Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:11 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 71 37 10 4870 1794 268 Max 73 38 11 4878 1814 277 Sum 2587 1345 379 175427 65041 9789 bravais-lattice index = 14 lattice parameter (alat) = 9.0518 a.u. unit-cell volume = 1063.3380 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 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)= 9.051787 celldm(2)= 1.000000 celldm(3)= 1.655532 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.655532 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.604035 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2013451), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2013451), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2013451), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2013451), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2013451), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2013451), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2013451), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2013451), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2013451), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2013451), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 175427 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 65041 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 464, 72) NL pseudopotentials 0.46 Mb ( 232, 130) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4872) G-vector shells 0.02 Mb ( 2392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 464, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.29 Mb ( 130, 2, 72) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 59.98884, renormalised to 60.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 7.6 total cpu time spent up to now is 15.7 secs total energy = -633.41217005 Ry Harris-Foulkes estimate = -633.43065313 Ry estimated scf accuracy < 0.06188689 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.7 secs total energy = -633.41308789 Ry Harris-Foulkes estimate = -633.42508976 Ry estimated scf accuracy < 0.02065464 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 5.0 total cpu time spent up to now is 25.2 secs total energy = -633.41619452 Ry Harris-Foulkes estimate = -633.42697494 Ry estimated scf accuracy < 0.02845040 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 3.5 total cpu time spent up to now is 29.6 secs total energy = -633.42155737 Ry Harris-Foulkes estimate = -633.42190807 Ry estimated scf accuracy < 0.00105363 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 5.0 total cpu time spent up to now is 34.9 secs total energy = -633.42177824 Ry Harris-Foulkes estimate = -633.42177749 Ry estimated scf accuracy < 0.00001613 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 3.6 total cpu time spent up to now is 39.7 secs total energy = -633.42178405 Ry Harris-Foulkes estimate = -633.42178376 Ry estimated scf accuracy < 0.00000045 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-10, avg # of iterations = 3.4 total cpu time spent up to now is 45.1 secs total energy = -633.42178420 Ry Harris-Foulkes estimate = -633.42178418 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 3.5 total cpu time spent up to now is 49.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8125 PWs) bands (ev): -68.6020 -68.6020 -68.6013 -68.6013 -35.5443 -35.5443 -35.5403 -35.5403 -35.2572 -35.2572 -35.2559 -35.2559 -35.2532 -35.2532 -35.2516 -35.2516 -28.4041 -28.4041 -15.8012 -15.8012 -15.7985 -15.7985 -15.7924 -15.7924 -15.7916 -15.7916 -12.8459 -12.8459 -12.8446 -12.8446 -12.8232 -12.8232 -12.8184 -12.8184 -12.8180 -12.8180 -12.8162 -12.8162 -11.1782 -11.1782 -10.0479 -10.0479 -10.0170 -10.0170 -3.3731 -3.3731 -2.5863 -2.5863 3.3850 3.3850 5.8856 5.8856 5.9592 5.9592 6.8685 6.8685 7.8489 7.8489 8.1036 8.1036 8.1384 8.1384 8.8322 8.8322 9.7365 9.7365 10.2999 10.2999 10.3110 10.3110 10.5604 10.5605 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 0.7820 0.7820 0.2173 0.2173 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 0.2013 ( 8076 PWs) bands (ev): -68.6020 -68.6020 -68.6013 -68.6013 -35.5442 -35.5442 -35.5403 -35.5403 -35.2571 -35.2571 -35.2558 -35.2558 -35.2531 -35.2531 -35.2517 -35.2517 -28.4041 -28.4041 -15.8008 -15.8008 -15.7982 -15.7982 -15.7925 -15.7925 -15.7914 -15.7914 -12.8485 -12.8485 -12.8416 -12.8416 -12.8238 -12.8238 -12.8180 -12.8180 -12.8171 -12.8171 -12.8161 -12.8161 -11.1783 -11.1783 -10.0482 -10.0482 -10.0170 -10.0170 -3.2679 -3.2679 -2.7326 -2.7326 3.8751 3.8751 5.2911 5.2911 6.0807 6.0807 6.7710 6.7710 7.0763 7.0763 7.6752 7.6752 8.6637 8.6637 9.1089 9.1089 10.0824 10.0824 10.1129 10.1129 10.5988 10.5988 11.1640 11.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 8129 PWs) bands (ev): -68.6019 -68.6019 -68.6013 -68.6013 -35.5440 -35.5440 -35.5406 -35.5406 -35.2571 -35.2571 -35.2559 -35.2559 -35.2531 -35.2531 -35.2518 -35.2518 -28.4036 -28.4036 -15.8010 -15.8010 -15.7985 -15.7985 -15.7921 -15.7921 -15.7913 -15.7913 -12.8461 -12.8461 -12.8437 -12.8437 -12.8237 -12.8237 -12.8186 -12.8186 -12.8170 -12.8170 -12.8153 -12.8153 -11.1814 -11.1814 -10.0482 -10.0482 -10.0266 -10.0266 -3.2432 -3.2432 -2.5512 -2.5512 3.5636 3.5636 5.1147 5.1147 5.5160 5.5160 6.3694 6.3694 6.8161 6.8161 7.6436 7.6436 9.1168 9.1168 9.2846 9.2846 10.1190 10.1190 10.5211 10.5211 10.5744 10.5744 10.9405 10.9405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2013 ( 8117 PWs) bands (ev): -68.6019 -68.6019 -68.6013 -68.6013 -35.5440 -35.5440 -35.5405 -35.5405 -35.2571 -35.2571 -35.2559 -35.2559 -35.2531 -35.2531 -35.2518 -35.2518 -28.4036 -28.4036 -15.8008 -15.8008 -15.7985 -15.7985 -15.7921 -15.7921 -15.7912 -15.7912 -12.8475 -12.8475 -12.8420 -12.8420 -12.8238 -12.8238 -12.8186 -12.8186 -12.8169 -12.8169 -12.8153 -12.8153 -11.1815 -11.1815 -10.0484 -10.0484 -10.0266 -10.0266 -3.1557 -3.1557 -2.6676 -2.6676 3.8989 3.8989 4.8410 4.8410 5.6272 5.6272 6.2374 6.2374 6.8144 6.8144 7.1662 7.1662 9.0543 9.0543 9.7094 9.7094 10.3485 10.3485 10.5389 10.5389 10.6594 10.6594 10.8379 10.8379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 8143 PWs) bands (ev): -68.6018 -68.6018 -68.6014 -68.6014 -35.5435 -35.5435 -35.5412 -35.5412 -35.2571 -35.2571 -35.2559 -35.2559 -35.2531 -35.2531 -35.2519 -35.2519 -28.4027 -28.4027 -15.8006 -15.8006 -15.7987 -15.7987 -15.7915 -15.7915 -15.7906 -15.7906 -12.8460 -12.8460 -12.8421 -12.8421 -12.8253 -12.8253 -12.8189 -12.8189 -12.8148 -12.8148 -12.8138 -12.8138 -11.1881 -11.1881 -10.0592 -10.0592 -10.0346 -10.0346 -2.9314 -2.9314 -2.5022 -2.5022 3.7127 3.7127 4.0248 4.0248 4.9721 4.9721 5.9067 5.9067 6.2096 6.2096 7.0152 7.0152 8.5094 8.5094 9.7578 9.7578 10.5993 10.5993 10.8897 10.8897 11.0523 11.0523 11.6298 11.6298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2013 ( 8146 PWs) bands (ev): -68.6018 -68.6018 -68.6014 -68.6014 -35.5435 -35.5435 -35.5412 -35.5412 -35.2571 -35.2571 -35.2559 -35.2559 -35.2531 -35.2531 -35.2519 -35.2519 -28.4027 -28.4027 -15.8005 -15.8005 -15.7988 -15.7988 -15.7915 -15.7915 -15.7907 -15.7907 -12.8463 -12.8463 -12.8421 -12.8421 -12.8242 -12.8242 -12.8197 -12.8197 -12.8149 -12.8149 -12.8137 -12.8137 -11.1881 -11.1881 -10.0593 -10.0593 -10.0346 -10.0346 -2.8854 -2.8854 -2.5561 -2.5561 3.6925 3.6925 3.9391 3.9391 5.2647 5.2647 5.7617 5.7617 6.3744 6.3744 6.9586 6.9586 8.5509 8.5509 9.6120 9.6120 10.1354 10.1354 10.6382 10.6383 11.1375 11.1375 11.6410 11.6410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8132 PWs) bands (ev): -68.6017 -68.6017 -68.6015 -68.6015 -35.5430 -35.5430 -35.5417 -35.5417 -35.2571 -35.2571 -35.2558 -35.2558 -35.2532 -35.2532 -35.2519 -35.2519 -28.4022 -28.4022 -15.8004 -15.8004 -15.7986 -15.7986 -15.7913 -15.7913 -15.7901 -15.7901 -12.8457 -12.8457 -12.8411 -12.8411 -12.8264 -12.8264 -12.8188 -12.8188 -12.8135 -12.8135 -12.8131 -12.8131 -11.1915 -11.1915 -10.0689 -10.0689 -10.0340 -10.0340 -2.7001 -2.7001 -2.5338 -2.5338 3.3383 3.3383 3.8094 3.8094 5.2288 5.2288 5.5849 5.5849 5.9857 5.9857 6.6856 6.6856 8.2349 8.2349 9.9605 9.9605 10.2059 10.2059 11.2471 11.2471 11.7576 11.7576 11.8261 11.8261 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2013 ( 8154 PWs) bands (ev): -68.6017 -68.6017 -68.6015 -68.6015 -35.5430 -35.5430 -35.5417 -35.5417 -35.2571 -35.2571 -35.2558 -35.2558 -35.2533 -35.2533 -35.2519 -35.2519 -28.4022 -28.4022 -15.8000 -15.8000 -15.7992 -15.7992 -15.7910 -15.7910 -15.7905 -15.7905 -12.8454 -12.8454 -12.8421 -12.8421 -12.8243 -12.8243 -12.8206 -12.8206 -12.8140 -12.8140 -12.8128 -12.8128 -11.1916 -11.1916 -10.0689 -10.0689 -10.0341 -10.0341 -2.7338 -2.7338 -2.4935 -2.4935 3.3432 3.3432 3.5541 3.5541 5.2600 5.2600 5.9086 5.9086 6.0818 6.0818 7.0359 7.0359 8.4481 8.4481 9.1994 9.1994 9.7508 9.7508 10.3735 10.3735 11.0479 11.0479 11.8940 11.8940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 8141 PWs) bands (ev): -68.6019 -68.6019 -68.6014 -68.6014 -35.5436 -35.5436 -35.5410 -35.5410 -35.2571 -35.2571 -35.2559 -35.2559 -35.2532 -35.2532 -35.2518 -35.2518 -28.4029 -28.4029 -15.8007 -15.8007 -15.7986 -15.7986 -15.7916 -15.7916 -15.7909 -15.7909 -12.8458 -12.8458 -12.8426 -12.8426 -12.8246 -12.8246 -12.8191 -12.8191 -12.8155 -12.8155 -12.8141 -12.8141 -11.1863 -11.1863 -10.0531 -10.0531 -10.0361 -10.0361 -3.0213 -3.0213 -2.5069 -2.5069 3.7680 3.7680 4.3677 4.3677 4.9051 4.9051 5.8399 5.8399 6.2555 6.2555 7.1494 7.1494 9.4548 9.4548 9.6643 9.6643 10.1423 10.1423 10.7789 10.7789 11.1661 11.1661 11.3457 11.3457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2013 ( 8141 PWs) bands (ev): -68.6019 -68.6019 -68.6014 -68.6014 -35.5436 -35.5436 -35.5410 -35.5410 -35.2571 -35.2571 -35.2559 -35.2559 -35.2531 -35.2531 -35.2518 -35.2518 -28.4029 -28.4029 -15.8004 -15.8004 -15.7988 -15.7988 -15.7916 -15.7916 -15.7909 -15.7909 -12.8458 -12.8458 -12.8426 -12.8426 -12.8235 -12.8235 -12.8201 -12.8201 -12.8156 -12.8156 -12.8141 -12.8141 -11.1864 -11.1864 -10.0531 -10.0531 -10.0362 -10.0362 -2.9723 -2.9723 -2.5660 -2.5660 3.7880 3.7880 4.1501 4.1501 5.2981 5.2981 5.8725 5.8725 6.3069 6.3069 6.9499 6.9499 9.3465 9.3465 9.7983 9.7983 10.3192 10.3192 10.5038 10.5038 10.6158 10.6158 11.1761 11.1761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 8143 PWs) bands (ev): -68.6017 -68.6017 -68.6015 -68.6015 -35.5430 -35.5430 -35.5417 -35.5417 -35.2572 -35.2572 -35.2556 -35.2556 -35.2535 -35.2535 -35.2518 -35.2518 -28.4022 -28.4022 -15.8001 -15.8001 -15.7988 -15.7988 -15.7911 -15.7911 -15.7904 -15.7904 -12.8449 -12.8449 -12.8417 -12.8417 -12.8253 -12.8253 -12.8200 -12.8200 -12.8138 -12.8138 -12.8132 -12.8132 -11.1914 -11.1914 -10.0642 -10.0642 -10.0390 -10.0390 -2.7287 -2.7287 -2.5051 -2.5051 3.5485 3.5485 3.8474 3.8474 4.8339 4.8339 5.5252 5.5252 5.8405 5.8405 6.5424 6.5424 9.2803 9.2803 10.1523 10.1523 10.3182 10.3182 10.8345 10.8345 11.3566 11.3566 11.5671 11.5671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2013 ( 8137 PWs) bands (ev): -68.6017 -68.6017 -68.6015 -68.6015 -35.5430 -35.5430 -35.5417 -35.5417 -35.2572 -35.2572 -35.2555 -35.2555 -35.2535 -35.2535 -35.2518 -35.2518 -28.4022 -28.4022 -15.8000 -15.8000 -15.7991 -15.7991 -15.7909 -15.7909 -15.7904 -15.7904 -12.8452 -12.8452 -12.8423 -12.8423 -12.8238 -12.8238 -12.8205 -12.8205 -12.8139 -12.8139 -12.8131 -12.8131 -11.1914 -11.1914 -10.0641 -10.0641 -10.0391 -10.0391 -2.7203 -2.7203 -2.5132 -2.5132 3.5194 3.5194 3.7109 3.7109 4.9314 4.9314 5.6225 5.6225 6.0161 6.0161 6.6129 6.6129 9.1651 9.1651 9.7007 9.7007 10.3190 10.3190 10.6165 10.6165 11.2605 11.2605 11.8248 11.8249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 8151 PWs) bands (ev): -68.6016 -68.6016 -68.6016 -68.6016 -35.5424 -35.5424 -35.5423 -35.5423 -35.2573 -35.2573 -35.2552 -35.2552 -35.2538 -35.2538 -35.2517 -35.2517 -28.4020 -28.4020 -15.7997 -15.7997 -15.7992 -15.7992 -15.7908 -15.7908 -15.7905 -15.7905 -12.8429 -12.8429 -12.8428 -12.8428 -12.8243 -12.8243 -12.8216 -12.8216 -12.8134 -12.8134 -12.8130 -12.8130 -11.1929 -11.1929 -10.0634 -10.0634 -10.0446 -10.0446 -2.5653 -2.5653 -2.5622 -2.5622 3.5587 3.5587 3.8711 3.8711 4.3152 4.3152 5.5770 5.5770 5.7918 5.7918 6.1769 6.1769 9.6269 9.6269 10.4650 10.4650 10.6410 10.6410 10.8891 10.8891 11.0912 11.0912 11.1387 11.1387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2013 ( 8154 PWs) bands (ev): -68.6016 -68.6016 -68.6016 -68.6016 -35.5424 -35.5424 -35.5423 -35.5423 -35.2573 -35.2573 -35.2552 -35.2552 -35.2538 -35.2538 -35.2517 -35.2517 -28.4020 -28.4020 -15.7997 -15.7997 -15.7994 -15.7994 -15.7908 -15.7908 -15.7903 -15.7903 -12.8443 -12.8443 -12.8429 -12.8429 -12.8232 -12.8232 -12.8211 -12.8211 -12.8135 -12.8135 -12.8132 -12.8132 -11.1929 -11.1929 -10.0633 -10.0633 -10.0447 -10.0447 -2.5654 -2.5654 -2.5627 -2.5627 3.4929 3.4929 3.8586 3.8586 4.3656 4.3656 5.4066 5.4066 6.0418 6.0418 6.3309 6.3309 9.6244 9.6244 9.6883 9.6883 10.4536 10.4536 11.2459 11.2459 11.7283 11.7283 11.8735 11.8735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2013 ( 8117 PWs) bands (ev): -68.6019 -68.6019 -68.6013 -68.6013 -35.5440 -35.5440 -35.5405 -35.5405 -35.2571 -35.2571 -35.2559 -35.2559 -35.2531 -35.2531 -35.2518 -35.2518 -28.4036 -28.4036 -15.8007 -15.8007 -15.7986 -15.7986 -15.7921 -15.7921 -15.7913 -15.7913 -12.8472 -12.8472 -12.8422 -12.8422 -12.8236 -12.8236 -12.8190 -12.8190 -12.8170 -12.8170 -12.8151 -12.8151 -11.1815 -11.1815 -10.0484 -10.0484 -10.0266 -10.0266 -3.1616 -3.1616 -2.6595 -2.6595 3.8740 3.8740 4.7581 4.7581 5.7071 5.7071 6.3881 6.3881 6.5767 6.5767 7.4565 7.4565 9.4529 9.4529 9.5841 9.5841 9.8944 9.8944 10.3305 10.3305 10.5365 10.5365 10.7736 10.7737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2013 ( 8146 PWs) bands (ev): -68.6018 -68.6018 -68.6014 -68.6014 -35.5435 -35.5435 -35.5412 -35.5412 -35.2571 -35.2571 -35.2559 -35.2559 -35.2532 -35.2532 -35.2518 -35.2518 -28.4027 -28.4027 -15.8001 -15.8001 -15.7991 -15.7991 -15.7912 -15.7912 -15.7910 -15.7910 -12.8445 -12.8445 -12.8433 -12.8433 -12.8232 -12.8232 -12.8212 -12.8212 -12.8152 -12.8152 -12.8135 -12.8135 -11.1881 -11.1881 -10.0593 -10.0593 -10.0346 -10.0346 -2.9161 -2.9161 -2.5164 -2.5164 3.6011 3.6011 3.8382 3.8382 5.3284 5.3284 6.0569 6.0569 6.2504 6.2504 7.2936 7.2936 8.9245 8.9245 9.2086 9.2086 9.4144 9.4144 10.4252 10.4252 10.8722 10.8722 11.3906 11.3906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2013 ( 8137 PWs) bands (ev): -68.6017 -68.6017 -68.6015 -68.6015 -35.5430 -35.5430 -35.5417 -35.5417 -35.2572 -35.2572 -35.2555 -35.2555 -35.2535 -35.2535 -35.2518 -35.2518 -28.4022 -28.4022 -15.7998 -15.7998 -15.7992 -15.7992 -15.7909 -15.7909 -15.7904 -15.7904 -12.8445 -12.8445 -12.8428 -12.8428 -12.8235 -12.8235 -12.8209 -12.8209 -12.8140 -12.8140 -12.8130 -12.8130 -11.1914 -11.1914 -10.0641 -10.0641 -10.0391 -10.0391 -2.7397 -2.7397 -2.4904 -2.4904 3.4658 3.4658 3.7032 3.7032 4.9496 4.9496 5.7466 5.7466 5.9284 5.9284 6.7271 6.7271 9.0534 9.0534 9.7861 9.7861 10.2623 10.2623 10.5102 10.5102 11.0970 11.0970 11.3981 11.3981 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 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 8.1210 ev ! total energy = -633.42178420 Ry Harris-Foulkes estimate = -633.42178420 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -391.32611120 Ry hartree contribution = 210.15857504 Ry xc contribution = -118.19060783 Ry ewald contribution = -334.06362068 Ry smearing contrib. (-TS) = -0.00001953 Ry convergence has been achieved in 8 iterations Writing output data file SrxMgBix2.save init_run : 1.60s CPU 1.76s WALL ( 1 calls) electrons : 43.82s CPU 45.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.11s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 36.53s CPU 36.90s WALL ( 9 calls) sum_band : 6.01s CPU 6.71s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.22s CPU 1.99s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 323 calls) cegterg : 35.32s CPU 35.61s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.53s WALL ( 153 calls) addusdens : 1.03s CPU 1.67s WALL ( 9 calls) Called by *egterg: h_psi : 22.85s CPU 23.11s WALL ( 869 calls) s_psi : 1.12s CPU 0.97s WALL ( 869 calls) g_psi : 0.02s CPU 0.05s WALL ( 699 calls) cdiaghg : 8.11s CPU 8.23s WALL ( 835 calls) cegterg:over : 1.34s CPU 1.40s WALL ( 699 calls) cegterg:upda : 1.34s CPU 1.28s WALL ( 699 calls) cegterg:last : 0.36s CPU 0.37s WALL ( 153 calls) cdiaghg:chol : 0.41s CPU 0.47s WALL ( 835 calls) cdiaghg:inve : 0.35s CPU 0.33s WALL ( 835 calls) cdiaghg:para : 0.58s CPU 0.56s WALL ( 1670 calls) Called by h_psi: h_psi:vloc : 20.66s CPU 20.85s WALL ( 869 calls) h_psi:vnl : 2.09s CPU 2.16s WALL ( 869 calls) add_vuspsi : 0.97s CPU 1.08s WALL ( 869 calls) General routines calbec : 1.49s CPU 1.45s WALL ( 1022 calls) fft : 0.36s CPU 0.33s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 22.50s CPU 22.71s WALL ( 144864 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 7.66s CPU 7.60s WALL ( 145209 calls) PWSCF : 49.18s CPU 52.09s WALL This run was terminated on: 14:24: 3 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=