.9015 4.6588 4.6588 4.8213 4.8213 4.9657 4.9657 4.9946 4.9946 5.0567 5.0567 5.1064 5.1064 5.2781 5.2781 5.3624 5.3624 5.3678 5.3678 5.7101 5.7101 5.8058 5.8058 5.8322 5.8322 6.1490 6.1490 6.2666 6.2666 6.2712 6.2712 6.6188 6.6188 6.6223 6.6223 6.6315 6.6315 6.6796 6.6796 6.8004 6.8004 9.5463 9.5463 9.9121 9.9121 9.9260 9.9260 10.0036 10.0036 10.2399 10.2399 10.5220 10.5220 10.6712 10.6712 10.7213 10.7213 11.0684 11.0684 11.3550 11.3550 11.5076 11.5076 12.0241 12.0241 14.3377 14.3377 14.3845 14.3845 14.5960 14.5960 14.6899 14.7122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22496 PWs) bands (ev): -66.7893 -66.7893 -66.7872 -66.7872 -66.7869 -66.7869 -66.7869 -66.7869 -38.1699 -38.1699 -38.1679 -38.1679 -38.1632 -38.1632 -38.1475 -38.1475 -28.4682 -28.4682 -28.4651 -28.4651 -28.4533 -28.4533 -28.4485 -28.4485 -28.3851 -28.3851 -28.3747 -28.3747 -28.3571 -28.3571 -28.3426 -28.3426 -10.8567 -10.8567 -10.5045 -10.5045 -10.3293 -10.3293 -10.1003 -10.1003 -10.0881 -10.0881 -10.0489 -10.0489 -9.7993 -9.7993 -9.7831 -9.7831 -9.2999 -9.2999 -9.2337 -9.2337 -9.0960 -9.0960 -8.9706 -8.9706 -8.9096 -8.9096 -8.8486 -8.8486 0.4419 0.4419 0.6921 0.6921 1.2982 1.2982 1.3444 1.3444 1.4809 1.4809 1.5056 1.5056 1.5676 1.5676 1.7769 1.7769 1.7887 1.7887 1.8427 1.8427 1.9353 1.9353 2.1746 2.1746 2.5721 2.5721 2.8579 2.8579 3.0671 3.0671 3.1880 3.1880 3.7238 3.7238 3.9847 3.9847 4.2261 4.2261 4.2883 4.2883 4.4182 4.4182 4.4665 4.4665 4.6660 4.6660 4.8840 4.8840 5.0482 5.0482 5.0704 5.0704 5.1243 5.1243 5.1732 5.1732 5.4754 5.4754 5.5182 5.5182 5.5204 5.5204 5.8691 5.8691 5.8875 5.8875 5.8984 5.8984 6.0593 6.0593 6.0987 6.0987 6.1190 6.1190 6.2718 6.2718 6.3608 6.3608 6.4699 6.4699 6.5138 6.5138 6.5168 6.5168 9.4901 9.4901 9.7512 9.7512 9.7756 9.7756 9.9739 9.9739 10.0569 10.0569 10.2551 10.2551 10.4715 10.4715 10.5077 10.5077 10.9062 10.9062 11.6782 11.6782 11.7709 11.7709 12.1170 12.1170 14.0862 14.0862 14.2708 14.2708 14.3857 14.3857 14.5038 14.5038 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 0.7674 0.7674 0.3547 0.3547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22468 PWs) bands (ev): -66.7892 -66.7892 -66.7873 -66.7873 -66.7869 -66.7869 -66.7869 -66.7869 -38.1693 -38.1693 -38.1681 -38.1681 -38.1626 -38.1626 -38.1485 -38.1485 -28.4645 -28.4645 -28.4615 -28.4615 -28.4518 -28.4518 -28.4479 -28.4479 -28.3831 -28.3831 -28.3804 -28.3804 -28.3536 -28.3536 -28.3523 -28.3523 -10.8183 -10.8183 -10.5044 -10.5044 -10.3158 -10.3158 -10.1620 -10.1620 -10.0201 -10.0201 -10.0101 -10.0101 -9.8038 -9.8038 -9.7515 -9.7515 -9.2986 -9.2986 -9.2787 -9.2787 -9.0986 -9.0986 -9.0497 -9.0497 -8.9110 -8.9110 -8.8892 -8.8892 0.4637 0.4637 0.6818 0.6818 1.3674 1.3674 1.3784 1.3784 1.5148 1.5148 1.6090 1.6090 1.8031 1.8031 1.8060 1.8060 1.8227 1.8227 1.8546 1.8546 1.9419 1.9419 2.1341 2.1341 2.6394 2.6394 2.8197 2.8197 3.0961 3.0961 3.2168 3.2168 3.6315 3.6315 3.9726 3.9726 3.9765 3.9765 4.1449 4.1449 4.2075 4.2075 4.5219 4.5219 4.5450 4.5450 4.7231 4.7231 4.9602 4.9602 4.9880 4.9880 5.0144 5.0144 5.0860 5.0860 5.5107 5.5107 5.5740 5.5740 5.6004 5.6004 5.7110 5.7110 5.9778 5.9778 6.0256 6.0256 6.0667 6.0667 6.0672 6.0672 6.2882 6.2882 6.2902 6.2902 6.3219 6.3219 6.4226 6.4226 6.6012 6.6012 6.6192 6.6192 9.6723 9.6723 9.7977 9.7977 9.8412 9.8412 10.0306 10.0306 10.1167 10.1167 10.2312 10.2312 10.4649 10.4649 10.5492 10.5492 10.8924 10.8924 11.5849 11.5849 11.7891 11.7891 12.0891 12.0891 14.0960 14.0960 14.2185 14.2185 14.4452 14.4452 14.4863 14.4863 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 0.9991 0.9991 0.0978 0.0978 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22454 PWs) bands (ev): -66.7887 -66.7887 -66.7877 -66.7877 -66.7869 -66.7869 -66.7869 -66.7869 -38.1693 -38.1693 -38.1666 -38.1666 -38.1602 -38.1602 -38.1523 -38.1523 -28.4651 -28.4651 -28.4542 -28.4542 -28.4387 -28.4387 -28.4135 -28.4135 -28.4095 -28.4095 -28.3843 -28.3843 -28.3751 -28.3751 -28.3559 -28.3559 -10.6349 -10.6349 -10.5448 -10.5448 -10.3774 -10.3774 -10.1477 -10.1477 -9.9454 -9.9454 -9.9057 -9.9057 -9.6353 -9.6353 -9.5859 -9.5859 -9.4869 -9.4869 -9.4543 -9.4543 -9.2704 -9.2704 -9.1016 -9.1016 -9.0406 -9.0406 -8.9082 -8.9082 0.5567 0.5567 0.6255 0.6255 1.3755 1.3755 1.6498 1.6498 1.7101 1.7101 1.7553 1.7553 1.8614 1.8614 1.9176 1.9176 1.9701 1.9701 2.1051 2.1051 2.6518 2.6518 2.6650 2.6650 2.7675 2.7675 2.8766 2.8766 2.9839 2.9839 3.0589 3.0589 3.3390 3.3390 3.3512 3.3512 3.7210 3.7210 3.7536 3.7536 3.8081 3.8081 3.9793 3.9793 4.1571 4.1571 4.4094 4.4094 4.6764 4.6764 4.8115 4.8115 4.8648 4.8648 4.9039 4.9039 5.1296 5.1296 5.4827 5.4827 5.7002 5.7002 5.8572 5.8572 5.9742 5.9742 6.1600 6.1600 6.2265 6.2265 6.2492 6.2492 6.3198 6.3198 6.3593 6.3593 6.5395 6.5395 6.6711 6.6711 6.7421 6.7421 6.8658 6.8658 9.7455 9.7455 9.8888 9.8888 9.9775 9.9775 10.0533 10.0533 10.2957 10.2957 10.5233 10.5233 10.7152 10.7152 10.7403 10.7403 11.0149 11.0149 11.3153 11.3153 11.5928 11.5928 11.9253 11.9253 14.1231 14.1231 14.4614 14.4614 14.6097 14.6097 14.6865 14.6865 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 0.8337 0.8337 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22478 PWs) bands (ev): -66.7889 -66.7889 -66.7875 -66.7875 -66.7869 -66.7869 -66.7869 -66.7869 -38.1696 -38.1696 -38.1665 -38.1665 -38.1616 -38.1616 -38.1507 -38.1507 -28.4661 -28.4661 -28.4551 -28.4551 -28.4485 -28.4485 -28.4222 -28.4222 -28.4024 -28.4024 -28.3778 -28.3778 -28.3718 -28.3718 -28.3520 -28.3520 -10.7051 -10.7051 -10.5273 -10.5273 -10.3758 -10.3758 -10.0785 -10.0785 -10.0104 -10.0104 -9.9697 -9.9697 -9.7504 -9.7504 -9.5744 -9.5744 -9.5093 -9.5093 -9.2793 -9.2793 -9.2271 -9.2271 -9.0509 -9.0509 -9.0361 -9.0361 -8.9029 -8.9029 0.5265 0.5265 0.6419 0.6419 1.3734 1.3734 1.6316 1.6316 1.6830 1.6830 1.7281 1.7281 1.7563 1.7563 1.8334 1.8334 1.9044 1.9044 1.9617 1.9617 2.1923 2.1923 2.6762 2.6762 2.7106 2.7106 2.8698 2.8698 2.9229 2.9229 3.1837 3.1837 3.3995 3.3995 3.6527 3.6527 3.8182 3.8182 3.8601 3.8601 4.1138 4.1138 4.2012 4.2012 4.3192 4.3192 4.4306 4.4306 4.6608 4.6608 4.8502 4.8502 4.8733 4.8733 4.9194 4.9194 5.3909 5.3909 5.4133 5.4133 5.8146 5.8146 5.8823 5.8823 6.0402 6.0402 6.0830 6.0830 6.0993 6.0993 6.2137 6.2137 6.2913 6.2913 6.2971 6.2971 6.3104 6.3104 6.6213 6.6213 6.7474 6.7474 6.7954 6.7954 9.7381 9.7381 9.8099 9.8099 9.9669 9.9669 10.0193 10.0193 10.2012 10.2012 10.3899 10.3899 10.6551 10.6551 10.7466 10.7466 11.0676 11.0676 11.3865 11.3865 11.6321 11.6321 11.9715 11.9715 14.2578 14.2578 14.4117 14.4117 14.5738 14.5739 14.6362 14.6363 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 0.8967 0.8967 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22454 PWs) bands (ev): -66.7889 -66.7889 -66.7876 -66.7876 -66.7869 -66.7869 -66.7869 -66.7869 -38.1699 -38.1699 -38.1657 -38.1657 -38.1621 -38.1621 -38.1507 -38.1507 -28.4681 -28.4681 -28.4649 -28.4649 -28.4288 -28.4288 -28.4168 -28.4168 -28.4078 -28.4078 -28.3909 -28.3909 -28.3737 -28.3737 -28.3448 -28.3448 -10.6449 -10.6449 -10.6174 -10.6174 -10.3972 -10.3972 -10.0614 -10.0614 -10.0453 -10.0453 -9.8354 -9.8354 -9.6625 -9.6625 -9.5023 -9.5023 -9.4931 -9.4931 -9.4662 -9.4662 -9.4337 -9.4337 -9.0701 -9.0701 -8.9178 -8.9178 -8.8480 -8.8480 0.5489 0.5489 0.6177 0.6177 1.2962 1.2962 1.3543 1.3543 1.5071 1.5071 1.7305 1.7305 1.7439 1.7439 1.9368 1.9368 1.9675 1.9675 2.4588 2.4588 2.5325 2.5325 2.7765 2.7765 2.8188 2.8188 2.9724 2.9724 3.0027 3.0027 3.0714 3.0714 3.2123 3.2123 3.2215 3.2215 3.4907 3.4907 3.7411 3.7411 3.8424 3.8424 3.9015 3.9015 4.6588 4.6588 4.8213 4.8213 4.9657 4.9657 4.9946 4.9946 5.0567 5.0567 5.1064 5.1064 5.2781 5.2781 5.3624 5.3624 5.3678 5.3678 5.7101 5.7101 5.8057 5.8057 5.8322 5.8322 6.1490 6.1490 6.2666 6.2666 6.2712 6.2712 6.6188 6.6188 6.6223 6.6223 6.6315 6.6315 6.6796 6.6796 6.8004 6.8004 9.5463 9.5463 9.9121 9.9121 9.9260 9.9260 10.0036 10.0036 10.2399 10.2399 10.5220 10.5220 10.6711 10.6711 10.7213 10.7213 11.0683 11.0683 11.3550 11.3550 11.5076 11.5076 12.0241 12.0241 14.3377 14.3377 14.3845 14.3845 14.5960 14.5961 14.6928 14.7030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22454 PWs) bands (ev): -66.7887 -66.7887 -66.7878 -66.7878 -66.7869 -66.7869 -66.7869 -66.7869 -38.1693 -38.1693 -38.1666 -38.1666 -38.1603 -38.1603 -38.1523 -38.1523 -28.4651 -28.4651 -28.4542 -28.4542 -28.4387 -28.4387 -28.4135 -28.4135 -28.4096 -28.4096 -28.3843 -28.3843 -28.3751 -28.3751 -28.3558 -28.3558 -10.6349 -10.6349 -10.5448 -10.5448 -10.3774 -10.3774 -10.1477 -10.1477 -9.9454 -9.9454 -9.9058 -9.9058 -9.6353 -9.6353 -9.5859 -9.5859 -9.4869 -9.4869 -9.4543 -9.4543 -9.2704 -9.2704 -9.1016 -9.1016 -9.0406 -9.0406 -8.9082 -8.9082 0.5567 0.5567 0.6255 0.6255 1.3755 1.3755 1.6498 1.6498 1.7101 1.7101 1.7553 1.7553 1.8614 1.8614 1.9176 1.9176 1.9701 1.9701 2.1051 2.1051 2.6518 2.6518 2.6651 2.6651 2.7675 2.7675 2.8766 2.8766 2.9839 2.9839 3.0589 3.0589 3.3390 3.3390 3.3512 3.3512 3.7210 3.7210 3.7536 3.7536 3.8081 3.8081 3.9793 3.9793 4.1571 4.1571 4.4094 4.4094 4.6764 4.6764 4.8115 4.8115 4.8648 4.8648 4.9039 4.9039 5.1296 5.1296 5.4827 5.4827 5.7002 5.7002 5.8572 5.8572 5.9742 5.9742 6.1600 6.1600 6.2265 6.2265 6.2492 6.2492 6.3198 6.3198 6.3593 6.3593 6.5395 6.5395 6.6711 6.6711 6.7422 6.7422 6.8658 6.8658 9.7455 9.7455 9.8888 9.8888 9.9775 9.9775 10.0533 10.0533 10.2957 10.2957 10.5233 10.5233 10.7152 10.7152 10.7403 10.7403 11.0149 11.0149 11.3153 11.3153 11.5928 11.5928 11.9253 11.9253 14.1231 14.1231 14.4614 14.4614 14.6097 14.6097 14.6865 14.6865 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 0.8337 0.8337 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22452 PWs) bands (ev): -66.7883 -66.7883 -66.7882 -66.7882 -66.7869 -66.7869 -66.7869 -66.7869 -38.1680 -38.1680 -38.1679 -38.1679 -38.1563 -38.1563 -38.1563 -38.1563 -28.4589 -28.4589 -28.4589 -28.4589 -28.4146 -28.4146 -28.4146 -28.4146 -28.4080 -28.4080 -28.4080 -28.4080 -28.3669 -28.3669 -28.3669 -28.3669 -10.5598 -10.5598 -10.5598 -10.5598 -10.3068 -10.3068 -10.3068 -10.3068 -9.7900 -9.7900 -9.7900 -9.7900 -9.5620 -9.5620 -9.5620 -9.5620 -9.5213 -9.5213 -9.5213 -9.5213 -9.3759 -9.3759 -9.3759 -9.3759 -8.9244 -8.9244 -8.9244 -8.9244 0.5989 0.5989 0.5989 0.5989 1.3798 1.3798 1.3798 1.3798 1.8602 1.8602 1.8602 1.8602 1.9599 1.9599 1.9599 1.9599 2.6134 2.6134 2.6134 2.6134 2.6682 2.6682 2.6682 2.6682 2.8806 2.8806 2.8806 2.8806 2.9327 2.9327 2.9327 2.9327 3.3411 3.3411 3.3411 3.3411 3.4541 3.4541 3.4541 3.4541 3.5091 3.5091 3.5091 3.5091 3.9384 3.9384 3.9384 3.9384 4.7859 4.7859 4.7859 4.7859 5.0971 5.0971 5.0971 5.0971 5.2796 5.2796 5.2796 5.2796 5.6856 5.6856 5.6856 5.6856 5.8746 5.8746 5.8746 5.8746 6.3563 6.3563 6.3563 6.3563 6.5129 6.5129 6.5129 6.5129 6.5983 6.5983 6.5983 6.5983 6.9303 6.9303 6.9303 6.9303 9.8897 9.8897 9.8897 9.8897 10.0471 10.0471 10.0471 10.0471 10.5443 10.5443 10.5443 10.5443 10.7501 10.7501 10.7501 10.7501 10.9114 10.9114 10.9114 10.9114 11.8174 11.8174 11.8175 11.8175 14.0488 14.0488 14.0489 14.0489 14.8433 14.8433 14.8433 14.8433 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22454 PWs) bands (ev): -66.7887 -66.7887 -66.7878 -66.7878 -66.7869 -66.7869 -66.7869 -66.7869 -38.1693 -38.1693 -38.1666 -38.1666 -38.1603 -38.1603 -38.1523 -38.1523 -28.4651 -28.4651 -28.4542 -28.4542 -28.4387 -28.4387 -28.4135 -28.4135 -28.4096 -28.4096 -28.3843 -28.3843 -28.3751 -28.3751 -28.3558 -28.3558 -10.6349 -10.6349 -10.5448 -10.5448 -10.3774 -10.3774 -10.1477 -10.1477 -9.9454 -9.9454 -9.9058 -9.9058 -9.6353 -9.6353 -9.5859 -9.5859 -9.4869 -9.4869 -9.4543 -9.4543 -9.2704 -9.2704 -9.1016 -9.1016 -9.0406 -9.0406 -8.9082 -8.9082 0.5567 0.5567 0.6255 0.6255 1.3755 1.3755 1.6498 1.6498 1.7101 1.7101 1.7553 1.7553 1.8614 1.8614 1.9176 1.9176 1.9701 1.9701 2.1051 2.1051 2.6518 2.6518 2.6651 2.6651 2.7675 2.7675 2.8766 2.8766 2.9839 2.9839 3.0589 3.0589 3.3390 3.3390 3.3512 3.3512 3.7210 3.7210 3.7536 3.7536 3.8081 3.8081 3.9793 3.9793 4.1571 4.1571 4.4094 4.4094 4.6764 4.6764 4.8115 4.8115 4.8648 4.8648 4.9039 4.9039 5.1296 5.1296 5.4827 5.4827 5.7002 5.7002 5.8572 5.8572 5.9742 5.9742 6.1600 6.1600 6.2265 6.2265 6.2492 6.2492 6.3198 6.3198 6.3593 6.3593 6.5395 6.5395 6.6711 6.6711 6.7421 6.7421 6.8658 6.8658 9.7455 9.7455 9.8888 9.8888 9.9775 9.9775 10.0533 10.0533 10.2957 10.2957 10.5233 10.5233 10.7152 10.7152 10.7403 10.7403 11.0149 11.0149 11.3153 11.3153 11.5928 11.5928 11.9253 11.9253 14.1231 14.1231 14.4614 14.4614 14.6097 14.6097 14.6865 14.6865 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 0.8337 0.8337 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22478 PWs) bands (ev): -66.7889 -66.7889 -66.7876 -66.7876 -66.7869 -66.7869 -66.7869 -66.7869 -38.1696 -38.1696 -38.1665 -38.1665 -38.1617 -38.1617 -38.1507 -38.1507 -28.4661 -28.4661 -28.4551 -28.4551 -28.4485 -28.4485 -28.4222 -28.4222 -28.4024 -28.4024 -28.3778 -28.3778 -28.3718 -28.3718 -28.3520 -28.3520 -10.7051 -10.7051 -10.5273 -10.5273 -10.3758 -10.3758 -10.0785 -10.0785 -10.0104 -10.0104 -9.9697 -9.9697 -9.7504 -9.7504 -9.5744 -9.5744 -9.5093 -9.5093 -9.2793 -9.2793 -9.2271 -9.2271 -9.0509 -9.0509 -9.0361 -9.0361 -8.9029 -8.9029 0.5265 0.5265 0.6419 0.6419 1.3733 1.3733 1.6316 1.6316 1.6830 1.6830 1.7281 1.7281 1.7563 1.7563 1.8334 1.8334 1.9044 1.9044 1.9617 1.9617 2.1923 2.1923 2.6762 2.6762 2.7106 2.7106 2.8698 2.8698 2.9229 2.9229 3.1837 3.1837 3.3995 3.3995 3.6527 3.6527 3.8182 3.8182 3.8601 3.8601 4.1138 4.1138 4.2012 4.2012 4.3192 4.3192 4.4306 4.4306 4.6608 4.6608 4.8502 4.8502 4.8733 4.8733 4.9194 4.9194 5.3909 5.3909 5.4133 5.4133 5.8146 5.8146 5.8823 5.8823 6.0402 6.0402 6.0830 6.0830 6.0993 6.0993 6.2137 6.2137 6.2913 6.2913 6.2971 6.2971 6.3104 6.3104 6.6213 6.6213 6.7474 6.7474 6.7954 6.7954 9.7381 9.7381 9.8099 9.8099 9.9669 9.9669 10.0193 10.0193 10.2012 10.2012 10.3899 10.3899 10.6551 10.6551 10.7466 10.7466 11.0676 11.0676 11.3865 11.3865 11.6321 11.6321 11.9715 11.9715 14.2578 14.2578 14.4117 14.4117 14.5740 14.5740 14.6362 14.6362 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 0.8967 0.8967 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22452 PWs) bands (ev): -66.7882 -66.7882 -66.7882 -66.7882 -66.7869 -66.7869 -66.7869 -66.7869 -38.1690 -38.1690 -38.1667 -38.1667 -38.1576 -38.1576 -38.1552 -38.1552 -28.4646 -28.4646 -28.4394 -28.4394 -28.4370 -28.4370 -28.4277 -28.4277 -28.3931 -28.3931 -28.3869 -28.3869 -28.3852 -28.3852 -28.3629 -28.3629 -10.5558 -10.5558 -10.5492 -10.5492 -10.3154 -10.3154 -10.2643 -10.2643 -9.8950 -9.8950 -9.8825 -9.8825 -9.5668 -9.5668 -9.5583 -9.5583 -9.5493 -9.5493 -9.4850 -9.4850 -9.2563 -9.2563 -9.1059 -9.1059 -9.0968 -9.0968 -9.0015 -9.0015 0.5947 0.5947 0.6021 0.6021 1.6357 1.6357 1.7183 1.7183 1.7257 1.7257 1.7450 1.7450 1.9359 1.9359 1.9946 1.9946 2.0669 2.0669 2.0772 2.0772 2.7096 2.7096 2.7415 2.7415 2.8230 2.8230 2.8331 2.8331 3.0839 3.0839 3.1082 3.1082 3.1152 3.1152 3.2481 3.2481 3.7590 3.7590 3.7716 3.7716 3.7923 3.7923 3.8079 3.8079 3.9872 3.9872 4.2245 4.2245 4.5863 4.5863 4.6369 4.6369 4.7879 4.7879 4.7950 4.7950 4.9816 4.9816 5.0241 5.0241 5.9939 5.9939 6.0557 6.0557 6.1530 6.1530 6.1732 6.1732 6.2763 6.2763 6.2891 6.2891 6.4096 6.4096 6.4645 6.4645 6.4996 6.4996 6.5257 6.5257 6.8493 6.8493 6.8592 6.8592 9.7759 9.7759 9.9022 9.9022 9.9332 9.9332 10.0926 10.0926 10.5600 10.5600 10.6584 10.6584 10.6838 10.6838 10.6916 10.6916 11.0748 11.0748 11.2731 11.2731 11.6478 11.6478 11.7281 11.7281 14.2916 14.2916 14.3000 14.3000 14.5476 14.5476 14.6316 14.6316 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 0.3502 0.3502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7675 ev ! total energy = -1102.02471640 Ry Harris-Foulkes estimate = -1102.02471641 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -561.77785902 Ry hartree contribution = 345.72639222 Ry xc contribution = -262.07127943 Ry ewald contribution = -623.90094962 Ry smearing contrib. (-TS) = -0.00102056 Ry convergence has been achieved in 14 iterations Writing output data file CsxWO3x2.save init_run : 7.62s CPU 7.83s WALL ( 1 calls) electrons : 296.41s CPU 298.28s WALL ( 1 calls) Called by init_run: wfcinit : 6.55s CPU 6.66s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 259.34s CPU 260.95s WALL ( 14 calls) sum_band : 32.95s CPU 33.16s WALL ( 14 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.18s CPU 0.19s WALL ( 15 calls) newd : 3.83s CPU 3.87s WALL ( 15 calls) mix_rho : 0.17s CPU 0.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.53s WALL ( 377 calls) cegterg : 251.54s CPU 253.08s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.40s WALL ( 182 calls) addusdens : 0.72s CPU 0.73s WALL ( 14 calls) Called by *egterg: h_psi : 166.01s CPU 167.52s WALL ( 1033 calls) s_psi : 10.88s CPU 10.87s WALL ( 1033 calls) g_psi : 0.25s CPU 0.22s WALL ( 838 calls) cdiaghg : 50.36s CPU 50.50s WALL ( 1020 calls) cegterg:over : 11.33s CPU 11.33s WALL ( 838 calls) cegterg:upda : 9.10s CPU 9.08s WALL ( 838 calls) cegterg:last : 3.52s CPU 3.52s WALL ( 190 calls) cdiaghg:chol : 2.65s CPU 2.59s WALL ( 1020 calls) cdiaghg:inve : 1.99s CPU 2.10s WALL ( 1020 calls) cdiaghg:para : 4.15s CPU 4.11s WALL ( 2040 calls) Called by h_psi: h_psi:vloc : 140.47s CPU 141.83s WALL ( 1033 calls) h_psi:vnl : 25.18s CPU 25.24s WALL ( 1033 calls) add_vuspsi : 13.45s CPU 13.47s WALL ( 1033 calls) General routines calbec : 15.84s CPU 15.91s WALL ( 1215 calls) fft : 0.46s CPU 0.48s WALL ( 449 calls) ffts : 0.10s CPU 0.10s WALL ( 116 calls) fftw : 157.32s CPU 159.14s WALL ( 415172 calls) interpolate : 0.22s CPU 0.23s WALL ( 116 calls) Parallel routines fft_scatter : 73.44s CPU 73.60s WALL ( 415737 calls) PWSCF : 5m13.78s CPU 5m18.58s WALL This run was terminated on: 15:17:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=