Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:53:29 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 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 12 3 6242 1686 243 Max 31 13 4 6273 1721 280 Sum 2185 925 253 449961 122649 18827 bravais-lattice index = 14 lattice parameter (alat) = 8.3218 a.u. unit-cell volume = 2727.6356 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 8.321786 celldm(2)= 1.000000 celldm(3)= 5.465200 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 5.465200 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.182976 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Sn 14.00 118.71000 Sn( 1.00) Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0609920), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0609920), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0609920), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0609920), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0609920), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0609920), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0609920), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0609920), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0609920), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0609920), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 449961 G-vectors FFT dimensions: ( 60, 60, 320) Smooth grid: 122649 G-vectors FFT dimensions: ( 40, 40, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 446, 140) NL pseudopotentials 1.39 Mb ( 223, 408) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6249) G-vector shells 0.02 Mb ( 3140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 446, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 115.99395, renormalised to 116.00000 Starting wfc are 146 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 4.7 total cpu time spent up to now is 42.7 secs total energy = -981.87896439 Ry Harris-Foulkes estimate = -982.13382111 Ry estimated scf accuracy < 0.34807837 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 5.5 total cpu time spent up to now is 66.7 secs total energy = -980.30727064 Ry Harris-Foulkes estimate = -983.05316683 Ry estimated scf accuracy < 43.46887389 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 5.9 total cpu time spent up to now is 90.9 secs total energy = -981.60501087 Ry Harris-Foulkes estimate = -982.46554833 Ry estimated scf accuracy < 12.30398686 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 5.1 total cpu time spent up to now is 111.2 secs total energy = -982.02322267 Ry Harris-Foulkes estimate = -982.11180710 Ry estimated scf accuracy < 0.43869304 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 2.5 total cpu time spent up to now is 125.7 secs total energy = -982.05554555 Ry Harris-Foulkes estimate = -982.07769464 Ry estimated scf accuracy < 0.10596125 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-05, avg # of iterations = 2.9 total cpu time spent up to now is 141.0 secs total energy = -982.06580189 Ry Harris-Foulkes estimate = -982.07067219 Ry estimated scf accuracy < 0.02475490 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 3.5 total cpu time spent up to now is 156.6 secs total energy = -982.06780528 Ry Harris-Foulkes estimate = -982.06813464 Ry estimated scf accuracy < 0.00199191 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 7.5 total cpu time spent up to now is 180.1 secs total energy = -982.06803376 Ry Harris-Foulkes estimate = -982.06807669 Ry estimated scf accuracy < 0.00027300 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 1.9 total cpu time spent up to now is 194.1 secs total energy = -982.06805048 Ry Harris-Foulkes estimate = -982.06805533 Ry estimated scf accuracy < 0.00004726 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 1.6 total cpu time spent up to now is 207.6 secs total energy = -982.06805355 Ry Harris-Foulkes estimate = -982.06805398 Ry estimated scf accuracy < 0.00000120 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.9 total cpu time spent up to now is 228.3 secs total energy = -982.06805420 Ry Harris-Foulkes estimate = -982.06805427 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.4 total cpu time spent up to now is 241.4 secs total energy = -982.06805424 Ry Harris-Foulkes estimate = -982.06805424 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.1 total cpu time spent up to now is 260.0 secs total energy = -982.06805424 Ry Harris-Foulkes estimate = -982.06805424 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-12, avg # of iterations = 1.0 total cpu time spent up to now is 272.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15251 PWs) bands (ev): -16.8919 -16.8919 -16.8919 -16.8919 -16.8855 -16.8855 -16.8855 -16.8855 -16.8773 -16.8773 -16.8771 -16.8771 -16.8700 -16.8700 -16.8694 -16.8694 -14.4360 -14.4360 -14.4350 -14.4350 -13.9131 -13.9131 -13.9130 -13.9130 -13.9031 -13.9031 -13.9031 -13.9031 -13.9019 -13.9019 -13.9019 -13.9019 -13.8992 -13.8992 -13.8983 -13.8983 -13.8881 -13.8881 -13.8877 -13.8877 -13.8869 -13.8869 -13.8855 -13.8855 -13.4057 -13.4057 -13.4003 -13.4003 -13.3947 -13.3947 -5.4418 -5.4418 -5.3256 -5.3256 -5.0249 -5.0249 -4.6131 -4.6131 -4.3389 -4.3389 -3.5206 -3.5206 -3.4702 -3.4702 -2.1621 -2.1621 -1.7739 -1.7739 -0.9723 -0.9723 -0.5119 -0.5119 1.7481 1.7481 4.3524 4.3524 4.7281 4.7281 4.9576 4.9576 5.4611 5.4611 5.5344 5.5344 5.6751 5.6751 5.6876 5.6876 6.0153 6.0153 6.0196 6.0196 6.1091 6.1091 6.1197 6.1197 6.1756 6.1756 6.4412 6.4412 6.4912 6.4912 6.6172 6.6172 6.6625 6.6625 6.7574 6.7574 6.9513 6.9513 7.0375 7.0375 7.0798 7.0798 7.4047 7.4047 7.6148 7.6148 7.6680 7.6680 8.0039 8.0039 8.2907 8.2907 8.7634 8.7634 8.9026 8.9026 8.9594 8.9594 9.0256 9.0256 9.5768 9.5768 9.7162 9.7162 9.7546 9.7546 10.0706 10.0706 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 0.0621 0.0621 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0610 ( 15262 PWs) bands (ev): -16.8919 -16.8919 -16.8919 -16.8919 -16.8855 -16.8855 -16.8855 -16.8855 -16.8773 -16.8773 -16.8771 -16.8771 -16.8700 -16.8700 -16.8694 -16.8694 -14.4360 -14.4360 -14.4350 -14.4350 -13.9131 -13.9131 -13.9130 -13.9130 -13.9031 -13.9031 -13.9031 -13.9031 -13.9019 -13.9019 -13.9019 -13.9019 -13.8992 -13.8992 -13.8983 -13.8983 -13.8881 -13.8881 -13.8877 -13.8877 -13.8870 -13.8870 -13.8855 -13.8855 -13.4057 -13.4057 -13.4003 -13.4003 -13.3947 -13.3947 -5.4328 -5.4328 -5.3466 -5.3466 -4.9767 -4.9767 -4.7137 -4.7137 -4.2056 -4.2056 -3.7694 -3.7694 -3.2474 -3.2474 -2.3059 -2.3059 -1.5928 -1.5928 -1.0961 -1.0961 -0.4662 -0.4662 1.7448 1.7448 4.4030 4.4030 4.6113 4.6113 5.0802 5.0802 5.3304 5.3304 5.6003 5.6003 5.6443 5.6443 5.7812 5.7812 5.9522 5.9522 6.0151 6.0151 6.0198 6.0198 6.1938 6.1938 6.2587 6.2587 6.4055 6.4055 6.4460 6.4460 6.5777 6.5777 6.7201 6.7201 6.8396 6.8396 6.9047 6.9047 6.9754 6.9754 7.1051 7.1051 7.3938 7.3938 7.5927 7.5927 7.7868 7.7868 7.9134 7.9134 8.3333 8.3333 8.6248 8.6248 8.8503 8.8503 9.0848 9.0848 9.2359 9.2359 9.5225 9.5225 9.5647 9.5647 9.6164 9.6164 10.2021 10.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2518 0.2518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 15288 PWs) bands (ev): -16.8912 -16.8912 -16.8912 -16.8912 -16.8857 -16.8857 -16.8854 -16.8854 -16.8766 -16.8766 -16.8764 -16.8764 -16.8701 -16.8701 -16.8695 -16.8695 -14.4358 -14.4358 -14.4350 -14.4350 -13.9121 -13.9121 -13.9115 -13.9115 -13.9041 -13.9041 -13.9040 -13.9040 -13.9011 -13.9011 -13.9009 -13.9009 -13.8978 -13.8978 -13.8970 -13.8970 -13.8891 -13.8891 -13.8888 -13.8888 -13.8859 -13.8859 -13.8847 -13.8847 -13.4055 -13.4055 -13.4011 -13.4011 -13.3937 -13.3937 -5.2138 -5.2138 -5.1031 -5.1031 -4.8070 -4.8070 -4.4134 -4.4134 -4.1490 -4.1490 -3.3948 -3.3948 -3.3379 -3.3379 -2.1621 -2.1621 -1.8194 -1.8194 -1.2129 -1.2129 -0.8429 -0.8429 1.4731 1.4731 4.0484 4.0484 4.1593 4.1593 4.2668 4.2668 4.3870 4.3870 4.5640 4.5640 4.8755 4.8755 5.1255 5.1255 5.2987 5.2987 5.3706 5.3706 5.4449 5.4449 5.7962 5.7962 5.9714 5.9714 6.0412 6.0412 6.1087 6.1087 6.2854 6.2854 6.4552 6.4552 6.6919 6.6919 6.8222 6.8222 7.0121 7.0121 7.2961 7.2961 7.5438 7.5438 7.6797 7.6797 8.0099 8.0099 8.4930 8.4930 8.8921 8.8921 9.0159 9.0159 9.1927 9.1927 9.3589 9.3589 9.6866 9.6866 9.9677 9.9677 10.1124 10.1124 10.2921 10.2921 10.4209 10.4209 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 0.9244 0.9244 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.0610 ( 15284 PWs) bands (ev): -16.8912 -16.8912 -16.8912 -16.8912 -16.8857 -16.8857 -16.8854 -16.8854 -16.8766 -16.8766 -16.8764 -16.8764 -16.8701 -16.8701 -16.8695 -16.8695 -14.4358 -14.4358 -14.4350 -14.4350 -13.9121 -13.9121 -13.9115 -13.9115 -13.9041 -13.9041 -13.9040 -13.9040 -13.9011 -13.9011 -13.9009 -13.9009 -13.8978 -13.8978 -13.8970 -13.8970 -13.8891 -13.8891 -13.8888 -13.8888 -13.8859 -13.8859 -13.8847 -13.8847 -13.4055 -13.4055 -13.4011 -13.4011 -13.3937 -13.3937 -5.2048 -5.2048 -5.1235 -5.1235 -4.7600 -4.7600 -4.5112 -4.5112 -4.0174 -4.0174 -3.6287 -3.6287 -3.1344 -3.1344 -2.2873 -2.2873 -1.6629 -1.6629 -1.3102 -1.3102 -0.8158 -0.8158 1.4730 1.4730 4.0530 4.0530 4.1551 4.1551 4.2536 4.2536 4.3915 4.3915 4.5878 4.5878 4.8338 4.8338 5.1757 5.1757 5.2823 5.2823 5.3489 5.3489 5.5459 5.5459 5.7729 5.7729 5.8122 5.8122 5.9720 5.9720 6.1842 6.1842 6.3320 6.3320 6.5582 6.5582 6.6986 6.6986 6.8544 6.8544 7.0000 7.0000 7.1657 7.1657 7.5170 7.5170 7.6973 7.6973 8.0787 8.0787 8.5386 8.5386 8.8001 8.8001 8.9267 8.9267 9.2856 9.2856 9.5736 9.5736 9.6515 9.6515 9.7734 9.7734 10.0269 10.0269 10.2867 10.2867 10.5254 10.5254 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 0.9887 0.9887 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 15328 PWs) bands (ev): -16.8899 -16.8899 -16.8899 -16.8899 -16.8857 -16.8857 -16.8853 -16.8853 -16.8752 -16.8752 -16.8751 -16.8751 -16.8699 -16.8699 -16.8696 -16.8696 -14.4365 -14.4365 -14.4339 -14.4339 -13.9120 -13.9120 -13.9111 -13.9111 -13.9046 -13.9046 -13.9045 -13.9045 -13.8982 -13.8982 -13.8982 -13.8982 -13.8973 -13.8973 -13.8966 -13.8966 -13.8899 -13.8899 -13.8892 -13.8892 -13.8834 -13.8834 -13.8821 -13.8821 -13.4071 -13.4071 -13.4013 -13.4013 -13.3912 -13.3912 -4.5671 -4.5671 -4.4829 -4.4829 -4.2019 -4.2019 -3.9077 -3.9077 -3.6492 -3.6492 -3.2392 -3.2392 -3.0248 -3.0248 -2.4132 -2.4132 -2.0771 -2.0771 -1.9221 -1.9221 -1.6256 -1.6256 0.8287 0.8287 2.7717 2.7717 3.0332 3.0332 3.3906 3.3906 3.7318 3.7318 3.9122 3.9122 4.1341 4.1341 4.4475 4.4475 4.5899 4.5899 4.6920 4.6920 4.7994 4.7994 4.8981 4.8981 5.1635 5.1635 5.3865 5.3865 5.5779 5.5779 5.7371 5.7371 6.1580 6.1580 6.2793 6.2793 6.4763 6.4763 6.8028 6.8028 6.9985 6.9985 7.3431 7.3431 7.7981 7.7981 8.4489 8.4489 8.6346 8.6346 8.9916 8.9916 9.1037 9.1037 9.4736 9.4736 9.7042 9.7042 9.9123 9.9123 10.1680 10.1680 10.4915 10.4915 10.6294 10.6294 10.7954 10.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0610 ( 15342 PWs) bands (ev): -16.8899 -16.8899 -16.8899 -16.8899 -16.8857 -16.8857 -16.8853 -16.8853 -16.8752 -16.8752 -16.8751 -16.8751 -16.8700 -16.8700 -16.8696 -16.8696 -14.4365 -14.4365 -14.4339 -14.4339 -13.9120 -13.9120 -13.9111 -13.9111 -13.9046 -13.9046 -13.9045 -13.9045 -13.8982 -13.8982 -13.8982 -13.8982 -13.8973 -13.8973 -13.8966 -13.8966 -13.8899 -13.8899 -13.8892 -13.8892 -13.8834 -13.8834 -13.8821 -13.8821 -13.4071 -13.4071 -13.4013 -13.4013 -13.3912 -13.3912 -4.5581 -4.5581 -4.5006 -4.5006 -4.1604 -4.1604 -3.9831 -3.9831 -3.5460 -3.5460 -3.3430 -3.3430 -2.9782 -2.9782 -2.4002 -2.4002 -2.1247 -2.1247 -1.8842 -1.8842 -1.6324 -1.6324 0.8286 0.8286 2.7778 2.7778 3.0242 3.0242 3.3764 3.3764 3.7162 3.7162 4.0318 4.0318 4.1166 4.1166 4.3402 4.3402 4.5756 4.5756 4.6977 4.6977 4.8230 4.8230 5.0449 5.0449 5.0767 5.0767 5.1868 5.1868 5.6620 5.6620 5.9378 5.9378 6.1341 6.1341 6.2942 6.2942 6.4717 6.4717 6.6347 6.6347 7.0129 7.0129 7.2729 7.2729 8.0119 8.0119 8.2617 8.2617 8.8552 8.8552 8.9856 8.9856 9.1608 9.1608 9.3565 9.3565 9.5647 9.5647 9.7783 9.7783 10.2196 10.2196 10.6005 10.6005 10.7703 10.7703 10.9430 10.9430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 15362 PWs) bands (ev): -16.8893 -16.8893 -16.8893 -16.8893 -16.8854 -16.8854 -16.8854 -16.8854 -16.8746 -16.8746 -16.8745 -16.8745 -16.8697 -16.8697 -16.8697 -16.8697 -14.4369 -14.4369 -14.4332 -14.4332 -13.9124 -13.9124 -13.9124 -13.9124 -13.9043 -13.9043 -13.9043 -13.9043 -13.8979 -13.8979 -13.8975 -13.8975 -13.8964 -13.8964 -13.8964 -13.8964 -13.8898 -13.8898 -13.8887 -13.8887 -13.8818 -13.8818 -13.8803 -13.8803 -13.4084 -13.4084 -13.4010 -13.4010 -13.3897 -13.3897 -3.8355 -3.8355 -3.8278 -3.8278 -3.6283 -3.6283 -3.6120 -3.6120 -3.3632 -3.3632 -3.3405 -3.3405 -3.1518 -3.1518 -2.7649 -2.7649 -2.5241 -2.5241 -2.3333 -2.3333 -2.0680 -2.0680 0.4351 0.4351 2.3061 2.3061 2.7060 2.7060 2.8622 2.8622 3.4466 3.4466 3.7185 3.7185 3.9876 3.9876 4.0780 4.0780 4.2157 4.2157 4.4227 4.4227 4.6007 4.6007 4.8389 4.8389 4.8802 4.8802 4.9487 4.9487 5.4590 5.4590 5.6458 5.6458 5.7777 5.7777 5.9300 5.9300 6.5476 6.5476 6.5812 6.5812 6.9776 6.9776 6.9947 6.9947 8.0590 8.0590 8.2516 8.2516 8.6724 8.6724 8.9366 8.9366 9.1409 9.1409 9.2194 9.2194 9.4888 9.4888 9.8803 9.8803 10.1618 10.1618 10.5140 10.5140 10.8104 10.8104 10.9034 10.9034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0610 ( 15362 PWs) bands (ev): -16.8893 -16.8893 -16.8893 -16.8893 -16.8854 -16.8854 -16.8854 -16.8854 -16.8746 -16.8746 -16.8745 -16.8745 -16.8697 -16.8697 -16.8697 -16.8697 -14.4369 -14.4369 -14.4332 -14.4332 -13.9124 -13.9124 -13.9124 -13.9124 -13.9043 -13.9043 -13.9043 -13.9043 -13.8979 -13.8979 -13.8975 -13.8975 -13.8964 -13.8964 -13.8964 -13.8964 -13.8898 -13.8898 -13.8887 -13.8887 -13.8817 -13.8817 -13.8803 -13.8803 -13.4084 -13.4084 -13.4010 -13.4010 -13.3897 -13.3897 -3.8340 -3.8340 -3.8295 -3.8295 -3.6344 -3.6344 -3.6007 -3.6007 -3.4110 -3.4110 -3.2688 -3.2688 -3.1851 -3.1851 -2.7590 -2.7590 -2.5215 -2.5215 -2.3392 -2.3392 -2.0660 -2.0660 0.4350 0.4350 2.3562 2.3562 2.5224 2.5224 3.1275 3.1275 3.4367 3.4367 3.5952 3.5952 3.7059 3.7059 4.2245 4.2245 4.4473 4.4473 4.4870 4.4870 4.5546 4.5546 4.6731 4.6731 4.9735 4.9735 5.1695 5.1695 5.2903 5.2903 5.4208 5.4208 5.6805 5.6805 6.1059 6.1059 6.5043 6.5043 6.6584 6.6584 6.8800 6.8800 7.3678 7.3678 7.7785 7.7785 8.1304 8.1304 8.6590 8.6590 8.7888 8.7888 9.1987 9.1987 9.5028 9.5028 9.7023 9.7023 9.9622 9.9622 10.1240 10.1240 10.4199 10.4199 10.5048 10.5048 10.7166 10.7166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 15301 PWs) bands (ev): -16.8905 -16.8905 -16.8898 -16.8898 -16.8858 -16.8858 -16.8853 -16.8853 -16.8756 -16.8756 -16.8752 -16.8752 -16.8700 -16.8700 -16.8696 -16.8696 -14.4361 -14.4361 -14.4343 -14.4343 -13.9117 -13.9117 -13.9101 -13.9101 -13.9048 -13.9048 -13.9045 -13.9045 -13.8995 -13.8995 -13.8993 -13.8993 -13.8968 -13.8968 -13.8958 -13.8958 -13.8898 -13.8898 -13.8896 -13.8896 -13.8843 -13.8843 -13.8833 -13.8833 -13.4061 -13.4061 -13.4017 -13.4017 -13.3920 -13.3920 -4.7741 -4.7741 -4.6778 -4.6778 -4.3934 -4.3934 -4.0459 -4.0459 -3.8103 -3.8103 -3.1957 -3.1957 -3.1469 -3.1469 -2.2439 -2.2439 -2.0130 -2.0130 -1.6848 -1.6848 -1.4415 -1.4415 1.0095 1.0095 3.3571 3.3571 3.4315 3.4315 3.6450 3.6450 3.7065 3.7065 4.0146 4.0146 4.1017 4.1017 4.2098 4.2098 4.3891 4.3891 4.6151 4.6151 5.0922 5.0922 5.2616 5.2616 5.3310 5.3310 5.4396 5.4396 5.7960 5.7960 5.9666 5.9666 6.1207 6.1207 6.5284 6.5284 6.6216 6.6216 6.9440 6.9440 6.9764 6.9764 7.4199 7.4199 8.3160 8.3160 8.3363 8.3363 8.5248 8.5248 8.8243 8.8243 9.1356 9.1356 9.3770 9.3770 9.8826 9.8826 10.0817 10.0817 10.3315 10.3315 10.4079 10.4079 10.8815 10.8815 10.9296 10.9296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.0610 ( 15309 PWs) bands (ev): -16.8905 -16.8905 -16.8898 -16.8898 -16.8858 -16.8858 -16.8854 -16.8854 -16.8756 -16.8756 -16.8752 -16.8752 -16.8700 -16.8700 -16.8696 -16.8696 -14.4361 -14.4361 -14.4343 -14.4343 -13.9117 -13.9117 -13.9101 -13.9101 -13.9048 -13.9048 -13.9045 -13.9045 -13.8995 -13.8995 -13.8993 -13.8993 -13.8968 -13.8968 -13.8958 -13.8958 -13.8898 -13.8898 -13.8896 -13.8896 -13.8843 -13.8843 -13.8833 -13.8833 -13.4061 -13.4061 -13.4017 -13.4017 -13.3920 -13.3920 -4.7662 -4.7662 -4.6948 -4.6948 -4.3548 -4.3548 -4.1269 -4.1269 -3.7026 -3.7026 -3.3756 -3.3756 -3.0005 -3.0005 -2.3136 -2.3136 -1.9334 -1.9334 -1.7244 -1.7244 -1.4343 -1.4343 1.0095 1.0095 3.3299 3.3299 3.4827 3.4827 3.5908 3.5908 3.8074 3.8074 3.9164 3.9164 4.0893 4.0893 4.1840 4.1840 4.4668 4.4668 4.6645 4.6645 4.9366 4.9366 5.2723 5.2723 5.4403 5.4403 5.5150 5.5150 5.7365 5.7365 5.8814 5.8814 6.1960 6.1960 6.4034 6.4034 6.6608 6.6608 6.8958 6.8958 7.0839 7.0839 7.4889 7.4889 8.1254 8.1254 8.3804 8.3804 8.5861 8.5861 8.8027 8.8027 9.2161 9.2161 9.3680 9.3680 9.7157 9.7157 10.1658 10.1658 10.4059 10.4059 10.4923 10.4923 10.8278 10.8278 10.9022 10.9022 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 15325 PWs) bands (ev): -16.8897 -16.8897 -16.8886 -16.8886 -16.8858 -16.8858 -16.8853 -16.8853 -16.8747 -16.8747 -16.8741 -16.8741 -16.8700 -16.8700 -16.8697 -16.8697 -14.4365 -14.4365 -14.4336 -14.4336 -13.9117 -13.9117 -13.9100 -13.9100 -13.9053 -13.9053 -13.9041 -13.9041 -13.8976 -13.8976 -13.8974 -13.8974 -13.8965 -13.8965 -13.8956 -13.8956 -13.8903 -13.8903 -13.8895 -13.8895 -13.8825 -13.8825 -13.8815 -13.8815 -13.4070 -13.4070 -13.4019 -13.4019 -13.3903 -13.3903 -3.9896 -3.9896 -3.9442 -3.9442 -3.6892 -3.6892 -3.5363 -3.5363 -3.3072 -3.3072 -3.1766 -3.1766 -3.0087 -3.0087 -2.6466 -2.6466 -2.5043 -2.5043 -2.3844 -2.3844 -2.2041 -2.2041 0.4519 0.4519 2.6456 2.6456 2.7310 2.7310 3.2720 3.2720 3.4257 3.4257 3.5513 3.5513 3.6638 3.6638 3.7142 3.7142 3.7958 3.7958 3.9888 3.9888 4.6115 4.6115 4.7115 4.7115 4.8418 4.8418 4.9913 4.9913 5.2002 5.2002 5.6009 5.6009 5.9359 5.9359 6.1858 6.1858 6.4837 6.4837 6.5764 6.5764 6.9236 6.9236 7.3133 7.3133 8.0130 8.0130 8.4100 8.4100 8.7290 8.7290 8.8789 8.8789 9.3309 9.3309 9.7110 9.7110 9.9315 9.9315 10.2028 10.2028 10.4864 10.4864 10.7860 10.7860 11.0640 11.0640 11.2356 11.2356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.0610 ( 15317 PWs) bands (ev): -16.8897 -16.8897 -16.8886 -16.8886 -16.8858 -16.8858 -16.8853 -16.8853 -16.8747 -16.8747 -16.8741 -16.8741 -16.8700 -16.8700 -16.8697 -16.8697 -14.4365 -14.4365 -14.4336 -14.4336 -13.9117 -13.9117 -13.9100 -13.9100 -13.9053 -13.9053 -13.9041 -13.9041 -13.8976 -13.8976 -13.8974 -13.8974 -13.8965 -13.8965 -13.8956 -13.8956 -13.8903 -13.8903 -13.8895 -13.8895 -13.8825 -13.8825 -13.8815 -13.8815 -13.4070 -13.4070 -13.4019 -13.4019 -13.3903 -13.3903 -3.9836 -3.9836 -3.9533 -3.9533 -3.6756 -3.6756 -3.5498 -3.5498 -3.3217 -3.3217 -3.1249 -3.1249 -3.0484 -3.0484 -2.6404 -2.6404 -2.4998 -2.4998 -2.3910 -2.3910 -2.2029 -2.2029 0.4519 0.4519 2.5960 2.5960 2.8247 2.8247 3.2402 3.2402 3.3746 3.3746 3.4589 3.4589 3.6395 3.6395 3.7572 3.7572 3.9559 3.9559 4.1050 4.1050 4.4296 4.4296 4.6230 4.6230 4.6968 4.6968 5.2526 5.2526 5.3874 5.3874 5.5319 5.5319 5.7344 5.7344 6.1681 6.1681 6.5358 6.5358 6.7243 6.7243 6.8188 6.8188 7.3294 7.3294 7.9469 7.9469 8.4158 8.4158 8.7319 8.7319 9.0418 9.0418 9.2503 9.2503 9.5829 9.5829 9.9249 9.9249 10.2927 10.2927 10.5706 10.5706 10.7069 10.7069 11.0661 11.0661 11.2512 11.2512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 15327 PWs) bands (ev): -16.8894 -16.8894 -16.8878 -16.8878 -16.8861 -16.8861 -16.8853 -16.8853 -16.8743 -16.8743 -16.8734 -16.8734 -16.8702 -16.8702 -16.8698 -16.8698 -14.4362 -14.4362 -14.4338 -14.4338 -13.9095 -13.9095 -13.9089 -13.9089 -13.9064 -13.9064 -13.9044 -13.9044 -13.8979 -13.8979 -13.8976 -13.8976 -13.8941 -13.8941 -13.8934 -13.8934 -13.8925 -13.8925 -13.8904 -13.8904 -13.8822 -13.8822 -13.8822 -13.8822 -13.4052 -13.4052 -13.4037 -13.4037 -13.3902 -13.3902 -3.3694 -3.3694 -3.3476 -3.3476 -3.2214 -3.2214 -3.2022 -3.2022 -3.0577 -3.0577 -3.0555 -3.0555 -2.9745 -2.9745 -2.9588 -2.9588 -2.9555 -2.9555 -2.9227 -2.9227 -2.9220 -2.9220 0.2498 0.2498 2.7950 2.7950 2.8452 2.8452 3.0056 3.0056 3.2733 3.2733 3.3394 3.3394 3.3699 3.3699 3.3907 3.3907 3.4787 3.4787 3.7100 3.7100 4.2683 4.2683 4.3493 4.3493 4.4725 4.4725 4.9729 4.9729 5.0013 5.0013 5.2332 5.2332 6.2868 6.2868 6.3343 6.3343 6.4067 6.4067 6.4458 6.4458 6.5361 6.5361 7.0074 7.0074 8.1768 8.1768 8.3281 8.3281 9.0882 9.0882 9.3346 9.3346 9.3781 9.3781 9.4567 9.4567 10.4052 10.4052 10.4162 10.4162 10.8501 10.8501 11.0917 11.0917 11.2141 11.2141 11.4084 11.4084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.0610 ( 15315 PWs) bands (ev): -16.8894 -16.8894 -16.8878 -16.8878 -16.8861 -16.8861 -16.8853 -16.8853 -16.8743 -16.8743 -16.8734 -16.8734 -16.8702 -16.8702 -16.8698 -16.8698 -14.4362 -14.4362 -14.4338 -14.4338 -13.9095 -13.9095 -13.9089 -13.9089 -13.9064 -13.9064 -13.9044 -13.9044 -13.8979 -13.8979 -13.8976 -13.8976 -13.8941 -13.8941 -13.8934 -13.8934 -13.8925 -13.8925 -13.8904 -13.8904 -13.8822 -13.8822 -13.8822 -13.8822 -13.4052 -13.4052 -13.4037 -13.4037 -13.3902 -13.3902 -3.3694 -3.3694 -3.3476 -3.3476 -3.2214 -3.2214 -3.2022 -3.2022 -3.0577 -3.0577 -3.0555 -3.0555 -2.9745 -2.9745 -2.9586 -2.9586 -2.9554 -2.9554 -2.9228 -2.9228 -2.9221 -2.9221 0.2498 0.2498 2.8109 2.8109 2.8682 2.8682 3.0265 3.0265 3.1633 3.1633 3.1760 3.1760 3.2746 3.2746 3.6540 3.6540 3.6676 3.6676 3.8920 3.8920 4.0447 4.0447 4.1553 4.1553 4.2486 4.2486 5.2614 5.2614 5.2867 5.2867 5.4598 5.4598 5.7938 5.7938 5.8767 5.8767 6.1170 6.1170 6.8627 6.8627 6.8842 6.8842 7.3058 7.3058 7.9806 7.9806 8.0676 8.0676 8.7895 8.7895 9.6037 9.6037 9.6365 9.6365 9.9065 9.9065 10.1552 10.1552 10.1621 10.1621 10.5075 10.5075 11.2051 11.2051 11.3210 11.3210 11.5827 11.5827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0610 ( 15284 PWs) bands (ev): -16.8912 -16.8912 -16.8912 -16.8912 -16.8857 -16.8857 -16.8854 -16.8854 -16.8766 -16.8766 -16.8764 -16.8764 -16.8701 -16.8701 -16.8695 -16.8695 -14.4358 -14.4358 -14.4350 -14.4350 -13.9121 -13.9121 -13.9115 -13.9115 -13.9041 -13.9041 -13.9040 -13.9040 -13.9011 -13.9011 -13.9009 -13.9009 -13.8978 -13.8978 -13.8970 -13.8970 -13.8891 -13.8891 -13.8888 -13.8888 -13.8859 -13.8859 -13.8847 -13.8847 -13.4055 -13.4055 -13.4011 -13.4011 -13.3937 -13.3937 -5.2053 -5.2053 -5.1225 -5.1225 -4.7632 -4.7632 -4.5051 -4.5051 -4.0289 -4.0289 -3.6111 -3.6111 -3.1503 -3.1503 -2.2669 -2.2669 -1.7001 -1.7001 -1.2781 -1.2781 -0.8249 -0.8249 1.4732 1.4732 4.0781 4.0781 4.1159 4.1159 4.2754 4.2754 4.3645 4.3645 4.6348 4.6348 4.8294 4.8294 5.0809 5.0809 5.3235 5.3235 5.3612 5.3612 5.5654 5.5654 5.7705 5.7705 5.8256 5.8256 5.9865 5.9865 6.1878 6.1878 6.3966 6.3966 6.5236 6.5236 6.5946 6.5946 6.7422 6.7422 7.0937 7.0937 7.3296 7.3296 7.4141 7.4141 7.8190 7.8190 7.9234 7.9234 8.5443 8.5443 8.7792 8.7792 9.0446 9.0446 9.2646 9.2646 9.3916 9.3916 9.8268 9.8268 9.8463 9.8463 9.9118 9.9118 10.2961 10.2961 10.5292 10.5292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0610 ( 15342 PWs) bands (ev): -16.8899 -16.8899 -16.8899 -16.8899 -16.8857 -16.8857 -16.8853 -16.8853 -16.8752 -16.8752 -16.8751 -16.8751 -16.8699 -16.8699 -16.8696 -16.8696 -14.4365 -14.4365 -14.4339 -14.4339 -13.9120 -13.9120 -13.9111 -13.9111 -13.9046 -13.9046 -13.9045 -13.9045 -13.8982 -13.8982 -13.8982 -13.8982 -13.8973 -13.8973 -13.8966 -13.8966 -13.8899 -13.8899 -13.8892 -13.8892 -13.8834 -13.8834 -13.8821 -13.8821 -13.4071 -13.4071 -13.4013 -13.4013 -13.3912 -13.3912 -4.5628 -4.5628 -4.4915 -4.4915 -4.1871 -4.1871 -3.9300 -3.9300 -3.6380 -3.6380 -3.2015 -3.2015 -3.0769 -3.0769 -2.3604 -2.3604 -2.1446 -2.1446 -1.8902 -1.8902 -1.6279 -1.6279 0.8286 0.8286 2.8366 2.8366 2.8982 2.8982 3.6251 3.6251 3.7009 3.7009 3.7985 3.7985 4.0239 4.0239 4.4263 4.4263 4.6533 4.6533 4.7358 4.7358 4.7645 4.7645 5.0619 5.0619 5.1898 5.1898 5.3010 5.3010 5.4826 5.4826 5.7333 5.7333 6.1081 6.1081 6.3932 6.3932 6.5341 6.5341 6.6312 6.6312 7.0377 7.0377 7.5080 7.5080 7.6822 7.6822 8.4388 8.4388 8.7042 8.7042 8.9103 8.9103 8.9651 8.9651 9.6895 9.6895 9.8065 9.8065 9.9498 9.9498 10.0376 10.0376 10.3713 10.3713 10.6532 10.6532 10.7944 10.7944 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 0.9942 0.9942 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.0610 ( 15317 PWs) bands (ev): -16.8897 -16.8897 -16.8886 -16.8886 -16.8858 -16.8858 -16.8853 -16.8853 -16.8747 -16.8747 -16.8741 -16.8741 -16.8700 -16.8700 -16.8697 -16.8697 -14.4365 -14.4365 -14.4336 -14.4336 -13.9117 -13.9117 -13.9100 -13.9100 -13.9053 -13.9053 -13.9041 -13.9041 -13.8976 -13.8976 -13.8974 -13.8974 -13.8965 -13.8965 -13.8956 -13.8956 -13.8903 -13.8903 -13.8895 -13.8895 -13.8825 -13.8825 -13.8815 -13.8815 -13.4070 -13.4070 -13.4019 -13.4019 -13.3903 -13.3903 -3.9895 -3.9895 -3.9439 -3.9439 -3.6970 -3.6970 -3.5083 -3.5083 -3.3595 -3.3595 -3.1174 -3.1174 -3.0352 -3.0352 -2.6585 -2.6585 -2.4808 -2.4808 -2.3981 -2.3981 -2.2030 -2.2030 0.4519 0.4519 2.5779 2.5779 2.9049 2.9049 3.1348 3.1348 3.3535 3.3535 3.4458 3.4458 3.6824 3.6824 3.7994 3.7994 3.9835 3.9835 4.1646 4.1646 4.3709 4.3709 4.5561 4.5561 4.7903 4.7903 5.0437 5.0437 5.2552 5.2552 5.7716 5.7716 6.0522 6.0522 6.1419 6.1419 6.3308 6.3308 6.5417 6.5417 6.9066 6.9066 7.2847 7.2847 8.1010 8.1010 8.4055 8.4055 8.6905 8.6905 9.1463 9.1463 9.2454 9.2454 9.5415 9.5415 9.7804 9.7804 10.1569 10.1569 10.6245 10.6245 10.9232 10.9232 11.1437 11.1437 11.3298 11.3298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.5779 ev ! total energy = -982.06805424 Ry Harris-Foulkes estimate = -982.06805424 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.41401127 Ry hartree contribution = 236.76568781 Ry xc contribution = -292.91735527 Ry ewald contribution = -570.50230588 Ry smearing contrib. (-TS) = -0.00006962 Ry convergence has been achieved in 14 iterations Writing output data file SnBi4Te7.save init_run : 5.57s CPU 5.86s WALL ( 1 calls) electrons : 256.27s CPU 263.07s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 4.73s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 218.40s CPU 220.38s WALL ( 15 calls) sum_band : 32.86s CPU 35.40s WALL ( 15 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 15 calls) v_h : 0.03s CPU 0.03s WALL ( 15 calls) v_xc : 0.27s CPU 0.27s WALL ( 15 calls) newd : 4.40s CPU 6.79s WALL ( 15 calls) mix_rho : 0.24s CPU 0.25s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.43s WALL ( 527 calls) cegterg : 209.69s CPU 211.50s WALL ( 255 calls) Called by sum_band: sum_band:bec : 3.75s CPU 3.74s WALL ( 255 calls) addusdens : 2.92s CPU 5.22s WALL ( 15 calls) Called by *egterg: h_psi : 122.01s CPU 123.65s WALL ( 1181 calls) s_psi : 12.64s CPU 12.58s WALL ( 1181 calls) g_psi : 0.16s CPU 0.15s WALL ( 909 calls) cdiaghg : 58.13s CPU 58.25s WALL ( 1147 calls) cegterg:over : 8.22s CPU 8.25s WALL ( 909 calls) cegterg:upda : 5.60s CPU 5.61s WALL ( 909 calls) cegterg:last : 2.32s CPU 2.33s WALL ( 255 calls) cdiaghg:chol : 1.96s CPU 1.96s WALL ( 1147 calls) cdiaghg:inve : 1.63s CPU 1.61s WALL ( 1147 calls) cdiaghg:para : 3.60s CPU 3.57s WALL ( 2294 calls) Called by h_psi: h_psi:vloc : 100.70s CPU 102.19s WALL ( 1181 calls) h_psi:vnl : 21.05s CPU 21.22s WALL ( 1181 calls) add_vuspsi : 10.79s CPU 10.78s WALL ( 1181 calls) General routines calbec : 14.22s CPU 14.40s WALL ( 1436 calls) fft : 0.81s CPU 0.81s WALL ( 459 calls) ffts : 0.06s CPU 0.07s WALL ( 120 calls) fftw : 114.98s CPU 116.59s WALL ( 426828 calls) interpolate : 0.26s CPU 0.28s WALL ( 120 calls) Parallel routines fft_scatter : 83.29s CPU 84.65s WALL ( 427407 calls) PWSCF : 4m35.29s CPU 4m45.56s WALL This run was terminated on: 1:58:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=