Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:27:22 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 63 25 7 5493 1392 201 Max 64 26 8 5502 1418 209 Sum 4549 1829 509 395747 101135 14795 bravais-lattice index = 14 lattice parameter (alat) = 7.8235 a.u. unit-cell volume = 2399.0166 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 7.823466 celldm(2)= 2.043478 celldm(3)= 2.451691 celldm(4)= 0.000000 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 2.043478 0.000000 ) a(3) = ( 0.000000 0.000000 2.451691 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.489362 -0.000000 ) b(3) = ( 0.000000 0.000000 0.407882 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 S 6.00 32.06500 S( 1.00) Bi 15.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 0.1359606), wk = 0.0444444 k( 3) = ( 0.0000000 0.1631206 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1631206 0.1359606), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1359606), wk = 0.0888889 k( 7) = ( 0.2000000 0.1631206 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1631206 0.1359606), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1359606), wk = 0.0888889 k( 11) = ( 0.4000000 0.1631206 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1631206 0.1359606), wk = 0.0888889 k( 13) = ( 0.0000000 0.1631206 -0.1359606), wk = 0.0444444 k( 14) = ( -0.2000000 0.1631206 -0.1359606), wk = 0.0888889 k( 15) = ( -0.4000000 0.1631206 -0.1359606), 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) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 395747 G-vectors FFT dimensions: ( 54, 120, 135) Smooth grid: 101135 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 392, 134) NL pseudopotentials 1.22 Mb ( 196, 408) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5497) G-vector shells 0.02 Mb ( 2727) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 392, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 111.99613, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 60.4 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 = 8.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.3 secs total energy = -836.17460956 Ry Harris-Foulkes estimate = -836.85284663 Ry estimated scf accuracy < 0.90645850 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 2.9 total cpu time spent up to now is 44.3 secs total energy = -836.26488683 Ry Harris-Foulkes estimate = -837.00649206 Ry estimated scf accuracy < 1.67341628 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 56.8 secs total energy = -836.60580358 Ry Harris-Foulkes estimate = -836.62695114 Ry estimated scf accuracy < 0.04753783 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 2.8 total cpu time spent up to now is 69.5 secs total energy = -836.61637841 Ry Harris-Foulkes estimate = -836.62002910 Ry estimated scf accuracy < 0.00871245 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-06, avg # of iterations = 4.1 total cpu time spent up to now is 83.2 secs total energy = -836.61802941 Ry Harris-Foulkes estimate = -836.61837459 Ry estimated scf accuracy < 0.00074908 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-07, avg # of iterations = 4.5 total cpu time spent up to now is 98.3 secs total energy = -836.61821486 Ry Harris-Foulkes estimate = -836.61823910 Ry estimated scf accuracy < 0.00005779 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 2.5 total cpu time spent up to now is 110.5 secs total energy = -836.61821975 Ry Harris-Foulkes estimate = -836.61823521 Ry estimated scf accuracy < 0.00004755 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 121.6 secs total energy = -836.61822832 Ry Harris-Foulkes estimate = -836.61822933 Ry estimated scf accuracy < 0.00000429 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 132.9 secs total energy = -836.61822897 Ry Harris-Foulkes estimate = -836.61822897 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 3.7 total cpu time spent up to now is 151.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12667 PWs) bands (ev): -17.2648 -17.2648 -17.2646 -17.2646 -17.2644 -17.2644 -17.2643 -17.2643 -17.2490 -17.2490 -17.2488 -17.2488 -17.2455 -17.2455 -17.2453 -17.2453 -14.3034 -14.3034 -14.3026 -14.3026 -14.2996 -14.2996 -14.2989 -14.2989 -14.2870 -14.2870 -14.2858 -14.2858 -14.2785 -14.2785 -14.2780 -14.2780 -14.2707 -14.2707 -14.2703 -14.2703 -14.2558 -14.2558 -14.2553 -14.2553 -7.1551 -7.1551 -6.7404 -6.7404 -5.9393 -5.9393 -5.7449 -5.7449 -5.4393 -5.4393 -5.0249 -5.0249 -4.9989 -4.9989 -4.9923 -4.9923 -2.5669 -2.5669 -2.3605 -2.3605 -1.5075 -1.5075 -1.1966 -1.1966 2.5927 2.5927 2.7436 2.7436 3.2741 3.2741 3.4772 3.4772 3.5321 3.5321 3.9160 3.9160 3.9823 3.9823 4.1091 4.1091 4.2425 4.2425 4.4600 4.4600 4.9262 4.9262 5.1014 5.1014 5.2138 5.2138 5.4167 5.4167 5.5003 5.5003 5.6086 5.6086 5.6471 5.6471 5.6836 5.6836 5.8593 5.8593 6.0018 6.0018 6.1086 6.1086 6.2156 6.2156 6.2704 6.2704 6.5922 6.5922 7.6370 7.6370 8.4418 8.4418 8.7861 8.7861 8.9226 8.9226 9.1317 9.1317 9.8910 9.8910 10.1401 10.1401 10.2377 10.2377 10.4369 10.4369 10.6454 10.6454 10.9462 10.9462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360 ( 12662 PWs) bands (ev): -17.2648 -17.2648 -17.2647 -17.2647 -17.2644 -17.2644 -17.2643 -17.2643 -17.2490 -17.2490 -17.2489 -17.2489 -17.2455 -17.2455 -17.2454 -17.2454 -14.3032 -14.3032 -14.3028 -14.3028 -14.2994 -14.2994 -14.2990 -14.2990 -14.2867 -14.2867 -14.2861 -14.2861 -14.2783 -14.2783 -14.2781 -14.2781 -14.2706 -14.2706 -14.2704 -14.2704 -14.2557 -14.2557 -14.2554 -14.2554 -7.0728 -7.0728 -6.8718 -6.8718 -5.9024 -5.9024 -5.8014 -5.8014 -5.2627 -5.2627 -5.0786 -5.0786 -5.0322 -5.0322 -4.9859 -4.9859 -2.5773 -2.5773 -2.4745 -2.4745 -1.3744 -1.3744 -1.2208 -1.2208 2.5564 2.5564 2.6413 2.6413 3.3140 3.3140 3.4782 3.4782 3.7685 3.7685 3.8912 3.8912 3.9481 3.9481 4.0912 4.0912 4.3296 4.3296 4.5323 4.5323 4.7521 4.7521 4.9009 4.9009 5.2022 5.2022 5.2907 5.2907 5.4688 5.4688 5.5615 5.5615 5.6625 5.6625 5.7377 5.7377 5.9163 5.9163 6.0005 6.0005 6.2086 6.2086 6.3878 6.3878 6.5451 6.5451 6.5583 6.5583 7.7180 7.7180 8.0112 8.0112 8.8469 8.8469 8.9055 8.9055 9.1974 9.1974 9.4992 9.4992 10.1027 10.1027 10.2571 10.2571 10.5658 10.5658 10.6379 10.6379 11.0308 11.0308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631-0.0000 ( 12678 PWs) bands (ev): -17.2648 -17.2648 -17.2647 -17.2647 -17.2644 -17.2644 -17.2643 -17.2643 -17.2490 -17.2490 -17.2489 -17.2489 -17.2455 -17.2455 -17.2454 -17.2454 -14.3032 -14.3032 -14.3028 -14.3028 -14.2994 -14.2994 -14.2990 -14.2990 -14.2867 -14.2867 -14.2861 -14.2861 -14.2784 -14.2784 -14.2781 -14.2781 -14.2706 -14.2706 -14.2704 -14.2704 -14.2557 -14.2557 -14.2554 -14.2554 -7.0575 -7.0575 -6.8470 -6.8470 -5.8826 -5.8826 -5.7969 -5.7969 -5.4748 -5.4748 -5.3405 -5.3405 -4.8399 -4.8399 -4.7781 -4.7781 -2.5273 -2.5273 -2.4215 -2.4215 -1.3811 -1.3811 -1.2288 -1.2288 2.4511 2.4511 2.5191 2.5191 3.2771 3.2771 3.3392 3.3392 3.6713 3.6713 3.7826 3.7826 4.1738 4.1738 4.2416 4.2416 4.2809 4.2809 4.5215 4.5215 4.7097 4.7097 5.0118 5.0118 5.1491 5.1491 5.3212 5.3212 5.4664 5.4664 5.4878 5.4878 5.6036 5.6036 5.6854 5.6854 5.9393 5.9393 5.9948 5.9948 6.3740 6.3740 6.4137 6.4137 6.5884 6.5884 6.6493 6.6493 7.9165 7.9165 8.2159 8.2159 8.7219 8.7219 8.8944 8.8944 9.3277 9.3277 9.7854 9.7854 10.0161 10.0161 10.2554 10.2554 10.4557 10.4557 10.4953 10.4953 10.8806 10.8807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631 0.1360 ( 12650 PWs) bands (ev): -17.2648 -17.2648 -17.2647 -17.2647 -17.2644 -17.2644 -17.2643 -17.2643 -17.2490 -17.2490 -17.2489 -17.2489 -17.2454 -17.2454 -17.2454 -17.2454 -14.3031 -14.3031 -14.3029 -14.3029 -14.2993 -14.2993 -14.2991 -14.2991 -14.2866 -14.2866 -14.2863 -14.2863 -14.2783 -14.2783 -14.2782 -14.2782 -14.2706 -14.2706 -14.2704 -14.2704 -14.2556 -14.2556 -14.2555 -14.2555 -6.9994 -6.9994 -6.8897 -6.8897 -5.9935 -5.9935 -5.9175 -5.9175 -5.2504 -5.2504 -5.1646 -5.1646 -4.8950 -4.8950 -4.8716 -4.8716 -2.5615 -2.5615 -2.5082 -2.5082 -1.3014 -1.3014 -1.2262 -1.2262 2.4743 2.4743 2.5436 2.5436 3.3689 3.3689 3.4204 3.4204 3.6796 3.6796 3.8325 3.8325 3.9527 3.9527 4.0658 4.0658 4.3170 4.3170 4.4727 4.4727 4.6255 4.6255 4.7722 4.7722 5.2282 5.2282 5.3595 5.3595 5.5079 5.5079 5.6393 5.6393 5.7558 5.7558 5.8858 5.8858 5.9494 5.9494 6.0596 6.0596 6.3275 6.3275 6.3893 6.3893 6.5409 6.5409 6.6592 6.6592 7.8548 7.8548 7.9795 7.9795 8.8489 8.8489 8.9388 8.9388 9.3244 9.3244 9.5274 9.5274 10.1187 10.1187 10.2320 10.2320 10.3517 10.3517 10.4746 10.4746 11.0310 11.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12647 PWs) bands (ev): -17.2658 -17.2658 -17.2658 -17.2658 -17.2642 -17.2642 -17.2642 -17.2642 -17.2477 -17.2477 -17.2474 -17.2474 -17.2446 -17.2446 -17.2444 -17.2444 -14.3068 -14.3068 -14.3064 -14.3064 -14.2986 -14.2986 -14.2985 -14.2985 -14.2872 -14.2872 -14.2865 -14.2865 -14.2786 -14.2786 -14.2782 -14.2782 -14.2658 -14.2658 -14.2656 -14.2656 -14.2560 -14.2560 -14.2555 -14.2555 -6.8706 -6.8706 -6.4654 -6.4654 -5.7154 -5.7154 -5.5259 -5.5259 -5.2880 -5.2880 -4.9049 -4.9049 -4.8861 -4.8861 -4.8810 -4.8810 -2.9020 -2.9020 -2.8761 -2.8761 -1.8429 -1.8429 -1.5888 -1.5888 2.3438 2.3438 2.5984 2.5984 2.6651 2.6651 3.0588 3.0588 3.1582 3.1582 3.6903 3.6903 3.7442 3.7442 3.8125 3.8125 3.9873 3.9873 4.1679 4.1679 4.3008 4.3008 4.3572 4.3572 4.8504 4.8504 5.1914 5.1914 5.2595 5.2595 5.5332 5.5332 5.8347 5.8347 5.8995 5.8995 6.0376 6.0376 6.2253 6.2253 6.3070 6.3070 6.4180 6.4180 6.5917 6.5917 6.7485 6.7485 8.0009 8.0009 8.5136 8.5136 9.1440 9.1440 9.4199 9.4199 9.7087 9.7087 9.9830 9.9830 10.0922 10.0922 10.4813 10.4813 10.5658 10.5658 10.9699 10.9699 11.3140 11.3142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360 ( 12642 PWs) bands (ev): -17.2658 -17.2658 -17.2658 -17.2658 -17.2642 -17.2642 -17.2642 -17.2642 -17.2476 -17.2476 -17.2475 -17.2475 -17.2446 -17.2446 -17.2444 -17.2444 -14.3067 -14.3067 -14.3065 -14.3065 -14.2986 -14.2986 -14.2985 -14.2985 -14.2871 -14.2871 -14.2867 -14.2867 -14.2786 -14.2786 -14.2782 -14.2782 -14.2658 -14.2658 -14.2656 -14.2656 -14.2559 -14.2559 -14.2555 -14.2555 -6.7903 -6.7903 -6.5940 -6.5940 -5.6804 -5.6804 -5.5825 -5.5825 -5.1307 -5.1307 -4.9576 -4.9576 -4.8952 -4.8952 -4.8805 -4.8805 -2.9297 -2.9297 -2.9153 -2.9153 -1.7576 -1.7576 -1.6314 -1.6314 2.3002 2.3002 2.5411 2.5411 2.7430 2.7430 3.0215 3.0215 3.1700 3.1700 3.5030 3.5030 3.5741 3.5741 3.8100 3.8100 4.1127 4.1127 4.2714 4.2714 4.5788 4.5788 4.6332 4.6332 4.9129 4.9129 5.1439 5.1439 5.4201 5.4201 5.4706 5.4706 5.6766 5.6766 5.8524 5.8524 5.9905 5.9905 6.1049 6.1049 6.2814 6.2814 6.3830 6.3830 6.4191 6.4191 6.6153 6.6153 8.0854 8.0854 8.5000 8.5000 9.1381 9.1381 9.3406 9.3406 9.7372 9.7372 10.1720 10.1720 10.4819 10.4819 10.5702 10.5702 10.6760 10.6760 10.8299 10.8299 11.1730 11.1730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631-0.0000 ( 12643 PWs) bands (ev): -17.2658 -17.2658 -17.2658 -17.2658 -17.2642 -17.2642 -17.2641 -17.2641 -17.2477 -17.2477 -17.2475 -17.2475 -17.2446 -17.2446 -17.2444 -17.2444 -14.3067 -14.3067 -14.3065 -14.3065 -14.2986 -14.2986 -14.2985 -14.2985 -14.2871 -14.2871 -14.2866 -14.2866 -14.2785 -14.2785 -14.2783 -14.2783 -14.2658 -14.2658 -14.2656 -14.2656 -14.2558 -14.2558 -14.2556 -14.2556 -6.7752 -6.7752 -6.5694 -6.5694 -5.6622 -5.6622 -5.5783 -5.5783 -5.3178 -5.3178 -5.1890 -5.1890 -4.7440 -4.7440 -4.6899 -4.6899 -2.9001 -2.9001 -2.8841 -2.8841 -1.7570 -1.7570 -1.6330 -1.6330 2.4080 2.4080 2.5515 2.5515 2.7475 2.7475 3.0171 3.0171 3.2032 3.2032 3.3788 3.3788 3.4844 3.4844 3.5962 3.5962 3.9908 3.9908 4.2114 4.2114 4.3722 4.3722 4.6188 4.6188 4.9703 4.9703 5.2054 5.2054 5.5180 5.5180 5.7213 5.7213 5.8171 5.8171 5.8924 5.8924 5.9769 5.9769 6.1448 6.1448 6.2513 6.2513 6.4321 6.4321 6.5401 6.5401 6.6944 6.6944 7.9649 7.9649 8.4335 8.4335 9.1401 9.1401 9.3264 9.3264 9.8504 9.8504 9.9477 9.9477 10.3532 10.3532 10.5183 10.5183 10.6310 10.6310 10.8330 10.8330 11.2475 11.2475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631 0.1360 ( 12644 PWs) bands (ev): -17.2658 -17.2658 -17.2658 -17.2658 -17.2642 -17.2642 -17.2642 -17.2642 -17.2476 -17.2476 -17.2475 -17.2475 -17.2446 -17.2446 -17.2445 -17.2445 -14.3067 -14.3067 -14.3065 -14.3065 -14.2986 -14.2986 -14.2985 -14.2985 -14.2870 -14.2870 -14.2867 -14.2867 -14.2785 -14.2785 -14.2783 -14.2783 -14.2658 -14.2658 -14.2656 -14.2656 -14.2558 -14.2558 -14.2556 -14.2556 -6.7185 -6.7185 -6.6112 -6.6112 -5.7674 -5.7674 -5.6953 -5.6953 -5.1161 -5.1161 -5.0403 -5.0403 -4.7834 -4.7834 -4.7618 -4.7618 -2.9250 -2.9250 -2.9161 -2.9161 -1.7174 -1.7174 -1.6558 -1.6558 2.3138 2.3138 2.4965 2.4965 2.7114 2.7114 2.9448 2.9448 3.2658 3.2658 3.4820 3.4820 3.6264 3.6264 3.8226 3.8226 4.1318 4.1318 4.2268 4.2268 4.4321 4.4321 4.5975 4.5975 4.8284 4.8284 5.0500 5.0500 5.3202 5.3202 5.4608 5.4608 5.8580 5.8580 5.9614 5.9614 6.0476 6.0476 6.1737 6.1737 6.3166 6.3166 6.3640 6.3640 6.4417 6.4417 6.5950 6.5950 8.2044 8.2044 8.4947 8.4947 9.1663 9.1663 9.2729 9.2729 9.8805 9.8805 10.0855 10.0855 10.4030 10.4030 10.5081 10.5081 10.7779 10.7779 10.9267 10.9267 11.1897 11.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12605 PWs) bands (ev): -17.2666 -17.2666 -17.2665 -17.2665 -17.2656 -17.2656 -17.2655 -17.2655 -17.2448 -17.2448 -17.2446 -17.2446 -17.2435 -17.2435 -17.2432 -17.2432 -14.3117 -14.3117 -14.3113 -14.3113 -14.3079 -14.3079 -14.3075 -14.3075 -14.2823 -14.2823 -14.2819 -14.2819 -14.2791 -14.2791 -14.2788 -14.2788 -14.2560 -14.2560 -14.2558 -14.2558 -14.2535 -14.2535 -14.2532 -14.2532 -6.0723 -6.0723 -5.7137 -5.7137 -5.2768 -5.2768 -5.0982 -5.0982 -5.0054 -5.0054 -4.9412 -4.9412 -4.8796 -4.8796 -4.8179 -4.8179 -3.4184 -3.4184 -3.4025 -3.4025 -2.7864 -2.7864 -2.6218 -2.6218 2.0379 2.0379 2.1018 2.1018 2.2062 2.2062 2.3953 2.3953 2.7536 2.7536 2.9323 2.9323 3.2999 3.2999 3.6473 3.6473 3.9861 3.9861 4.1896 4.1896 4.3021 4.3021 4.5375 4.5375 4.7678 4.7678 4.9208 4.9208 5.2320 5.2320 5.3370 5.3370 5.3725 5.3725 5.7302 5.7302 5.7443 5.7443 5.9742 5.9742 6.0968 6.0968 6.3220 6.3220 6.3288 6.3288 6.4124 6.4124 8.5447 8.5447 8.8756 8.8756 8.9872 8.9872 9.3426 9.3426 10.3074 10.3074 10.4966 10.4966 10.7402 10.7402 10.9582 10.9582 11.2622 11.2622 11.4957 11.4957 11.6626 11.6626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360 ( 12625 PWs) bands (ev): -17.2666 -17.2666 -17.2664 -17.2664 -17.2656 -17.2656 -17.2655 -17.2655 -17.2448 -17.2448 -17.2446 -17.2446 -17.2435 -17.2435 -17.2433 -17.2433 -14.3117 -14.3117 -14.3113 -14.3113 -14.3079 -14.3079 -14.3075 -14.3075 -14.2822 -14.2822 -14.2820 -14.2820 -14.2791 -14.2791 -14.2788 -14.2788 -14.2561 -14.2561 -14.2557 -14.2557 -14.2536 -14.2536 -14.2531 -14.2531 -6.0026 -6.0026 -5.8309 -5.8309 -5.2272 -5.2272 -5.1429 -5.1429 -4.9830 -4.9830 -4.9215 -4.9215 -4.8742 -4.8742 -4.8128 -4.8128 -3.4218 -3.4218 -3.4141 -3.4141 -2.7436 -2.7436 -2.6618 -2.6618 2.0633 2.0633 2.1335 2.1335 2.3260 2.3260 2.5778 2.5778 2.7699 2.7699 2.8162 2.8162 3.1155 3.1155 3.2793 3.2793 3.8622 3.8622 4.0857 4.0857 4.3293 4.3293 4.5475 4.5475 4.7591 4.7591 5.0123 5.0123 5.4104 5.4104 5.5069 5.5069 5.6501 5.6501 5.6935 5.6935 5.8479 5.8479 5.9363 5.9363 6.0229 6.0229 6.1026 6.1026 6.5251 6.5251 6.6731 6.6731 8.3808 8.3808 8.7859 8.7859 8.9243 8.9243 9.2437 9.2437 10.0404 10.0404 10.1794 10.1794 10.6484 10.6484 10.9522 10.9522 11.3801 11.3801 11.5670 11.5670 11.8141 11.8142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631-0.0000 ( 12605 PWs) bands (ev): -17.2665 -17.2665 -17.2665 -17.2665 -17.2656 -17.2656 -17.2655 -17.2655 -17.2448 -17.2448 -17.2446 -17.2446 -17.2435 -17.2435 -17.2433 -17.2433 -14.3116 -14.3116 -14.3114 -14.3114 -14.3078 -14.3078 -14.3076 -14.3076 -14.2822 -14.2822 -14.2820 -14.2820 -14.2791 -14.2791 -14.2788 -14.2788 -14.2560 -14.2560 -14.2558 -14.2558 -14.2535 -14.2535 -14.2532 -14.2532 -5.9877 -5.9877 -5.8054 -5.8054 -5.2410 -5.2410 -5.1672 -5.1672 -5.0249 -5.0249 -4.9884 -4.9884 -4.8089 -4.8089 -4.7931 -4.7931 -3.4147 -3.4147 -3.4044 -3.4044 -2.7446 -2.7446 -2.6635 -2.6635 2.0998 2.0998 2.1456 2.1456 2.2132 2.2132 2.3510 2.3510 2.9572 2.9572 3.1841 3.1841 3.3211 3.3211 3.4833 3.4833 3.7452 3.7452 3.9081 3.9081 4.3993 4.3993 4.6007 4.6007 4.7076 4.7076 4.9977 4.9977 5.1761 5.1761 5.2872 5.2872 5.5246 5.5246 5.6263 5.6263 5.7952 5.7952 5.9793 5.9793 6.0316 6.0316 6.1063 6.1063 6.2842 6.2842 6.3501 6.3501 8.5578 8.5578 8.6338 8.6338 9.1832 9.1832 9.4267 9.4267 10.4069 10.4069 10.6347 10.6347 10.8093 10.8093 10.9917 10.9917 11.2844 11.2844 11.5165 11.5165 11.6792 11.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631 0.1360 ( 12615 PWs) bands (ev): -17.2665 -17.2665 -17.2665 -17.2665 -17.2656 -17.2656 -17.2655 -17.2655 -17.2448 -17.2448 -17.2446 -17.2446 -17.2434 -17.2434 -17.2433 -17.2433 -14.3116 -14.3116 -14.3114 -14.3114 -14.3078 -14.3078 -14.3076 -14.3076 -14.2822 -14.2822 -14.2820 -14.2820 -14.2790 -14.2790 -14.2788 -14.2788 -14.2561 -14.2561 -14.2559 -14.2559 -14.2534 -14.2534 -14.2532 -14.2532 -5.9389 -5.9389 -5.8440 -5.8440 -5.2863 -5.2863 -5.2397 -5.2397 -4.9505 -4.9505 -4.9010 -4.9010 -4.8510 -4.8510 -4.8066 -4.8066 -3.4062 -3.4062 -3.3964 -3.3964 -2.7315 -2.7315 -2.6899 -2.6899 2.1067 2.1067 2.1421 2.1421 2.2969 2.2969 2.4235 2.4235 2.9417 2.9417 3.0598 3.0598 3.1734 3.1734 3.2587 3.2587 3.8622 3.8622 4.0409 4.0409 4.4359 4.4359 4.6341 4.6341 4.8082 4.8082 4.9501 4.9501 5.1305 5.1305 5.2907 5.2907 5.4196 5.4196 5.5954 5.5954 5.7096 5.7096 5.8885 5.8885 6.1138 6.1138 6.2838 6.2838 6.3465 6.3465 6.5478 6.5478 8.5747 8.5747 8.8505 8.8505 9.0680 9.0680 9.3194 9.3194 10.2807 10.2807 10.3834 10.3834 10.6601 10.6601 10.9058 10.9058 11.4045 11.4045 11.5848 11.5848 11.7064 11.7064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631-0.1360 ( 12650 PWs) bands (ev): -17.2648 -17.2648 -17.2647 -17.2647 -17.2644 -17.2644 -17.2643 -17.2643 -17.2490 -17.2490 -17.2489 -17.2489 -17.2454 -17.2454 -17.2454 -17.2454 -14.3031 -14.3031 -14.3029 -14.3029 -14.2993 -14.2993 -14.2991 -14.2991 -14.2866 -14.2866 -14.2863 -14.2863 -14.2783 -14.2783 -14.2782 -14.2782 -14.2706 -14.2706 -14.2704 -14.2704 -14.2556 -14.2556 -14.2554 -14.2554 -6.9994 -6.9994 -6.8897 -6.8897 -5.9935 -5.9935 -5.9175 -5.9175 -5.2503 -5.2503 -5.1646 -5.1646 -4.8951 -4.8951 -4.8715 -4.8715 -2.5615 -2.5615 -2.5082 -2.5082 -1.3014 -1.3014 -1.2262 -1.2262 2.4743 2.4743 2.5437 2.5437 3.3689 3.3689 3.4204 3.4204 3.6797 3.6797 3.8325 3.8325 3.9527 3.9527 4.0658 4.0658 4.3169 4.3169 4.4727 4.4727 4.6255 4.6255 4.7722 4.7722 5.2282 5.2282 5.3595 5.3595 5.5079 5.5079 5.6393 5.6393 5.7558 5.7558 5.8858 5.8858 5.9494 5.9494 6.0596 6.0596 6.3275 6.3275 6.3893 6.3893 6.5409 6.5409 6.6592 6.6592 7.8548 7.8548 7.9795 7.9795 8.8490 8.8490 8.9387 8.9387 9.3244 9.3244 9.5274 9.5274 10.1187 10.1187 10.2320 10.2320 10.3517 10.3517 10.4746 10.4746 11.0311 11.0311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631-0.1360 ( 12644 PWs) bands (ev): -17.2658 -17.2658 -17.2658 -17.2658 -17.2642 -17.2642 -17.2642 -17.2642 -17.2476 -17.2476 -17.2475 -17.2475 -17.2446 -17.2446 -17.2445 -17.2445 -14.3067 -14.3067 -14.3065 -14.3065 -14.2986 -14.2986 -14.2985 -14.2985 -14.2870 -14.2870 -14.2867 -14.2867 -14.2785 -14.2785 -14.2783 -14.2783 -14.2658 -14.2658 -14.2656 -14.2656 -14.2558 -14.2558 -14.2556 -14.2556 -6.7185 -6.7185 -6.6112 -6.6112 -5.7674 -5.7674 -5.6953 -5.6953 -5.1161 -5.1161 -5.0403 -5.0403 -4.7834 -4.7834 -4.7617 -4.7617 -2.9250 -2.9250 -2.9161 -2.9161 -1.7174 -1.7174 -1.6558 -1.6558 2.3138 2.3138 2.4965 2.4965 2.7114 2.7114 2.9448 2.9448 3.2658 3.2658 3.4820 3.4820 3.6264 3.6264 3.8226 3.8226 4.1318 4.1318 4.2268 4.2268 4.4321 4.4321 4.5975 4.5975 4.8284 4.8284 5.0500 5.0500 5.3202 5.3202 5.4608 5.4608 5.8580 5.8580 5.9614 5.9614 6.0476 6.0476 6.1737 6.1737 6.3166 6.3166 6.3640 6.3640 6.4417 6.4417 6.5950 6.5950 8.2044 8.2044 8.4947 8.4947 9.1662 9.1662 9.2729 9.2729 9.8805 9.8805 10.0855 10.0855 10.4030 10.4030 10.5080 10.5080 10.7779 10.7779 10.9267 10.9267 11.1897 11.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1631-0.1360 ( 12615 PWs) bands (ev): -17.2665 -17.2665 -17.2665 -17.2665 -17.2656 -17.2656 -17.2655 -17.2655 -17.2448 -17.2448 -17.2446 -17.2446 -17.2434 -17.2434 -17.2433 -17.2433 -14.3116 -14.3116 -14.3114 -14.3114 -14.3078 -14.3078 -14.3076 -14.3076 -14.2822 -14.2822 -14.2820 -14.2820 -14.2790 -14.2790 -14.2788 -14.2788 -14.2561 -14.2561 -14.2559 -14.2559 -14.2534 -14.2534 -14.2532 -14.2532 -5.9389 -5.9389 -5.8441 -5.8441 -5.2863 -5.2863 -5.2398 -5.2398 -4.9506 -4.9506 -4.9010 -4.9010 -4.8509 -4.8509 -4.8067 -4.8067 -3.4062 -3.4062 -3.3963 -3.3963 -2.7315 -2.7315 -2.6899 -2.6899 2.1067 2.1067 2.1421 2.1421 2.2969 2.2969 2.4235 2.4235 2.9417 2.9417 3.0597 3.0597 3.1734 3.1734 3.2587 3.2587 3.8622 3.8622 4.0409 4.0409 4.4359 4.4359 4.6341 4.6341 4.8083 4.8083 4.9501 4.9501 5.1305 5.1305 5.2907 5.2907 5.4196 5.4196 5.5954 5.5954 5.7096 5.7096 5.8885 5.8885 6.1138 6.1138 6.2839 6.2839 6.3465 6.3465 6.5478 6.5478 8.5747 8.5747 8.8505 8.8505 9.0680 9.0680 9.3194 9.3194 10.2807 10.2807 10.3834 10.3834 10.6601 10.6601 10.9058 10.9058 11.4045 11.4045 11.5848 11.5848 11.7064 11.7064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2890 ev ! total energy = -836.61822901 Ry Harris-Foulkes estimate = -836.61822902 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -306.01466187 Ry hartree contribution = 208.70056078 Ry xc contribution = -212.68442945 Ry ewald contribution = -526.61969847 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiSI.save init_run : 4.40s CPU 4.63s WALL ( 1 calls) electrons : 137.21s CPU 142.67s WALL ( 1 calls) Called by init_run: wfcinit : 3.59s CPU 3.65s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 114.45s CPU 116.64s WALL ( 11 calls) sum_band : 19.77s CPU 21.49s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.14s CPU 0.15s WALL ( 11 calls) newd : 2.84s CPU 4.46s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 345 calls) cegterg : 110.15s CPU 112.11s WALL ( 165 calls) Called by sum_band: sum_band:bec : 2.41s CPU 2.40s WALL ( 165 calls) addusdens : 2.00s CPU 3.57s WALL ( 11 calls) Called by *egterg: h_psi : 71.22s CPU 72.34s WALL ( 655 calls) s_psi : 7.39s CPU 7.32s WALL ( 655 calls) g_psi : 0.07s CPU 0.07s WALL ( 475 calls) cdiaghg : 24.56s CPU 24.72s WALL ( 625 calls) cegterg:over : 4.21s CPU 4.16s WALL ( 475 calls) cegterg:upda : 2.53s CPU 2.50s WALL ( 475 calls) cegterg:last : 1.17s CPU 1.16s WALL ( 165 calls) cdiaghg:chol : 0.85s CPU 0.94s WALL ( 625 calls) cdiaghg:inve : 0.81s CPU 0.76s WALL ( 625 calls) cdiaghg:para : 1.54s CPU 1.61s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 59.44s CPU 60.35s WALL ( 655 calls) h_psi:vnl : 11.67s CPU 11.88s WALL ( 655 calls) add_vuspsi : 6.00s CPU 6.23s WALL ( 655 calls) General routines calbec : 7.87s CPU 7.83s WALL ( 820 calls) fft : 0.44s CPU 0.43s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 68.88s CPU 69.83s WALL ( 270664 calls) interpolate : 0.15s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 48.46s CPU 49.29s WALL ( 271087 calls) PWSCF : 2m31.02s CPU 2m39.41s WALL This run was terminated on: 2:30: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=