Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:11:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 47 13 10936 2773 408 Max 119 48 14 10946 2812 414 Sum 4259 1713 479 393807 100577 14805 bravais-lattice index = 14 lattice parameter (alat) = 7.7605 a.u. unit-cell volume = 2385.7551 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 7.760538 celldm(2)= 1.941656 celldm(3)= 2.711423 celldm(4)= 0.244800 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.941656 0.000000 ) a(3) = ( 0.000000 0.663756 2.628924 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.515024 -0.130034 ) b(3) = ( 0.000000 0.000000 0.380384 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Cl 7.00 35.45300 Cl( 1.00) Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1267946), wk = 0.0444444 k( 3) = ( 0.0000000 0.1716747 -0.0433448), wk = 0.0444444 k( 4) = ( 0.0000000 0.1716747 0.0834498), wk = 0.0444444 k( 5) = ( 0.0000000 0.1716747 -0.1701393), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.1267946), wk = 0.0888889 k( 8) = ( 0.2000000 0.1716747 -0.0433448), wk = 0.0888889 k( 9) = ( 0.2000000 0.1716747 0.0834498), wk = 0.0888889 k( 10) = ( 0.2000000 0.1716747 -0.1701393), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.1267946), wk = 0.0888889 k( 13) = ( 0.4000000 0.1716747 -0.0433448), wk = 0.0888889 k( 14) = ( 0.4000000 0.1716747 0.0834498), wk = 0.0888889 k( 15) = ( 0.4000000 0.1716747 -0.1701393), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 393807 G-vectors FFT dimensions: ( 54, 108, 144) Smooth grid: 100577 G-vectors FFT dimensions: ( 36, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.75 Mb ( 724, 158) NL pseudopotentials 1.97 Mb ( 362, 356) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.08 Mb ( 10937) G-vector shells 0.08 Mb ( 10757) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.98 Mb ( 724, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.72 Mb ( 356, 2, 158) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 131.99531, renormalised to 132.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 86.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.1 secs total energy = -981.78811548 Ry Harris-Foulkes estimate = -982.48725693 Ry estimated scf accuracy < 0.91877415 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 4.1 total cpu time spent up to now is 50.3 secs total energy = -980.92669192 Ry Harris-Foulkes estimate = -983.00994618 Ry estimated scf accuracy < 7.15059721 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 3.9 total cpu time spent up to now is 66.9 secs total energy = -982.10828344 Ry Harris-Foulkes estimate = -982.46787127 Ry estimated scf accuracy < 1.24558268 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 3.8 total cpu time spent up to now is 80.7 secs total energy = -982.25216390 Ry Harris-Foulkes estimate = -982.28593872 Ry estimated scf accuracy < 0.11743784 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-05, avg # of iterations = 2.3 total cpu time spent up to now is 93.4 secs total energy = -982.26000269 Ry Harris-Foulkes estimate = -982.26839149 Ry estimated scf accuracy < 0.03445147 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 2.3 total cpu time spent up to now is 105.3 secs total energy = -982.26172488 Ry Harris-Foulkes estimate = -982.26385490 Ry estimated scf accuracy < 0.00661003 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 3.8 total cpu time spent up to now is 119.4 secs total energy = -982.26262650 Ry Harris-Foulkes estimate = -982.26284611 Ry estimated scf accuracy < 0.00059966 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 2.1 total cpu time spent up to now is 131.8 secs total energy = -982.26269343 Ry Harris-Foulkes estimate = -982.26279500 Ry estimated scf accuracy < 0.00024962 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 144.3 secs total energy = -982.26274258 Ry Harris-Foulkes estimate = -982.26275022 Ry estimated scf accuracy < 0.00001709 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.1 total cpu time spent up to now is 157.5 secs total energy = -982.26274625 Ry Harris-Foulkes estimate = -982.26274781 Ry estimated scf accuracy < 0.00000335 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 170.3 secs total energy = -982.26274699 Ry Harris-Foulkes estimate = -982.26274719 Ry estimated scf accuracy < 0.00000047 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 182.6 secs total energy = -982.26274708 Ry Harris-Foulkes estimate = -982.26274709 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 2.2 total cpu time spent up to now is 196.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12599 PWs) bands (ev): -16.4581 -16.4581 -16.4567 -16.4567 -16.4404 -16.4404 -16.4403 -16.4403 -16.3328 -16.3328 -16.3309 -16.3309 -16.3272 -16.3272 -16.3266 -16.3266 -13.4883 -13.4883 -13.4872 -13.4872 -13.4681 -13.4681 -13.4659 -13.4659 -13.4572 -13.4572 -13.4536 -13.4536 -13.3686 -13.3686 -13.3628 -13.3628 -13.3525 -13.3525 -13.3503 -13.3503 -13.3418 -13.3418 -13.3337 -13.3337 -6.9941 -6.9941 -6.5629 -6.5629 -6.0121 -6.0121 -5.6346 -5.6346 -5.1686 -5.1686 -4.6584 -4.6584 -4.3825 -4.3825 -4.2846 -4.2846 -2.2803 -2.2803 -1.9814 -1.9814 -1.1922 -1.1922 -1.0097 -1.0097 2.9538 2.9538 3.4330 3.4330 3.5831 3.5831 3.6933 3.6933 3.7782 3.7782 3.8450 3.8450 3.8637 3.8637 4.2645 4.2645 4.3374 4.3374 4.3464 4.3464 4.4954 4.4954 4.6203 4.6203 4.7305 4.7305 4.8453 4.8453 4.8786 4.8786 5.0236 5.0236 5.0857 5.0857 5.3112 5.3112 5.3297 5.3297 5.4240 5.4240 5.4299 5.4299 5.6877 5.6877 5.8053 5.8053 5.8568 5.8568 6.0901 6.0901 6.1424 6.1424 6.5310 6.5310 6.6141 6.6141 6.8396 6.8396 7.3150 7.3150 7.4069 7.4069 7.5374 7.5374 7.6234 7.6234 7.9747 7.9747 8.5955 8.5955 9.2156 9.2156 9.2248 9.2248 9.9016 9.9016 9.9024 9.9024 10.6499 10.6499 10.6807 10.6807 10.8906 10.8906 11.0582 11.0582 11.0927 11.0927 11.4450 11.4450 11.7073 11.7073 12.2823 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1268 ( 12599 PWs) bands (ev): -16.4581 -16.4581 -16.4567 -16.4567 -16.4404 -16.4404 -16.4403 -16.4403 -16.3328 -16.3328 -16.3309 -16.3309 -16.3272 -16.3272 -16.3266 -16.3266 -13.4883 -13.4883 -13.4872 -13.4872 -13.4681 -13.4681 -13.4659 -13.4659 -13.4572 -13.4572 -13.4536 -13.4536 -13.3686 -13.3686 -13.3628 -13.3628 -13.3525 -13.3525 -13.3503 -13.3503 -13.3418 -13.3418 -13.3337 -13.3337 -6.9776 -6.9776 -6.5878 -6.5878 -6.0255 -6.0255 -5.6655 -5.6655 -5.0065 -5.0065 -4.7457 -4.7457 -4.4002 -4.4002 -4.2920 -4.2920 -2.2355 -2.2355 -2.0763 -2.0763 -1.1664 -1.1664 -0.9598 -0.9598 2.7892 2.7892 3.3822 3.3822 3.6541 3.6541 3.7094 3.7094 3.7826 3.7826 3.8237 3.8237 3.9823 3.9823 4.2083 4.2083 4.3503 4.3503 4.3852 4.3852 4.5691 4.5691 4.6309 4.6309 4.7401 4.7401 4.7864 4.7864 4.8831 4.8831 4.9382 4.9382 5.0058 5.0058 5.1305 5.1305 5.4020 5.4020 5.4678 5.4678 5.6212 5.6212 5.7796 5.7796 5.8663 5.8663 5.9997 5.9997 6.1228 6.1228 6.3757 6.3757 6.4509 6.4509 6.6554 6.6554 6.8043 6.8043 7.0111 7.0111 7.1087 7.1087 7.5621 7.5621 7.5815 7.5815 7.8269 7.8269 8.6965 8.6965 9.0660 9.0660 9.5512 9.5512 9.8314 9.8314 10.0104 10.0104 10.4822 10.4822 10.6394 10.6394 10.8036 10.8036 10.9786 10.9786 11.2138 11.2138 11.6641 11.6641 11.8456 11.8456 11.9395 11.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1717-0.0433 ( 12572 PWs) bands (ev): -16.4580 -16.4580 -16.4567 -16.4567 -16.4404 -16.4404 -16.4403 -16.4403 -16.3328 -16.3328 -16.3309 -16.3309 -16.3272 -16.3272 -16.3266 -16.3266 -13.4882 -13.4882 -13.4873 -13.4873 -13.4685 -13.4685 -13.4659 -13.4659 -13.4572 -13.4572 -13.4532 -13.4532 -13.3686 -13.3686 -13.3628 -13.3628 -13.3525 -13.3525 -13.3503 -13.3503 -13.3418 -13.3418 -13.3337 -13.3337 -6.9169 -6.9169 -6.6285 -6.6285 -5.9579 -5.9579 -5.7608 -5.7608 -5.0623 -5.0623 -4.8443 -4.8443 -4.3525 -4.3525 -4.2478 -4.2478 -2.1455 -2.1455 -1.9941 -1.9941 -1.1466 -1.1466 -0.9422 -0.9422 3.0584 3.0584 3.2252 3.2252 3.4013 3.4013 3.4763 3.4763 3.6263 3.6263 3.7963 3.7963 3.8262 3.8262 4.1128 4.1128 4.3010 4.3010 4.3976 4.3976 4.5344 4.5344 4.7062 4.7062 4.7549 4.7549 4.7958 4.7958 4.8282 4.8282 4.9987 4.9987 5.0793 5.0793 5.1411 5.1411 5.2655 5.2655 5.4626 5.4626 5.6737 5.6737 5.8902 5.8902 5.9669 5.9669 6.1795 6.1795 6.2754 6.2754 6.5065 6.5065 6.6558 6.6558 6.7480 6.7480 6.8236 6.8236 7.0598 7.0598 7.1864 7.1864 7.3002 7.3002 7.4983 7.4983 7.8967 7.8967 8.5826 8.5826 8.9690 8.9690 9.3732 9.3732 9.7175 9.7175 10.0895 10.0895 10.4714 10.4714 10.7800 10.7800 10.8642 10.8642 11.0351 11.0351 11.3522 11.3522 11.5888 11.5888 12.1227 12.1227 12.1883 12.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1717 0.0834 ( 12593 PWs) bands (ev): -16.4580 -16.4580 -16.4567 -16.4567 -16.4404 -16.4404 -16.4403 -16.4403 -16.3328 -16.3328 -16.3309 -16.3309 -16.3273 -16.3273 -16.3266 -16.3266 -13.4882 -13.4882 -13.4873 -13.4873 -13.4685 -13.4685 -13.4659 -13.4659 -13.4573 -13.4573 -13.4532 -13.4532 -13.3686 -13.3686 -13.3628 -13.3628 -13.3525 -13.3525 -13.3503 -13.3503 -13.3418 -13.3418 -13.3337 -13.3337 -6.9074 -6.9074 -6.6425 -6.6425 -5.9603 -5.9603 -5.7475 -5.7475 -5.1257 -5.1257 -4.7619 -4.7619 -4.3440 -4.3440 -4.2816 -4.2816 -2.1886 -2.1886 -1.9306 -1.9306 -1.1320 -1.1320 -0.9807 -0.9807 2.9270 2.9270 3.2322 3.2322 3.3387 3.3387 3.4612 3.4612 3.6437 3.6437 3.8040 3.8040 4.0934 4.0934 4.2140 4.2140 4.2801 4.2801 4.3662 4.3662 4.4957 4.4957 4.5667 4.5667 4.6692 4.6692 4.7622 4.7622 4.8883 4.8883 4.9775 4.9775 5.1135 5.1135 5.1871 5.1871 5.3717 5.3717 5.5479 5.5479 5.7446 5.7446 5.8952 5.8952 6.0342 6.0342 6.1054 6.1054 6.2530 6.2530 6.5808 6.5808 6.6383 6.6383 6.7453 6.7453 6.7973 6.7973 6.9783 6.9783 7.2657 7.2657 7.3567 7.3567 7.5008 7.5008 7.6180 7.6180 8.4885 8.4885 8.7489 8.7489 9.2558 9.2558 9.6996 9.6996 10.2218 10.2218 10.3583 10.3583 10.8192 10.8192 11.0382 11.0382 11.1457 11.1457 11.3311 11.3311 11.7765 11.7765 12.1361 12.1361 12.1990 12.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1717-0.1701 ( 12579 PWs) bands (ev): -16.4580 -16.4580 -16.4567 -16.4567 -16.4404 -16.4404 -16.4403 -16.4403 -16.3328 -16.3328 -16.3309 -16.3309 -16.3273 -16.3273 -16.3266 -16.3266 -13.4882 -13.4882 -13.4873 -13.4873 -13.4685 -13.4685 -13.4659 -13.4659 -13.4572 -13.4572 -13.4532 -13.4532 -13.3686 -13.3686 -13.3628 -13.3628 -13.3525 -13.3525 -13.3503 -13.3503 -13.3418 -13.3418 -13.3337 -13.3337 -6.9007 -6.9007 -6.6482 -6.6482 -5.9930 -5.9930 -5.7098 -5.7098 -5.1792 -5.1792 -4.5964 -4.5964 -4.4057 -4.4057 -4.3417 -4.3417 -2.2487 -2.2487 -1.8738 -1.8738 -1.1465 -1.1465 -0.9448 -0.9448 2.8538 2.8538 3.2435 3.2435 3.3677 3.3677 3.4980 3.4980 3.6422 3.6422 3.8049 3.8049 3.8968 3.8968 4.2501 4.2501 4.3519 4.3519 4.4091 4.4091 4.5724 4.5724 4.6028 4.6028 4.6675 4.6675 4.7915 4.7915 4.9145 4.9145 4.9918 4.9918 5.0884 5.0884 5.1366 5.1366 5.3358 5.3358 5.5216 5.5216 5.6550 5.6550 5.8166 5.8166 6.0272 6.0272 6.2125 6.2125 6.3007 6.3007 6.5384 6.5384 6.6708 6.6708 6.7328 6.7328 6.8925 6.8925 6.9817 6.9817 7.1074 7.1074 7.3748 7.3748 7.5492 7.5492 7.6347 7.6347 8.4768 8.4768 8.7907 8.7907 9.2452 9.2452 9.7616 9.7616 10.1601 10.1601 10.3600 10.3600 10.9037 10.9037 11.0141 11.0141 11.1431 11.1431 11.3053 11.3053 11.8345 11.8345 12.0771 12.0771 12.1988 12.1988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 12571 PWs) bands (ev): -16.4582 -16.4582 -16.4549 -16.4549 -16.4408 -16.4408 -16.4400 -16.4400 -16.3321 -16.3321 -16.3298 -16.3298 -16.3275 -16.3275 -16.3264 -16.3264 -13.4904 -13.4904 -13.4815 -13.4815 -13.4701 -13.4701 -13.4670 -13.4670 -13.4561 -13.4561 -13.4537 -13.4537 -13.3666 -13.3666 -13.3603 -13.3603 -13.3537 -13.3537 -13.3498 -13.3498 -13.3417 -13.3417 -13.3358 -13.3358 -6.8620 -6.8620 -6.5198 -6.5198 -5.7927 -5.7927 -5.4268 -5.4268 -4.9615 -4.9615 -4.5589 -4.5589 -4.3128 -4.3128 -4.2129 -4.2129 -2.4614 -2.4614 -2.0820 -2.0820 -1.3611 -1.3611 -1.2050 -1.2050 3.0563 3.0563 3.1390 3.1390 3.2645 3.2645 3.5047 3.5047 3.5508 3.5508 3.6035 3.6035 3.7193 3.7193 3.8622 3.8622 4.1129 4.1129 4.2493 4.2493 4.3504 4.3504 4.4663 4.4663 4.5943 4.5943 4.6819 4.6819 4.7544 4.7544 4.8411 4.8411 4.9410 4.9410 4.9950 4.9950 5.1172 5.1172 5.4704 5.4704 5.6068 5.6068 5.8256 5.8256 5.8899 5.8899 6.0682 6.0682 6.1441 6.1441 6.2734 6.2734 6.4010 6.4010 6.5971 6.5971 6.7204 6.7204 6.8140 6.8140 7.0081 7.0081 7.0313 7.0313 7.2886 7.2886 7.3824 7.3824 9.1942 9.1942 9.3363 9.3363 9.7814 9.7814 9.9092 9.9092 10.4001 10.4001 10.6178 10.6178 10.9873 10.9873 11.2332 11.2332 11.3299 11.3299 11.4851 11.4851 11.7078 11.7078 11.9671 11.9671 12.7197 12.7197 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 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 = 0.2000-0.0000 0.1268 ( 12572 PWs) bands (ev): -16.4582 -16.4582 -16.4549 -16.4549 -16.4408 -16.4408 -16.4400 -16.4400 -16.3321 -16.3321 -16.3298 -16.3298 -16.3275 -16.3275 -16.3264 -16.3264 -13.4904 -13.4904 -13.4815 -13.4815 -13.4701 -13.4701 -13.4670 -13.4670 -13.4561 -13.4561 -13.4537 -13.4537 -13.3667 -13.3667 -13.3603 -13.3603 -13.3537 -13.3537 -13.3498 -13.3498 -13.3417 -13.3417 -13.3358 -13.3358 -6.8509 -6.8509 -6.5329 -6.5329 -5.7999 -5.7999 -5.4678 -5.4678 -4.8195 -4.8195 -4.6172 -4.6172 -4.3315 -4.3315 -4.2303 -4.2303 -2.3871 -2.3871 -2.2049 -2.2049 -1.3000 -1.3000 -1.2041 -1.2041 2.9121 2.9121 3.1219 3.1219 3.2665 3.2665 3.4372 3.4372 3.5756 3.5756 3.7125 3.7125 3.8007 3.8007 3.9963 3.9963 4.1420 4.1420 4.2423 4.2423 4.3016 4.3016 4.3596 4.3596 4.4994 4.4994 4.6419 4.6419 4.7407 4.7407 4.8519 4.8519 4.9353 4.9353 5.0314 5.0314 5.2338 5.2338 5.4312 5.4312 5.6509 5.6509 5.8124 5.8124 5.9679 5.9679 6.0318 6.0318 6.1660 6.1660 6.3147 6.3147 6.4058 6.4058 6.4847 6.4847 6.6515 6.6515 6.8693 6.8693 7.0665 7.0665 7.1716 7.1716 7.3684 7.3684 7.5609 7.5609 8.6566 8.6566 9.1661 9.1661 9.2700 9.2700 9.9917 9.9917 10.3422 10.3422 10.7777 10.7777 11.0607 11.0607 11.2222 11.2222 11.4815 11.4815 11.6495 11.6495 11.9385 11.9385 12.1686 12.1686 12.8499 12.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1717-0.0433 ( 12572 PWs) bands (ev): -16.4582 -16.4582 -16.4549 -16.4549 -16.4407 -16.4407 -16.4400 -16.4400 -16.3321 -16.3321 -16.3298 -16.3298 -16.3275 -16.3275 -16.3264 -16.3264 -13.4903 -13.4903 -13.4817 -13.4817 -13.4702 -13.4702 -13.4671 -13.4671 -13.4562 -13.4562 -13.4535 -13.4535 -13.3666 -13.3666 -13.3603 -13.3603 -13.3537 -13.3537 -13.3498 -13.3498 -13.3417 -13.3417 -13.3358 -13.3358 -6.8053 -6.8053 -6.5611 -6.5611 -5.7384 -5.7384 -5.5496 -5.5496 -4.8708 -4.8708 -4.7026 -4.7026 -4.2869 -4.2869 -4.1925 -4.1925 -2.3181 -2.3181 -2.1379 -2.1379 -1.3749 -1.3749 -1.1656 -1.1656 3.1245 3.1245 3.2512 3.2512 3.3994 3.3994 3.5005 3.5005 3.6044 3.6044 3.6986 3.6986 3.8282 3.8282 3.9674 3.9674 4.0451 4.0451 4.1571 4.1571 4.2813 4.2813 4.3350 4.3350 4.4579 4.4579 4.5456 4.5456 4.6543 4.6543 4.7221 4.7221 4.8811 4.8811 4.9759 4.9759 5.1061 5.1061 5.2021 5.2021 5.4333 5.4333 5.6172 5.6172 5.7625 5.7625 5.8815 5.8815 6.0685 6.0685 6.1628 6.1628 6.3491 6.3491 6.5443 6.5443 6.7568 6.7568 6.9962 6.9962 7.3110 7.3110 7.4564 7.4564 7.8582 7.8582 7.9562 7.9562 8.9721 8.9721 9.5656 9.5656 9.6250 9.6250 10.0247 10.0247 10.3851 10.3851 10.6893 10.6893 10.8644 10.8644 11.0822 11.0822 11.3133 11.3133 11.4182 11.4182 11.6615 11.6615 12.0447 12.0447 12.2460 12.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1717 0.0834 ( 12572 PWs) bands (ev): -16.4582 -16.4582 -16.4549 -16.4549 -16.4407 -16.4407 -16.4400 -16.4400 -16.3321 -16.3321 -16.3298 -16.3298 -16.3275 -16.3275 -16.3264 -16.3264 -13.4903 -13.4903 -13.4817 -13.4817 -13.4702 -13.4702 -13.4671 -13.4671 -13.4562 -13.4562 -13.4535 -13.4535 -13.3666 -13.3666 -13.3603 -13.3603 -13.3537 -13.3537 -13.3498 -13.3498 -13.3417 -13.3417 -13.3358 -13.3358 -6.7986 -6.7986 -6.5705 -6.5705 -5.7290 -5.7290 -5.5521 -5.5521 -4.9424 -4.9424 -4.6059 -4.6059 -4.2863 -4.2863 -4.2226 -4.2226 -2.3063 -2.3063 -2.1526 -2.1526 -1.3542 -1.3542 -1.1751 -1.1751 2.9845 2.9845 3.1857 3.1857 3.3378 3.3378 3.4661 3.4661 3.6231 3.6231 3.6592 3.6592 3.8499 3.8499 3.9894 3.9894 4.0828 4.0828 4.2402 4.2402 4.3030 4.3030 4.3947 4.3947 4.4855 4.4855 4.6267 4.6267 4.7105 4.7105 4.8219 4.8219 4.9149 4.9149 5.0199 5.0199 5.0815 5.0815 5.2708 5.2708 5.3914 5.3914 5.6093 5.6093 5.7279 5.7279 5.8879 5.8879 6.0641 6.0641 6.1899 6.1899 6.4547 6.4547 6.5377 6.5377 6.6628 6.6628 6.9039 6.9039 7.1848 7.1848 7.4826 7.4826 7.5789 7.5789 7.9357 7.9357 8.9919 8.9919 9.4384 9.4384 9.6498 9.6498 10.0647 10.0647 10.4297 10.4297 10.7932 10.7932 10.8887 10.8887 11.0614 11.0614 11.3045 11.3045 11.5908 11.5908 11.7619 11.7619 11.9450 11.9450 12.1899 12.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1717-0.1701 ( 12563 PWs) bands (ev): -16.4582 -16.4582 -16.4549 -16.4549 -16.4407 -16.4407 -16.4400 -16.4400 -16.3321 -16.3321 -16.3298 -16.3298 -16.3275 -16.3275 -16.3264 -16.3264 -13.4903 -13.4903 -13.4817 -13.4817 -13.4702 -13.4702 -13.4671 -13.4671 -13.4562 -13.4562 -13.4535 -13.4535 -13.3666 -13.3666 -13.3603 -13.3603 -13.3537 -13.3537 -13.3498 -13.3498 -13.3417 -13.3417 -13.3358 -13.3358 -6.7948 -6.7948 -6.5731 -6.5731 -5.7580 -5.7580 -5.5191 -5.5191 -4.9909 -4.9909 -4.4690 -4.4690 -4.3181 -4.3181 -4.2813 -4.2813 -2.3926 -2.3926 -2.0650 -2.0650 -1.3771 -1.3771 -1.1551 -1.1551 2.9595 2.9595 3.2601 3.2601 3.4393 3.4393 3.4718 3.4718 3.6326 3.6326 3.6815 3.6815 3.8238 3.8238 3.9707 3.9707 4.0441 4.0441 4.1263 4.1263 4.2433 4.2433 4.3814 4.3814 4.4464 4.4464 4.5838 4.5838 4.7163 4.7163 4.8098 4.8098 4.8914 4.8914 5.0148 5.0148 5.1397 5.1397 5.2176 5.2176 5.4390 5.4390 5.5666 5.5666 5.7977 5.7977 5.9307 5.9307 6.1046 6.1046 6.1930 6.1930 6.5410 6.5410 6.6128 6.6128 6.7987 6.7987 6.8431 6.8431 7.1088 7.1088 7.3024 7.3024 7.6476 7.6476 7.9836 7.9836 9.0581 9.0581 9.3667 9.3667 9.7364 9.7364 9.8599 9.8599 10.3600 10.3600 10.7150 10.7150 10.8542 10.8542 11.0977 11.0977 11.2948 11.2948 11.6072 11.6072 11.7622 11.7622 12.0215 12.0215 12.3374 12.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 12542 PWs) bands (ev): -16.4565 -16.4565 -16.4547 -16.4547 -16.4403 -16.4403 -16.4400 -16.4400 -16.3312 -16.3312 -16.3302 -16.3302 -16.3261 -16.3261 -16.3257 -16.3257 -13.4918 -13.4918 -13.4885 -13.4885 -13.4654 -13.4654 -13.4641 -13.4641 -13.4537 -13.4537 -13.4527 -13.4527 -13.3662 -13.3662 -13.3635 -13.3635 -13.3526 -13.3526 -13.3502 -13.3502 -13.3369 -13.3369 -13.3354 -13.3354 -6.6069 -6.6069 -6.4814 -6.4814 -5.1860 -5.1860 -4.8852 -4.8852 -4.5370 -4.5370 -4.5042 -4.5042 -4.3767 -4.3767 -4.2512 -4.2512 -2.5236 -2.5236 -2.2417 -2.2417 -1.9959 -1.9959 -1.7607 -1.7607 2.7114 2.7114 2.8293 2.8293 3.2936 3.2936 3.3704 3.3704 3.5228 3.5228 3.5892 3.5892 3.7029 3.7029 3.8036 3.8036 3.8874 3.8874 3.9906 3.9906 4.0829 4.0829 4.1449 4.1449 4.2124 4.2124 4.2903 4.2903 4.4741 4.4741 4.6038 4.6038 4.7141 4.7141 4.8498 4.8498 4.9275 4.9275 4.9936 4.9936 5.1212 5.1212 5.3098 5.3098 5.8212 5.8212 5.8905 5.8905 5.9802 5.9802 6.0412 6.0412 6.1552 6.1552 6.2158 6.2158 6.5172 6.5172 6.6857 6.6857 7.1826 7.1826 7.5081 7.5081 7.8144 7.8144 7.8762 7.8762 9.1922 9.1922 9.4907 9.4907 9.8597 9.8597 9.9743 9.9743 10.5018 10.5018 10.7825 10.7825 10.8550 10.8550 11.0299 11.0299 11.1840 11.1840 11.5222 11.5222 12.0313 12.0313 12.2550 12.2550 12.2952 12.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1268 ( 12538 PWs) bands (ev): -16.4565 -16.4565 -16.4547 -16.4547 -16.4403 -16.4403 -16.4400 -16.4400 -16.3312 -16.3312 -16.3302 -16.3302 -16.3261 -16.3261 -16.3257 -16.3257 -13.4918 -13.4918 -13.4885 -13.4885 -13.4654 -13.4654 -13.4641 -13.4641 -13.4537 -13.4537 -13.4527 -13.4527 -13.3662 -13.3662 -13.3635 -13.3635 -13.3526 -13.3526 -13.3502 -13.3502 -13.3369 -13.3369 -13.3354 -13.3354 -6.6042 -6.6042 -6.4836 -6.4836 -5.1751 -5.1751 -4.9246 -4.9246 -4.5264 -4.5264 -4.4607 -4.4607 -4.3707 -4.3707 -4.2852 -4.2852 -2.5018 -2.5018 -2.3008 -2.3008 -1.9422 -1.9422 -1.7606 -1.7606 2.7717 2.7717 2.8802 2.8802 3.0568 3.0568 3.2187 3.2187 3.3488 3.3488 3.4237 3.4237 3.6307 3.6307 3.8894 3.8894 3.9643 3.9643 4.0427 4.0427 4.1199 4.1199 4.1675 4.1675 4.3119 4.3119 4.3920 4.3920 4.5547 4.5547 4.6491 4.6491 4.7322 4.7322 4.9615 4.9615 5.0668 5.0668 5.1493 5.1493 5.3448 5.3448 5.4513 5.4513 5.6968 5.6968 5.7702 5.7702 5.9537 5.9537 6.0698 6.0698 6.1518 6.1518 6.3549 6.3549 6.4559 6.4559 6.6403 6.6403 6.8550 6.8550 7.3081 7.3081 7.6206 7.6206 7.6901 7.6901 9.2123 9.2123 9.4235 9.4235 9.7442 9.7442 10.1227 10.1227 10.5514 10.5514 10.8335 10.8335 10.9049 10.9049 11.2614 11.2614 11.4102 11.4102 11.6204 11.6204 11.8609 11.8609 12.1831 12.1831 12.6100 12.6100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1717-0.0433 ( 12562 PWs) bands (ev): -16.4565 -16.4565 -16.4547 -16.4547 -16.4402 -16.4402 -16.4400 -16.4400 -16.3312 -16.3312 -16.3302 -16.3302 -16.3261 -16.3261 -16.3257 -16.3257 -13.4919 -13.4919 -13.4887 -13.4887 -13.4652 -13.4652 -13.4639 -13.4639 -13.4538 -13.4538 -13.4528 -13.4528 -13.3662 -13.3662 -13.3635 -13.3635 -13.3526 -13.3526 -13.3502 -13.3502 -13.3369 -13.3369 -13.3354 -13.3354 -6.5896 -6.5896 -6.4893 -6.4893 -5.1382 -5.1382 -4.9669 -4.9669 -4.5440 -4.5440 -4.4769 -4.4769 -4.3588 -4.3588 -4.2884 -4.2884 -2.4646 -2.4646 -2.2857 -2.2857 -2.0054 -2.0054 -1.7640 -1.7640 2.7045 2.7045 2.8422 2.8422 3.1186 3.1186 3.2904 3.2904 3.5143 3.5143 3.6250 3.6250 3.7832 3.7832 3.8631 3.8631 3.9873 3.9873 4.0630 4.0630 4.1297 4.1297 4.2072 4.2072 4.3225 4.3225 4.4652 4.4652 4.5539 4.5539 4.6418 4.6418 4.7599 4.7599 4.8837 4.8837 4.9939 4.9939 5.0634 5.0634 5.2405 5.2405 5.4678 5.4678 5.6102 5.6102 5.7668 5.7668 5.8778 5.8778 6.0024 6.0024 6.1420 6.1420 6.2910 6.2910 6.3690 6.3690 6.6387 6.6387 6.7303 6.7303 6.8286 6.8286 7.4942 7.4942 7.8020 7.8020 9.2846 9.2846 9.5784 9.5784 9.8695 9.8695 10.0556 10.0556 10.4885 10.4885 10.8696 10.8696 11.0401 11.0401 11.2214 11.2214 11.4221 11.4221 11.5448 11.5448 11.9281 11.9281 12.3091 12.3091 12.7804 12.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1717 0.0834 ( 12559 PWs) bands (ev): -16.4565 -16.4565 -16.4547 -16.4547 -16.4402 -16.4402 -16.4400 -16.4400 -16.3312 -16.3312 -16.3302 -16.3302 -16.3261 -16.3261 -16.3257 -16.3257 -13.4919 -13.4919 -13.4887 -13.4887 -13.4652 -13.4652 -13.4639 -13.4639 -13.4538 -13.4538 -13.4528 -13.4528 -13.3662 -13.3662 -13.3635 -13.3635 -13.3526 -13.3526 -13.3502 -13.3502 -13.3369 -13.3369 -13.3354 -13.3354 -6.5879 -6.5879 -6.4913 -6.4913 -5.1255 -5.1255 -4.9727 -4.9727 -4.5904 -4.5904 -4.4335 -4.4335 -4.3614 -4.3614 -4.2936 -4.2936 -2.4571 -2.4571 -2.3024 -2.3024 -1.9787 -1.9787 -1.7650 -1.7650 2.7005 2.7005 2.8701 2.8701 3.1136 3.1136 3.1750 3.1750 3.4326 3.4326 3.5104 3.5104 3.7498 3.7498 3.8790 3.8790 3.9561 3.9561 4.0778 4.0778 4.1616 4.1616 4.2538 4.2538 4.3589 4.3589 4.4502 4.4502 4.5447 4.5447 4.7567 4.7567 4.7953 4.7953 4.9557 4.9557 4.9916 4.9916 5.1454 5.1454 5.2743 5.2743 5.4628 5.4628 5.6394 5.6394 5.7910 5.7910 5.9083 5.9083 6.0053 6.0053 6.2305 6.2305 6.3327 6.3327 6.4391 6.4391 6.6806 6.6806 6.8171 6.8171 6.9418 6.9418 7.1616 7.1616 7.4100 7.4100 9.1881 9.1881 9.5390 9.5390 9.7781 9.7781 9.9433 9.9433 10.5887 10.5887 10.7494 10.7494 11.0687 11.0687 11.2446 11.2446 11.4751 11.4751 11.7224 11.7224 12.0439 12.0439 12.3702 12.3702 12.8107 12.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1717-0.1701 ( 12549 PWs) bands (ev): -16.4565 -16.4565 -16.4547 -16.4547 -16.4402 -16.4402 -16.4400 -16.4400 -16.3312 -16.3312 -16.3302 -16.3302 -16.3261 -16.3261 -16.3257 -16.3257 -13.4919 -13.4919 -13.4887 -13.4887 -13.4652 -13.4652 -13.4639 -13.4639 -13.4538 -13.4538 -13.4528 -13.4528 -13.3662 -13.3662 -13.3635 -13.3635 -13.3526 -13.3526 -13.3502 -13.3502 -13.3369 -13.3369 -13.3354 -13.3354 -6.5872 -6.5872 -6.4916 -6.4916 -5.1332 -5.1332 -4.9644 -4.9644 -4.5898 -4.5898 -4.4530 -4.4530 -4.3739 -4.3739 -4.2585 -4.2585 -2.4875 -2.4875 -2.2679 -2.2679 -2.0000 -2.0000 -1.7512 -1.7512 2.7104 2.7104 2.8647 2.8647 3.0232 3.0232 3.1598 3.1598 3.4196 3.4196 3.5602 3.5602 3.7034 3.7034 3.8367 3.8367 4.0085 4.0085 4.0993 4.0993 4.1819 4.1819 4.3022 4.3022 4.3573 4.3573 4.4992 4.4992 4.6407 4.6407 4.7427 4.7427 4.7997 4.7997 4.8986 4.8986 5.1226 5.1226 5.2053 5.2053 5.3797 5.3797 5.4952 5.4952 5.5325 5.5325 5.7102 5.7102 5.8599 5.8599 5.9981 5.9981 6.0441 6.0441 6.1729 6.1729 6.4670 6.4670 6.6417 6.6417 6.7096 6.7096 6.9632 6.9632 7.3295 7.3295 7.5935 7.5935 9.1285 9.1285 9.2033 9.2033 9.8044 9.8044 10.0646 10.0646 10.6653 10.6653 10.8724 10.8724 11.1646 11.1646 11.2986 11.2986 11.6063 11.6063 11.7666 11.7666 11.9729 11.9729 12.2562 12.2562 12.8259 12.8259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2345 ev ! total energy = -982.26274709 Ry Harris-Foulkes estimate = -982.26274709 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -280.02567559 Ry hartree contribution = 219.13704035 Ry xc contribution = -234.06580752 Ry ewald contribution = -687.30830433 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file AgBi2Se3Cl.save init_run : 5.54s CPU 5.91s WALL ( 1 calls) electrons : 178.86s CPU 187.10s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.68s WALL ( 1 calls) potinit : 0.38s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 143.70s CPU 144.78s WALL ( 14 calls) sum_band : 27.88s CPU 31.60s WALL ( 14 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.23s CPU 0.23s WALL ( 14 calls) newd : 7.16s CPU 10.85s WALL ( 14 calls) mix_rho : 0.17s CPU 0.18s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.58s WALL ( 435 calls) cegterg : 136.35s CPU 137.35s WALL ( 210 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.28s WALL ( 210 calls) addusdens : 6.54s CPU 10.06s WALL ( 14 calls) Called by *egterg: h_psi : 81.72s CPU 82.47s WALL ( 788 calls) s_psi : 11.01s CPU 11.06s WALL ( 788 calls) g_psi : 0.18s CPU 0.21s WALL ( 563 calls) cdiaghg : 24.54s CPU 24.91s WALL ( 758 calls) cegterg:over : 7.25s CPU 7.21s WALL ( 563 calls) cegterg:upda : 5.80s CPU 5.69s WALL ( 563 calls) cegterg:last : 2.64s CPU 2.65s WALL ( 210 calls) cdiaghg:chol : 1.50s CPU 1.58s WALL ( 758 calls) cdiaghg:inve : 1.18s CPU 1.18s WALL ( 758 calls) cdiaghg:para : 2.08s CPU 2.14s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 62.19s CPU 62.93s WALL ( 788 calls) h_psi:vnl : 19.04s CPU 19.03s WALL ( 788 calls) add_vuspsi : 9.78s CPU 9.83s WALL ( 788 calls) General routines calbec : 12.96s CPU 12.92s WALL ( 998 calls) fft : 0.53s CPU 0.58s WALL ( 428 calls) ffts : 0.04s CPU 0.04s WALL ( 112 calls) fftw : 68.17s CPU 68.88s WALL ( 390700 calls) interpolate : 0.18s CPU 0.17s WALL ( 112 calls) Parallel routines fft_scatter : 24.30s CPU 24.52s WALL ( 391240 calls) PWSCF : 3m11.61s CPU 3m22.83s WALL This run was terminated on: 19:14:59 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=