Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:36:56 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 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 6284 1582 235 Max 31 13 4 6321 1615 266 Sum 2209 889 253 453633 115589 18045 bravais-lattice index = 14 lattice parameter (alat) = 8.3564 a.u. unit-cell volume = 2748.3985 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 46.0000 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)= 8.356368 celldm(2)= 1.000000 celldm(3)= 5.438716 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 5.438716 ) 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 0.183867 ) PseudoPot. # 1 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. # 2 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 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 0.0612890), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0612890), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0612890), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0612890), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0612890), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0612890), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0612890), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0612890), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0612890), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0612890), 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: 453633 G-vectors FFT dimensions: ( 60, 60, 320) Smooth grid: 115589 G-vectors FFT dimensions: ( 40, 40, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 428, 152) NL pseudopotentials 1.33 Mb ( 214, 408) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6317) G-vector shells 0.02 Mb ( 2952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.97 Mb ( 428, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.89 Mb ( 408, 2, 152) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 125.99355, renormalised to 126.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 5.1 total cpu time spent up to now is 36.2 secs total energy = -1100.03441817 Ry Harris-Foulkes estimate = -1100.22088276 Ry estimated scf accuracy < 0.26825851 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 5.6 total cpu time spent up to now is 54.7 secs total energy = -1099.54816284 Ry Harris-Foulkes estimate = -1100.45427038 Ry estimated scf accuracy < 5.79534682 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.9 total cpu time spent up to now is 72.9 secs total energy = -1099.34359897 Ry Harris-Foulkes estimate = -1100.76712386 Ry estimated scf accuracy < 27.40267311 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 5.0 total cpu time spent up to now is 90.4 secs total energy = -1100.04526203 Ry Harris-Foulkes estimate = -1100.27989510 Ry estimated scf accuracy < 1.60875777 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.1 total cpu time spent up to now is 105.1 secs total energy = -1100.15745359 Ry Harris-Foulkes estimate = -1100.16372774 Ry estimated scf accuracy < 0.01708103 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 3.4 total cpu time spent up to now is 119.4 secs total energy = -1100.15961604 Ry Harris-Foulkes estimate = -1100.16225356 Ry estimated scf accuracy < 0.00854775 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 2.8 total cpu time spent up to now is 132.3 secs total energy = -1100.16053732 Ry Harris-Foulkes estimate = -1100.16146059 Ry estimated scf accuracy < 0.00315960 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 2.1 total cpu time spent up to now is 144.3 secs total energy = -1100.16099382 Ry Harris-Foulkes estimate = -1100.16102162 Ry estimated scf accuracy < 0.00015667 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.1 total cpu time spent up to now is 156.5 secs total energy = -1100.16101163 Ry Harris-Foulkes estimate = -1100.16101253 Ry estimated scf accuracy < 0.00001311 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 168.3 secs total energy = -1100.16101273 Ry Harris-Foulkes estimate = -1100.16101281 Ry estimated scf accuracy < 0.00000040 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 3.9 total cpu time spent up to now is 185.9 secs total energy = -1100.16101290 Ry Harris-Foulkes estimate = -1100.16101290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 199.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14325 PWs) bands (ev): -16.4980 -16.4980 -16.4980 -16.4980 -16.4903 -16.4903 -16.4903 -16.4903 -16.4525 -16.4525 -16.4525 -16.4525 -16.4440 -16.4440 -16.4440 -16.4440 -15.9298 -15.9298 -15.9183 -15.9183 -15.8917 -15.8917 -15.8853 -15.8853 -13.5259 -13.5259 -13.5259 -13.5259 -13.5147 -13.5147 -13.5147 -13.5147 -13.5086 -13.5086 -13.5086 -13.5086 -13.4775 -13.4775 -13.4775 -13.4775 -13.4660 -13.4660 -13.4660 -13.4660 -13.4614 -13.4614 -13.4613 -13.4613 -12.9859 -12.9859 -12.9817 -12.9817 -12.9761 -12.9761 -12.8647 -12.8647 -12.8609 -12.8609 -12.8562 -12.8562 -5.1800 -5.1800 -5.1131 -5.1131 -4.7670 -4.7670 -4.4845 -4.4845 -3.8675 -3.8675 -3.1151 -3.1151 -3.0406 -3.0406 -1.4904 -1.4904 -1.3957 -1.3957 -0.3494 -0.3494 -0.0946 -0.0946 0.4361 0.4361 4.8586 4.8586 5.1156 5.1156 5.2395 5.2395 5.6415 5.6415 5.7876 5.7876 6.1254 6.1254 6.2304 6.2304 6.3590 6.3590 6.4617 6.4617 6.5310 6.5310 6.5409 6.5409 6.6538 6.6538 6.8110 6.8110 6.8794 6.8794 6.8819 6.8819 6.9466 6.9466 7.0845 7.0845 7.2940 7.2940 7.5269 7.5269 7.5694 7.5694 8.0595 8.0595 8.4980 8.4980 8.5033 8.5033 8.6357 8.6357 8.6979 8.6979 9.0072 9.0072 9.0659 9.0659 9.2696 9.2696 9.3822 9.3822 9.4293 9.4293 10.2147 10.2147 10.4115 10.4115 10.4422 10.4422 10.4568 10.4568 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0613 ( 14384 PWs) bands (ev): -16.4980 -16.4980 -16.4980 -16.4980 -16.4903 -16.4903 -16.4903 -16.4903 -16.4525 -16.4525 -16.4525 -16.4525 -16.4440 -16.4440 -16.4440 -16.4440 -15.9298 -15.9298 -15.9183 -15.9183 -15.8917 -15.8917 -15.8853 -15.8853 -13.5259 -13.5259 -13.5259 -13.5259 -13.5147 -13.5147 -13.5147 -13.5147 -13.5086 -13.5086 -13.5086 -13.5086 -13.4775 -13.4775 -13.4775 -13.4775 -13.4660 -13.4660 -13.4660 -13.4660 -13.4614 -13.4614 -13.4613 -13.4613 -12.9859 -12.9859 -12.9817 -12.9817 -12.9761 -12.9761 -12.8647 -12.8647 -12.8609 -12.8609 -12.8562 -12.8562 -5.1666 -5.1666 -5.1332 -5.1332 -4.7371 -4.7371 -4.5238 -4.5238 -3.8133 -3.8133 -3.2963 -3.2963 -2.8656 -2.8656 -1.7230 -1.7230 -1.0664 -1.0664 -0.6219 -0.6219 0.1206 0.1206 0.3642 0.3642 4.9005 4.9005 5.0136 5.0136 5.3414 5.3414 5.5521 5.5521 5.8631 5.8631 6.0967 6.0967 6.2158 6.2158 6.3440 6.3440 6.5051 6.5051 6.5323 6.5323 6.5392 6.5392 6.6547 6.6547 6.7624 6.7624 6.8795 6.8795 6.9185 6.9185 6.9742 6.9742 7.0886 7.0886 7.2911 7.2911 7.3706 7.3706 7.7225 7.7225 8.0838 8.0838 8.3078 8.3078 8.6230 8.6230 8.7111 8.7111 8.7408 8.7408 8.8781 8.8781 9.0146 9.0146 9.2383 9.2383 9.4145 9.4145 9.6237 9.6237 10.0654 10.0654 10.1880 10.1880 10.5267 10.5267 10.6806 10.6807 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 0.9997 0.9997 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 14429 PWs) bands (ev): -16.4973 -16.4973 -16.4973 -16.4973 -16.4906 -16.4906 -16.4903 -16.4903 -16.4518 -16.4518 -16.4518 -16.4518 -16.4443 -16.4443 -16.4439 -16.4439 -15.9291 -15.9291 -15.9180 -15.9180 -15.8910 -15.8910 -15.8844 -15.8844 -13.5254 -13.5254 -13.5246 -13.5246 -13.5160 -13.5160 -13.5158 -13.5158 -13.5076 -13.5076 -13.5074 -13.5074 -13.4767 -13.4767 -13.4760 -13.4760 -13.4672 -13.4672 -13.4670 -13.4670 -13.4606 -13.4606 -13.4603 -13.4603 -12.9888 -12.9888 -12.9790 -12.9790 -12.9626 -12.9626 -12.8749 -12.8749 -12.8666 -12.8666 -12.8525 -12.8525 -4.9439 -4.9439 -4.8792 -4.8792 -4.5441 -4.5441 -4.2722 -4.2722 -3.6629 -3.6629 -2.9843 -2.9843 -2.9022 -2.9022 -1.5154 -1.5154 -1.4282 -1.4282 -0.5851 -0.5851 -0.4114 -0.4114 -0.0373 -0.0373 4.3861 4.3861 4.4852 4.4852 4.6557 4.6557 4.8780 4.8780 5.0221 5.0221 5.1241 5.1241 5.3762 5.3762 5.7788 5.7788 5.8286 5.8286 5.8775 5.8775 6.1436 6.1436 6.3936 6.3936 6.5438 6.5438 6.6386 6.6386 6.8793 6.8793 6.8957 6.8957 7.0432 7.0432 7.2234 7.2234 7.5692 7.5692 7.7383 7.7383 8.0446 8.0446 8.3831 8.3831 8.5350 8.5350 8.6413 8.6413 9.2405 9.2405 9.4541 9.4541 9.6852 9.6852 9.8046 9.8046 10.1135 10.1135 10.3867 10.3867 10.5891 10.5891 10.6846 10.6846 10.9036 10.9036 10.9904 10.9904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0613 ( 14427 PWs) bands (ev): -16.4973 -16.4973 -16.4973 -16.4973 -16.4906 -16.4906 -16.4903 -16.4903 -16.4518 -16.4518 -16.4518 -16.4518 -16.4443 -16.4443 -16.4439 -16.4439 -15.9291 -15.9291 -15.9180 -15.9180 -15.8910 -15.8910 -15.8844 -15.8844 -13.5254 -13.5254 -13.5246 -13.5246 -13.5160 -13.5160 -13.5158 -13.5158 -13.5076 -13.5076 -13.5074 -13.5074 -13.4767 -13.4767 -13.4760 -13.4760 -13.4672 -13.4672 -13.4670 -13.4670 -13.4606 -13.4606 -13.4603 -13.4603 -12.9888 -12.9888 -12.9790 -12.9790 -12.9626 -12.9626 -12.8749 -12.8749 -12.8666 -12.8666 -12.8525 -12.8525 -4.9314 -4.9314 -4.8979 -4.8979 -4.5170 -4.5170 -4.3073 -4.3073 -3.6131 -3.6131 -3.1422 -3.1422 -2.7551 -2.7551 -1.6917 -1.6917 -1.2069 -1.2069 -0.7393 -0.7393 -0.3053 -0.3053 -0.0590 -0.0590 4.4145 4.4145 4.4420 4.4420 4.6785 4.6785 4.8516 4.8516 5.0366 5.0366 5.1876 5.1876 5.2847 5.2847 5.7867 5.7867 5.8731 5.8731 5.9246 5.9246 6.0914 6.0914 6.3176 6.3176 6.5497 6.5497 6.6885 6.6885 6.8728 6.8728 6.9342 6.9342 7.0349 7.0349 7.2251 7.2251 7.5878 7.5878 7.6494 7.6494 8.1803 8.1803 8.2994 8.2994 8.4585 8.4585 8.7326 8.7326 9.1702 9.1702 9.4873 9.4873 9.7113 9.7113 9.8309 9.8309 10.1854 10.1854 10.3599 10.3599 10.4380 10.4380 10.6470 10.6470 10.9306 10.9306 11.1068 11.1068 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 0.7087 0.7087 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14448 PWs) bands (ev): -16.4962 -16.4962 -16.4962 -16.4962 -16.4907 -16.4907 -16.4904 -16.4904 -16.4506 -16.4506 -16.4506 -16.4506 -16.4444 -16.4444 -16.4440 -16.4440 -15.9285 -15.9285 -15.9164 -15.9164 -15.8907 -15.8907 -15.8821 -15.8821 -13.5261 -13.5261 -13.5251 -13.5251 -13.5166 -13.5166 -13.5164 -13.5164 -13.5048 -13.5048 -13.5048 -13.5048 -13.4768 -13.4768 -13.4758 -13.4758 -13.4678 -13.4678 -13.4676 -13.4676 -13.4580 -13.4580 -13.4579 -13.4579 -12.9891 -12.9891 -12.9656 -12.9656 -12.9444 -12.9444 -12.8924 -12.8924 -12.8818 -12.8818 -12.8492 -12.8492 -4.2675 -4.2675 -4.2155 -4.2155 -3.9244 -3.9244 -3.7070 -3.7070 -3.1234 -3.1234 -2.8187 -2.8187 -2.5771 -2.5771 -1.9354 -1.9354 -1.6367 -1.6367 -1.3733 -1.3733 -1.1642 -1.1642 -0.9160 -0.9160 3.1650 3.1650 3.3689 3.3689 3.8550 3.8550 4.1661 4.1661 4.3076 4.3076 4.5871 4.5871 4.8258 4.8258 5.0744 5.0744 5.1480 5.1480 5.1839 5.1839 5.2760 5.2760 5.5982 5.5982 5.7571 5.7571 6.1102 6.1102 6.2575 6.2575 6.5883 6.5883 6.7429 6.7429 6.9039 6.9039 7.2727 7.2727 7.3861 7.3861 7.9679 7.9679 8.3187 8.3187 8.9072 8.9072 9.3057 9.3057 9.5927 9.5927 9.6368 9.6368 9.9752 9.9752 10.1563 10.1563 10.2972 10.2972 10.7482 10.7482 10.8852 10.8852 11.2511 11.2511 11.3210 11.3210 11.4003 11.4003 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 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 k = 0.0000 0.3849 0.0613 ( 14471 PWs) bands (ev): -16.4962 -16.4962 -16.4962 -16.4962 -16.4907 -16.4907 -16.4904 -16.4904 -16.4506 -16.4506 -16.4506 -16.4506 -16.4444 -16.4444 -16.4440 -16.4440 -15.9285 -15.9285 -15.9164 -15.9164 -15.8907 -15.8907 -15.8821 -15.8821 -13.5261 -13.5261 -13.5251 -13.5251 -13.5166 -13.5166 -13.5164 -13.5164 -13.5048 -13.5048 -13.5048 -13.5048 -13.4768 -13.4768 -13.4758 -13.4758 -13.4678 -13.4678 -13.4676 -13.4676 -13.4580 -13.4580 -13.4579 -13.4579 -12.9891 -12.9891 -12.9656 -12.9656 -12.9444 -12.9444 -12.8924 -12.8924 -12.8818 -12.8818 -12.8492 -12.8492 -4.2616 -4.2616 -4.2241 -4.2241 -3.9154 -3.9154 -3.7153 -3.7153 -3.1280 -3.1280 -2.7683 -2.7683 -2.6379 -2.6379 -1.8627 -1.8627 -1.7103 -1.7103 -1.3670 -1.3670 -1.1447 -1.1447 -0.9240 -0.9240 3.2188 3.2188 3.2758 3.2758 3.9727 3.9727 4.1631 4.1631 4.2971 4.2971 4.4467 4.4467 4.8303 4.8303 5.0549 5.0549 5.1455 5.1455 5.2025 5.2025 5.4332 5.4332 5.6358 5.6358 5.7552 5.7552 5.9309 5.9309 6.2682 6.2682 6.5682 6.5682 6.8077 6.8077 6.9758 6.9758 7.1733 7.1733 7.3862 7.3862 8.1098 8.1098 8.2045 8.2045 8.9934 8.9934 9.2238 9.2238 9.4963 9.4963 9.5754 9.5754 10.1157 10.1157 10.2283 10.2283 10.4080 10.4080 10.6704 10.6704 10.8394 10.8394 11.1319 11.1319 11.3156 11.3156 11.4692 11.4693 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 0.9977 0.9977 0.2926 0.2926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14494 PWs) bands (ev): -16.4957 -16.4957 -16.4957 -16.4957 -16.4905 -16.4905 -16.4905 -16.4905 -16.4500 -16.4500 -16.4500 -16.4500 -16.4442 -16.4442 -16.4442 -16.4442 -15.9284 -15.9284 -15.9151 -15.9151 -15.8908 -15.8908 -15.8809 -15.8809 -13.5269 -13.5269 -13.5269 -13.5269 -13.5161 -13.5161 -13.5161 -13.5161 -13.5032 -13.5032 -13.5032 -13.5032 -13.4773 -13.4773 -13.4772 -13.4772 -13.4673 -13.4673 -13.4673 -13.4673 -13.4564 -13.4564 -13.4564 -13.4564 -12.9880 -12.9880 -12.9554 -12.9554 -12.9344 -12.9344 -12.9070 -12.9070 -12.8880 -12.8880 -12.8486 -12.8486 -3.4700 -3.4700 -3.4610 -3.4610 -3.3209 -3.3209 -3.2881 -3.2881 -3.0575 -3.0575 -2.9866 -2.9866 -2.5857 -2.5857 -2.2642 -2.2642 -2.2633 -2.2633 -1.7225 -1.7225 -1.6987 -1.6987 -1.3330 -1.3330 2.7124 2.7124 2.9570 2.9570 3.4808 3.4808 3.9341 3.9341 4.1602 4.1602 4.2480 4.2480 4.5402 4.5402 4.7931 4.7931 4.8268 4.8268 4.9987 4.9987 5.1058 5.1058 5.2418 5.2418 5.4970 5.4970 5.8909 5.8909 6.1454 6.1454 6.2143 6.2143 6.3946 6.3946 6.9926 6.9926 7.0565 7.0565 7.2598 7.2598 7.7630 7.7630 8.6402 8.6402 8.6407 8.6407 9.4582 9.4582 9.5238 9.5238 9.6717 9.6717 9.7585 9.7585 10.1476 10.1476 10.2580 10.2580 10.6697 10.6697 10.8740 10.8740 11.2298 11.2298 11.4207 11.4207 11.6207 11.6207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0613 ( 14482 PWs) bands (ev): -16.4957 -16.4957 -16.4957 -16.4957 -16.4905 -16.4905 -16.4905 -16.4905 -16.4500 -16.4500 -16.4500 -16.4500 -16.4442 -16.4442 -16.4442 -16.4442 -15.9284 -15.9284 -15.9151 -15.9151 -15.8908 -15.8908 -15.8809 -15.8809 -13.5269 -13.5269 -13.5269 -13.5269 -13.5161 -13.5161 -13.5161 -13.5161 -13.5032 -13.5032 -13.5032 -13.5032 -13.4773 -13.4773 -13.4772 -13.4772 -13.4673 -13.4673 -13.4673 -13.4673 -13.4564 -13.4564 -13.4564 -13.4564 -12.9880 -12.9880 -12.9554 -12.9554 -12.9344 -12.9344 -12.9070 -12.9070 -12.8880 -12.8880 -12.8486 -12.8486 -3.4706 -3.4706 -3.4603 -3.4603 -3.3209 -3.3209 -3.2879 -3.2879 -3.0565 -3.0565 -2.9900 -2.9900 -2.5615 -2.5615 -2.3804 -2.3804 -2.1403 -2.1403 -1.8225 -1.8225 -1.6206 -1.6206 -1.3399 -1.3399 2.7542 2.7542 2.8714 2.8714 3.6338 3.6338 3.9561 3.9561 4.0134 4.0134 4.1307 4.1307 4.5728 4.5728 4.8214 4.8214 4.9307 4.9307 4.9577 4.9577 5.1272 5.1272 5.3858 5.3858 5.5359 5.5359 5.8126 5.8126 5.9084 5.9084 6.1030 6.1030 6.5554 6.5554 6.9927 6.9927 7.1714 7.1714 7.2400 7.2400 7.9315 7.9315 8.2918 8.2918 8.7993 8.7993 9.2504 9.2504 9.3697 9.3697 9.6903 9.6903 10.1329 10.1329 10.2085 10.2085 10.5031 10.5031 10.6200 10.6200 10.8918 10.8918 11.1011 11.1011 11.2258 11.2258 11.2696 11.2696 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14461 PWs) bands (ev): -16.4967 -16.4967 -16.4961 -16.4961 -16.4908 -16.4908 -16.4904 -16.4904 -16.4511 -16.4511 -16.4505 -16.4505 -16.4444 -16.4444 -16.4440 -16.4440 -15.9288 -15.9288 -15.9164 -15.9164 -15.8915 -15.8915 -15.8822 -15.8822 -13.5254 -13.5254 -13.5237 -13.5237 -13.5171 -13.5171 -13.5168 -13.5168 -13.5059 -13.5059 -13.5057 -13.5057 -13.4764 -13.4764 -13.4747 -13.4747 -13.4681 -13.4681 -13.4679 -13.4679 -13.4590 -13.4590 -13.4588 -13.4588 -12.9897 -12.9897 -12.9693 -12.9693 -12.9492 -12.9492 -12.8863 -12.8863 -12.8777 -12.8777 -12.8508 -12.8508 -4.4856 -4.4856 -4.4270 -4.4270 -4.1197 -4.1197 -3.8750 -3.8750 -3.2900 -3.2900 -2.7817 -2.7817 -2.6902 -2.6902 -1.6391 -1.6391 -1.6342 -1.6342 -1.0456 -1.0456 -1.0341 -1.0341 -0.7409 -0.7409 3.7210 3.7210 3.7728 3.7728 4.0398 4.0398 4.0771 4.0771 4.3817 4.3817 4.4933 4.4933 4.7826 4.7826 4.8355 4.8355 4.9762 4.9762 5.5394 5.5394 5.6020 5.6020 5.8306 5.8306 5.9985 5.9985 6.3153 6.3153 6.4325 6.4325 6.6778 6.6778 6.9710 6.9710 7.1506 7.1506 7.2676 7.2676 7.5088 7.5088 7.8297 7.8297 8.7634 8.7634 8.8710 8.8710 9.0745 9.0745 9.3953 9.3953 9.5570 9.5570 9.7149 9.7149 10.3958 10.3958 10.6611 10.6611 10.8958 10.8958 10.9712 10.9712 11.2626 11.2626 11.5308 11.5308 11.8301 11.8302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0613 ( 14485 PWs) bands (ev): -16.4967 -16.4967 -16.4961 -16.4961 -16.4908 -16.4908 -16.4904 -16.4904 -16.4511 -16.4511 -16.4505 -16.4505 -16.4444 -16.4444 -16.4440 -16.4440 -15.9288 -15.9288 -15.9164 -15.9164 -15.8915 -15.8915 -15.8822 -15.8822 -13.5254 -13.5254 -13.5237 -13.5237 -13.5171 -13.5171 -13.5168 -13.5168 -13.5059 -13.5059 -13.5057 -13.5057 -13.4764 -13.4764 -13.4747 -13.4747 -13.4681 -13.4681 -13.4679 -13.4679 -13.4590 -13.4590 -13.4588 -13.4588 -12.9897 -12.9897 -12.9693 -12.9693 -12.9492 -12.9492 -12.8863 -12.8863 -12.8777 -12.8777 -12.8508 -12.8508 -4.4738 -4.4738 -4.4444 -4.4444 -4.0961 -4.0961 -3.9043 -3.9043 -3.2407 -3.2407 -2.9138 -2.9138 -2.5767 -2.5767 -1.7858 -1.7858 -1.4625 -1.4625 -1.1699 -1.1699 -0.9462 -0.9462 -0.7488 -0.7488 3.6906 3.6906 3.8215 3.8215 4.0041 4.0041 4.1115 4.1115 4.3419 4.3419 4.5237 4.5237 4.7031 4.7031 4.8663 4.8663 5.0819 5.0819 5.3682 5.3682 5.6768 5.6768 5.8616 5.8616 6.0750 6.0750 6.2275 6.2275 6.4771 6.4771 6.7500 6.7500 6.7985 6.7985 7.0737 7.0737 7.3661 7.3661 7.5610 7.5610 7.8778 7.8778 8.6707 8.6707 8.8768 8.8768 9.1325 9.1325 9.2581 9.2581 9.6754 9.6754 9.7901 9.7901 10.1683 10.1683 10.8028 10.8028 10.9122 10.9122 11.1251 11.1251 11.2522 11.2522 11.3853 11.3853 11.7197 11.7197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14516 PWs) bands (ev): -16.4960 -16.4960 -16.4950 -16.4950 -16.4909 -16.4909 -16.4905 -16.4905 -16.4504 -16.4504 -16.4493 -16.4493 -16.4445 -16.4445 -16.4441 -16.4441 -15.9292 -15.9292 -15.9131 -15.9131 -15.8936 -15.8936 -15.8793 -15.8793 -13.5257 -13.5257 -13.5243 -13.5243 -13.5175 -13.5175 -13.5170 -13.5170 -13.5040 -13.5040 -13.5038 -13.5038 -13.4764 -13.4764 -13.4747 -13.4747 -13.4687 -13.4687 -13.4679 -13.4679 -13.4572 -13.4572 -13.4571 -13.4571 -12.9884 -12.9884 -12.9550 -12.9550 -12.9377 -12.9377 -12.9009 -12.9009 -12.8874 -12.8874 -12.8520 -12.8520 -3.6503 -3.6503 -3.6194 -3.6194 -3.3942 -3.3942 -3.2545 -3.2545 -2.7873 -2.7873 -2.7760 -2.7760 -2.4888 -2.4888 -2.1869 -2.1869 -2.1697 -2.1697 -1.8571 -1.8571 -1.7976 -1.7976 -1.4265 -1.4265 3.0284 3.0284 3.0947 3.0947 3.6986 3.6986 3.8305 3.8305 3.9180 3.9180 4.0794 4.0794 4.1843 4.1843 4.2641 4.2641 4.4298 4.4298 4.9831 4.9831 5.1744 5.1744 5.3102 5.3102 5.4767 5.4767 5.7788 5.7788 6.1157 6.1157 6.4297 6.4297 6.7103 6.7103 6.9155 6.9155 7.1050 7.1050 7.3424 7.3424 7.6482 7.6482 8.7075 8.7075 8.8282 8.8282 9.3668 9.3668 9.4651 9.4651 9.8264 9.8264 10.1218 10.1218 10.5155 10.5155 10.8046 10.8046 11.0766 11.0766 11.3626 11.3626 11.6054 11.6054 11.7114 11.7114 11.8782 11.8782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0613 ( 14503 PWs) bands (ev): -16.4960 -16.4960 -16.4950 -16.4950 -16.4909 -16.4909 -16.4905 -16.4905 -16.4504 -16.4504 -16.4493 -16.4493 -16.4445 -16.4445 -16.4441 -16.4441 -15.9292 -15.9292 -15.9131 -15.9131 -15.8936 -15.8936 -15.8793 -15.8793 -13.5257 -13.5257 -13.5243 -13.5243 -13.5175 -13.5175 -13.5170 -13.5170 -13.5040 -13.5040 -13.5038 -13.5038 -13.4764 -13.4764 -13.4747 -13.4747 -13.4687 -13.4687 -13.4679 -13.4679 -13.4572 -13.4572 -13.4571 -13.4571 -12.9884 -12.9884 -12.9550 -12.9550 -12.9377 -12.9377 -12.9009 -12.9009 -12.8874 -12.8874 -12.8520 -12.8520 -3.6501 -3.6501 -3.6193 -3.6193 -3.3976 -3.3976 -3.2483 -3.2483 -2.8289 -2.8289 -2.7367 -2.7367 -2.4751 -2.4751 -2.2580 -2.2580 -2.1037 -2.1037 -1.8736 -1.8736 -1.7904 -1.7904 -1.4264 -1.4264 2.9725 2.9725 3.1962 3.1962 3.6741 3.6741 3.7400 3.7400 3.8574 3.8574 4.1201 4.1201 4.1493 4.1493 4.4542 4.4542 4.5541 4.5541 4.8332 4.8332 5.0487 5.0487 5.2734 5.2734 5.4956 5.4956 5.7963 5.7963 6.2883 6.2883 6.5369 6.5369 6.6399 6.6399 6.8791 6.8791 6.9569 6.9569 7.3727 7.3727 7.6489 7.6489 8.5847 8.5847 9.0552 9.0552 9.3091 9.3091 9.6136 9.6136 9.8271 9.8271 10.0469 10.0469 10.2585 10.2585 10.7535 10.7535 11.1754 11.1754 11.5012 11.5012 11.7410 11.7410 11.7940 11.7940 11.9550 11.9551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14559 PWs) bands (ev): -16.4957 -16.4957 -16.4942 -16.4942 -16.4912 -16.4912 -16.4907 -16.4907 -16.4502 -16.4502 -16.4486 -16.4486 -16.4448 -16.4448 -16.4441 -16.4441 -15.9299 -15.9299 -15.9093 -15.9093 -15.8974 -15.8974 -15.8774 -15.8774 -13.5228 -13.5228 -13.5224 -13.5224 -13.5199 -13.5199 -13.5189 -13.5189 -13.5039 -13.5039 -13.5037 -13.5037 -13.4740 -13.4740 -13.4730 -13.4730 -13.4703 -13.4703 -13.4695 -13.4695 -13.4572 -13.4572 -13.4570 -13.4570 -12.9881 -12.9881 -12.9469 -12.9469 -12.9383 -12.9383 -12.9024 -12.9024 -12.8889 -12.8889 -12.8563 -12.8563 -2.9105 -2.9105 -2.8796 -2.8796 -2.7720 -2.7720 -2.7620 -2.7620 -2.7118 -2.7118 -2.6827 -2.6827 -2.6574 -2.6574 -2.6527 -2.6527 -2.6339 -2.6339 -2.6107 -2.6107 -2.0063 -2.0063 -1.9864 -1.9864 3.1574 3.1574 3.1875 3.1875 3.4084 3.4084 3.6368 3.6368 3.7041 3.7041 3.7132 3.7132 3.9437 3.9437 3.9847 3.9847 4.1904 4.1904 4.6480 4.6480 4.8901 4.8901 4.9431 4.9431 5.4762 5.4762 5.5646 5.5646 5.8572 5.8572 6.7385 6.7385 6.8445 6.8445 6.9258 6.9258 7.0029 7.0029 7.0399 7.0399 7.2455 7.2455 8.9705 8.9705 8.9806 8.9806 8.9850 8.9850 9.8614 9.8614 10.1487 10.1487 10.1604 10.1604 11.1077 11.1077 11.2947 11.2947 11.4213 11.4213 11.6983 11.6983 11.7427 11.7427 11.8411 11.8411 12.5203 12.5204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0613 ( 14535 PWs) bands (ev): -16.4957 -16.4957 -16.4942 -16.4942 -16.4912 -16.4912 -16.4907 -16.4907 -16.4502 -16.4502 -16.4486 -16.4486 -16.4448 -16.4448 -16.4441 -16.4441 -15.9299 -15.9299 -15.9093 -15.9093 -15.8974 -15.8974 -15.8774 -15.8774 -13.5228 -13.5228 -13.5224 -13.5224 -13.5199 -13.5199 -13.5189 -13.5189 -13.5039 -13.5039 -13.5037 -13.5037 -13.4740 -13.4740 -13.4730 -13.4730 -13.4703 -13.4703 -13.4695 -13.4695 -13.4572 -13.4572 -13.4570 -13.4570 -12.9881 -12.9881 -12.9469 -12.9469 -12.9383 -12.9383 -12.9024 -12.9024 -12.8889 -12.8889 -12.8563 -12.8563 -2.9105 -2.9105 -2.8797 -2.8797 -2.7720 -2.7720 -2.7620 -2.7620 -2.7118 -2.7118 -2.6828 -2.6828 -2.6574 -2.6574 -2.6526 -2.6526 -2.6339 -2.6339 -2.6107 -2.6107 -2.0063 -2.0063 -1.9864 -1.9864 3.1642 3.1642 3.1974 3.1974 3.4279 3.4279 3.5769 3.5769 3.6468 3.6468 3.6503 3.6503 4.0543 4.0543 4.1024 4.1024 4.3275 4.3275 4.5431 4.5431 4.6945 4.6945 4.7604 4.7604 5.7523 5.7523 5.8119 5.8119 6.0515 6.0515 6.3556 6.3556 6.4275 6.4275 6.5303 6.5303 7.3314 7.3314 7.3482 7.3482 7.5688 7.5688 8.7624 8.7624 8.8325 8.8325 8.8375 8.8375 10.1042 10.1042 10.3875 10.3875 10.3943 10.3943 10.8939 10.8939 10.9951 10.9951 11.0363 11.0363 11.9286 11.9286 12.0018 12.0018 12.0096 12.0096 12.4553 12.4553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0613 ( 14427 PWs) bands (ev): -16.4973 -16.4973 -16.4973 -16.4973 -16.4906 -16.4906 -16.4903 -16.4903 -16.4518 -16.4518 -16.4518 -16.4518 -16.4443 -16.4443 -16.4439 -16.4439 -15.9291 -15.9291 -15.9180 -15.9180 -15.8910 -15.8910 -15.8844 -15.8844 -13.5254 -13.5254 -13.5246 -13.5246 -13.5160 -13.5160 -13.5158 -13.5158 -13.5076 -13.5076 -13.5074 -13.5074 -13.4767 -13.4767 -13.4760 -13.4760 -13.4672 -13.4672 -13.4670 -13.4670 -13.4606 -13.4606 -13.4603 -13.4603 -12.9888 -12.9888 -12.9790 -12.9790 -12.9626 -12.9626 -12.8749 -12.8749 -12.8666 -12.8666 -12.8525 -12.8525 -4.9305 -4.9305 -4.8992 -4.8992 -4.5151 -4.5151 -4.3100 -4.3100 -3.6075 -3.6075 -3.1561 -3.1561 -2.7403 -2.7403 -1.7210 -1.7210 -1.1313 -1.1313 -0.8245 -0.8245 -0.2390 -0.2390 -0.0918 -0.0918 4.3859 4.3859 4.4934 4.4934 4.6416 4.6416 4.8618 4.8618 5.0719 5.0719 5.1115 5.1115 5.3451 5.3451 5.7942 5.7942 5.8644 5.8644 5.8903 5.8903 6.1441 6.1441 6.3161 6.3161 6.4864 6.4864 6.6156 6.6156 6.8911 6.8911 6.9956 6.9956 7.1438 7.1438 7.2305 7.2305 7.5245 7.5245 7.6205 7.6205 8.0559 8.0559 8.3772 8.3772 8.5373 8.5373 8.7547 8.7547 9.1527 9.1527 9.3724 9.3724 9.7808 9.7808 9.8844 9.8844 10.1632 10.1632 10.3385 10.3385 10.4421 10.4421 10.6084 10.6084 10.9679 10.9679 11.1295 11.1296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0613 ( 14471 PWs) bands (ev): -16.4962 -16.4962 -16.4962 -16.4962 -16.4907 -16.4907 -16.4904 -16.4904 -16.4506 -16.4506 -16.4506 -16.4506 -16.4444 -16.4444 -16.4440 -16.4440 -15.9285 -15.9285 -15.9164 -15.9164 -15.8907 -15.8907 -15.8821 -15.8821 -13.5261 -13.5261 -13.5251 -13.5251 -13.5166 -13.5166 -13.5164 -13.5164 -13.5048 -13.5048 -13.5048 -13.5048 -13.4768 -13.4768 -13.4758 -13.4758 -13.4678 -13.4678 -13.4676 -13.4676 -13.4580 -13.4580 -13.4579 -13.4579 -12.9891 -12.9891 -12.9656 -12.9656 -12.9444 -12.9444 -12.8924 -12.8924 -12.8818 -12.8818 -12.8492 -12.8492 -4.2522 -4.2522 -4.2364 -4.2364 -3.9003 -3.9003 -3.7351 -3.7351 -3.0729 -3.0729 -2.8852 -2.8852 -2.5547 -2.5547 -1.8751 -1.8751 -1.7384 -1.7384 -1.2629 -1.2629 -1.2323 -1.2323 -0.9137 -0.9137 3.1670 3.1670 3.3702 3.3702 3.8278 3.8278 4.1542 4.1542 4.4113 4.4113 4.5782 4.5782 4.7392 4.7392 5.0209 5.0209 5.1807 5.1807 5.2677 5.2677 5.3445 5.3445 5.4726 5.4726 5.6756 5.6756 6.1063 6.1063 6.5037 6.5037 6.5944 6.5944 6.7011 6.7011 6.9442 6.9442 7.0764 7.0764 7.3543 7.3543 7.9852 7.9852 8.5191 8.5191 8.6724 8.6724 9.5045 9.5045 9.6933 9.6933 9.7629 9.7629 9.8597 9.8597 9.9977 9.9977 10.0932 10.0932 10.6967 10.6967 10.9571 10.9571 11.3634 11.3634 11.4667 11.4667 11.5602 11.5603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0613 ( 14503 PWs) bands (ev): -16.4960 -16.4960 -16.4950 -16.4950 -16.4909 -16.4909 -16.4905 -16.4905 -16.4504 -16.4504 -16.4493 -16.4493 -16.4445 -16.4445 -16.4441 -16.4441 -15.9292 -15.9292 -15.9131 -15.9131 -15.8936 -15.8936 -15.8793 -15.8793 -13.5257 -13.5257 -13.5243 -13.5243 -13.5175 -13.5175 -13.5170 -13.5170 -13.5040 -13.5040 -13.5038 -13.5038 -13.4764 -13.4764 -13.4747 -13.4747 -13.4687 -13.4687 -13.4679 -13.4679 -13.4572 -13.4572 -13.4571 -13.4571 -12.9884 -12.9884 -12.9550 -12.9550 -12.9377 -12.9377 -12.9009 -12.9009 -12.8874 -12.8874 -12.8520 -12.8520 -3.6382 -3.6382 -3.6340 -3.6340 -3.3866 -3.3866 -3.2599 -3.2599 -2.8253 -2.8253 -2.7264 -2.7264 -2.4993 -2.4993 -2.2391 -2.2391 -2.1015 -2.1015 -1.8927 -1.8927 -1.7785 -1.7785 -1.4268 -1.4268 2.9903 2.9903 3.1528 3.1528 3.7078 3.7078 3.8106 3.8106 3.8378 3.8378 4.0895 4.0895 4.1365 4.1365 4.3748 4.3748 4.5532 4.5532 4.8991 4.8991 5.0371 5.0371 5.2136 5.2136 5.6978 5.6978 5.9025 5.9025 6.0627 6.0627 6.2624 6.2624 6.6877 6.6877 6.9986 6.9986 7.1318 7.1318 7.3877 7.3877 7.5954 7.5954 8.5410 8.5410 9.0767 9.0767 9.2256 9.2256 9.6320 9.6320 9.7361 9.7361 10.0786 10.0786 10.4109 10.4109 10.9357 10.9357 11.1490 11.1490 11.3030 11.3030 11.5730 11.5730 11.7520 11.7520 11.8926 11.8926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1924 ev ! total energy = -1100.16101290 Ry Harris-Foulkes estimate = -1100.16101290 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -476.27932297 Ry hartree contribution = 301.69348071 Ry xc contribution = -292.91858469 Ry ewald contribution = -632.65644854 Ry smearing contrib. (-TS) = -0.00013740 Ry convergence has been achieved in 12 iterations Writing output data file BiTe.save init_run : 4.40s CPU 4.65s WALL ( 1 calls) electrons : 187.65s CPU 192.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 3.80s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 160.20s CPU 161.66s WALL ( 13 calls) sum_band : 24.11s CPU 25.78s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.19s WALL ( 13 calls) newd : 2.99s CPU 4.46s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.35s WALL ( 459 calls) cegterg : 152.99s CPU 154.29s WALL ( 221 calls) Called by sum_band: sum_band:bec : 3.25s CPU 3.25s WALL ( 221 calls) addusdens : 1.81s CPU 3.23s WALL ( 13 calls) Called by *egterg: h_psi : 90.23s CPU 91.49s WALL ( 1023 calls) s_psi : 12.42s CPU 12.42s WALL ( 1023 calls) g_psi : 0.12s CPU 0.14s WALL ( 785 calls) cdiaghg : 35.12s CPU 35.17s WALL ( 989 calls) cegterg:over : 7.26s CPU 7.29s WALL ( 785 calls) cegterg:upda : 5.29s CPU 5.26s WALL ( 785 calls) cegterg:last : 2.10s CPU 2.16s WALL ( 221 calls) cdiaghg:chol : 1.73s CPU 1.73s WALL ( 989 calls) cdiaghg:inve : 1.29s CPU 1.34s WALL ( 989 calls) cdiaghg:para : 2.74s CPU 2.66s WALL ( 1978 calls) Called by h_psi: h_psi:vloc : 70.88s CPU 72.06s WALL ( 1023 calls) h_psi:vnl : 19.23s CPU 19.24s WALL ( 1023 calls) add_vuspsi : 10.04s CPU 10.03s WALL ( 1023 calls) General routines calbec : 12.67s CPU 12.73s WALL ( 1244 calls) fft : 0.52s CPU 0.51s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 79.49s CPU 80.59s WALL ( 415000 calls) interpolate : 0.17s CPU 0.18s WALL ( 104 calls) Parallel routines fft_scatter : 49.46s CPU 49.86s WALL ( 415501 calls) PWSCF : 3m20.77s CPU 3m28.46s WALL This run was terminated on: 2:40:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=