Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:22:50 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 85 22 4376 4376 606 Max 86 86 23 4381 4381 612 Sum 6121 6121 1639 315275 315275 43895 bravais-lattice index = 14 lattice parameter (alat) = 14.6719 a.u. unit-cell volume = 2233.2819 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 14.671894 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 315275 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.73 Mb ( 1132, 100) NL pseudopotentials 1.81 Mb ( 566, 210) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4379) G-vector shells 0.01 Mb ( 1203) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.91 Mb ( 1132, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.64 Mb ( 210, 2, 100) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.97123, renormalised to 84.00000 Starting wfc are 134 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 3.8 total cpu time spent up to now is 32.9 secs total energy = -456.15186648 Ry Harris-Foulkes estimate = -456.21461446 Ry estimated scf accuracy < 0.13667378 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 2.2 total cpu time spent up to now is 46.4 secs total energy = -456.17775303 Ry Harris-Foulkes estimate = -456.18868875 Ry estimated scf accuracy < 0.02134595 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 2.8 total cpu time spent up to now is 59.9 secs total energy = -456.18301616 Ry Harris-Foulkes estimate = -456.18501610 Ry estimated scf accuracy < 0.00472346 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-06, avg # of iterations = 3.4 total cpu time spent up to now is 73.7 secs total energy = -456.18435298 Ry Harris-Foulkes estimate = -456.18451273 Ry estimated scf accuracy < 0.00073669 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-07, avg # of iterations = 2.2 total cpu time spent up to now is 86.6 secs total energy = -456.18450296 Ry Harris-Foulkes estimate = -456.18449586 Ry estimated scf accuracy < 0.00000490 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 101.4 secs total energy = -456.18450597 Ry Harris-Foulkes estimate = -456.18450557 Ry estimated scf accuracy < 0.00000045 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 114.6 secs total energy = -456.18450611 Ry Harris-Foulkes estimate = -456.18450609 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 2.1 total cpu time spent up to now is 128.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39357 PWs) bands (ev): -72.0710 -72.0710 -42.3078 -42.3078 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3067 -42.3067 -42.3067 -42.3067 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.4423 -11.4423 -10.9295 -10.9295 -10.9294 -10.9294 -10.9294 -10.9294 -10.9074 -10.9074 -10.7348 -10.7348 -10.7348 -10.7348 -10.7340 -10.7340 -1.2699 -1.2699 -0.8803 -0.8803 -0.8803 -0.8803 -0.8756 -0.8756 -0.8593 -0.8593 -0.8563 -0.8563 -0.8563 -0.8563 0.7762 0.7762 0.7762 0.7762 0.7945 0.7945 1.0534 1.0534 1.0689 1.0689 1.0689 1.0689 1.5894 1.5894 1.5894 1.5894 1.6013 1.6013 1.6324 1.6324 1.6964 1.6964 1.9265 1.9265 1.9265 1.9265 1.9654 1.9654 1.9654 1.9654 2.2428 2.2428 2.2428 2.2428 6.8233 6.8233 7.6682 7.6682 7.6923 7.6923 7.8902 7.8902 7.8902 7.8902 7.8903 7.8903 8.3169 8.3169 8.3169 8.3169 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 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 39465 PWs) bands (ev): -72.0710 -72.0710 -42.3077 -42.3077 -42.3072 -42.3072 -42.3071 -42.3071 -42.3071 -42.3071 -42.3068 -42.3068 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.3793 -11.3793 -11.0052 -11.0052 -10.9065 -10.9065 -10.9064 -10.9064 -10.8872 -10.8872 -10.7608 -10.7608 -10.7608 -10.7608 -10.7578 -10.7578 -1.1172 -1.1172 -0.7563 -0.7563 -0.7533 -0.7533 -0.6957 -0.6957 -0.6956 -0.6956 -0.6883 -0.6883 -0.5912 -0.5912 0.6715 0.6715 0.6762 0.6762 0.6832 0.6832 1.0532 1.0532 1.0570 1.0570 1.0729 1.0729 1.2500 1.2500 1.3161 1.3161 1.3367 1.3367 1.4019 1.4019 1.6458 1.6458 1.7046 1.7046 1.7086 1.7086 1.7343 1.7343 1.9572 1.9572 1.9851 1.9851 2.2016 2.2016 7.3943 7.3943 7.9296 7.9296 8.0148 8.0148 8.4338 8.4338 8.4728 8.4728 8.4747 8.4747 8.5683 8.5683 8.5686 8.5686 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 39398 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3075 -42.3075 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.2628 -11.2628 -11.1370 -11.1370 -10.8692 -10.8692 -10.8691 -10.8691 -10.8413 -10.8413 -10.8044 -10.8044 -10.8011 -10.8011 -10.8010 -10.8010 -0.9339 -0.9339 -0.5563 -0.5563 -0.5560 -0.5560 -0.5307 -0.5307 -0.5224 -0.5224 -0.4891 -0.4891 0.0695 0.0695 0.4287 0.4287 0.5621 0.5621 0.5690 0.5690 0.6164 0.6164 0.8184 0.8184 0.8249 0.8249 0.8466 0.8466 1.2517 1.2517 1.2735 1.2735 1.3044 1.3044 1.4067 1.4067 1.4446 1.4446 1.4742 1.4742 1.7282 1.7282 1.8029 1.8029 2.0565 2.0565 2.1246 2.1246 8.0604 8.0604 8.1159 8.1159 8.2972 8.2972 8.8247 8.8247 8.8264 8.8264 8.9644 8.9644 8.9651 8.9651 9.0841 9.0841 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 39465 PWs) bands (ev): -72.0710 -72.0710 -42.3077 -42.3077 -42.3072 -42.3072 -42.3071 -42.3071 -42.3071 -42.3071 -42.3068 -42.3068 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.3793 -11.3793 -11.0052 -11.0052 -10.9065 -10.9065 -10.9064 -10.9064 -10.8872 -10.8872 -10.7608 -10.7608 -10.7608 -10.7608 -10.7578 -10.7578 -1.1172 -1.1172 -0.7563 -0.7563 -0.7533 -0.7533 -0.6957 -0.6957 -0.6956 -0.6956 -0.6883 -0.6883 -0.5912 -0.5912 0.6715 0.6715 0.6762 0.6762 0.6832 0.6832 1.0532 1.0532 1.0570 1.0570 1.0729 1.0729 1.2500 1.2500 1.3161 1.3161 1.3367 1.3367 1.4019 1.4019 1.6458 1.6458 1.7046 1.7046 1.7086 1.7086 1.7343 1.7343 1.9572 1.9572 1.9851 1.9851 2.2016 2.2016 7.3943 7.3943 7.9296 7.9296 8.0148 8.0148 8.4338 8.4338 8.4728 8.4728 8.4747 8.4747 8.5683 8.5683 8.5686 8.5686 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 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 39446 PWs) bands (ev): -72.0710 -72.0710 -42.3077 -42.3077 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3069 -42.3069 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.3576 -11.3576 -10.9544 -10.9544 -10.9289 -10.9289 -10.9288 -10.9288 -10.9069 -10.9069 -10.8254 -10.8254 -10.7372 -10.7372 -10.7319 -10.7319 -1.0513 -1.0513 -0.6749 -0.6749 -0.6691 -0.6691 -0.6448 -0.6448 -0.6415 -0.6415 -0.6369 -0.6369 -0.5181 -0.5181 0.5375 0.5375 0.5457 0.5457 0.8937 0.8937 0.9134 0.9134 0.9594 0.9594 1.1535 1.1535 1.2144 1.2144 1.2327 1.2327 1.2807 1.2807 1.2938 1.2938 1.3821 1.3821 1.7632 1.7632 1.7708 1.7708 1.8263 1.8263 1.8416 1.8416 1.9133 1.9133 2.0643 2.0643 7.6163 7.6163 8.1292 8.1292 8.3478 8.3478 8.4738 8.4738 8.5839 8.5839 8.5882 8.5882 8.7145 8.7145 8.8323 8.8323 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 39421 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3073 -42.3073 -42.3071 -42.3071 -42.3070 -42.3070 -42.3070 -42.3070 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.2411 -11.2411 -11.0721 -11.0721 -10.9663 -10.9663 -10.9055 -10.9055 -10.8700 -10.8700 -10.8164 -10.8164 -10.7636 -10.7636 -10.7581 -10.7581 -0.8471 -0.8471 -0.4660 -0.4660 -0.4525 -0.4525 -0.4181 -0.4181 -0.3889 -0.3889 -0.2291 -0.2291 -0.0732 -0.0732 0.2486 0.2486 0.2897 0.2897 0.4213 0.4213 0.6078 0.6078 0.7684 0.7684 0.8108 0.8108 1.0808 1.0808 1.1232 1.1232 1.1723 1.1723 1.3465 1.3465 1.3772 1.3772 1.5217 1.5217 1.5738 1.5738 1.5820 1.5820 1.6492 1.6492 1.9062 1.9062 2.0039 2.0039 8.2993 8.2993 8.6142 8.6142 8.6867 8.6867 9.0684 9.0684 9.1694 9.1694 9.2755 9.2755 9.3222 9.3222 9.4479 9.4479 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 39390 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3073 -42.3073 -42.3071 -42.3071 -42.3069 -42.3069 -42.3069 -42.3069 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.2873 -11.2873 -11.0279 -11.0279 -11.0049 -11.0049 -10.8692 -10.8692 -10.8258 -10.8258 -10.8187 -10.8187 -10.8010 -10.8010 -10.7511 -10.7511 -0.9310 -0.9310 -0.6101 -0.6101 -0.5082 -0.5082 -0.4834 -0.4834 -0.4612 -0.4612 -0.3792 -0.3792 -0.2853 -0.2853 0.2210 0.2210 0.6220 0.6220 0.6725 0.6725 0.7056 0.7056 0.7489 0.7489 0.8481 0.8481 1.1818 1.1818 1.1961 1.1961 1.2479 1.2479 1.4409 1.4409 1.4615 1.4615 1.4866 1.4866 1.4994 1.4994 1.6482 1.6482 1.7562 1.7562 1.7767 1.7767 2.1205 2.1205 8.0692 8.0692 8.3884 8.3884 8.6127 8.6127 8.6838 8.6838 8.8497 8.8497 9.0967 9.0967 9.2124 9.2124 9.3099 9.3099 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 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 39398 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3075 -42.3075 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -42.3069 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.2628 -11.2628 -11.1370 -11.1370 -10.8692 -10.8692 -10.8691 -10.8691 -10.8413 -10.8413 -10.8044 -10.8044 -10.8011 -10.8011 -10.8010 -10.8010 -0.9339 -0.9339 -0.5563 -0.5563 -0.5560 -0.5560 -0.5307 -0.5307 -0.5224 -0.5224 -0.4891 -0.4891 0.0695 0.0695 0.4287 0.4287 0.5621 0.5621 0.5690 0.5690 0.6164 0.6164 0.8184 0.8184 0.8249 0.8249 0.8466 0.8466 1.2517 1.2517 1.2735 1.2735 1.3044 1.3044 1.4067 1.4067 1.4446 1.4446 1.4742 1.4742 1.7282 1.7282 1.8029 1.8029 2.0565 2.0565 2.1246 2.1246 8.0604 8.0604 8.1159 8.1159 8.2972 8.2972 8.8247 8.8247 8.8264 8.8264 8.9644 8.9644 8.9651 8.9651 9.0841 9.0841 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 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 39421 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3073 -42.3073 -42.3071 -42.3071 -42.3070 -42.3070 -42.3070 -42.3070 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.2411 -11.2411 -11.0721 -11.0721 -10.9663 -10.9663 -10.9055 -10.9055 -10.8700 -10.8700 -10.8164 -10.8164 -10.7636 -10.7636 -10.7581 -10.7581 -0.8471 -0.8471 -0.4660 -0.4660 -0.4525 -0.4525 -0.4181 -0.4181 -0.3889 -0.3889 -0.2291 -0.2291 -0.0732 -0.0732 0.2486 0.2486 0.2897 0.2897 0.4213 0.4213 0.6078 0.6078 0.7684 0.7684 0.8108 0.8108 1.0808 1.0808 1.1232 1.1232 1.1723 1.1723 1.3465 1.3465 1.3772 1.3772 1.5217 1.5217 1.5738 1.5738 1.5820 1.5820 1.6492 1.6492 1.9062 1.9062 2.0039 2.0039 8.2993 8.2993 8.6142 8.6142 8.6867 8.6867 9.0684 9.0684 9.1694 9.1694 9.2755 9.2755 9.3222 9.3222 9.4479 9.4479 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 39442 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3071 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.1843 -11.1843 -11.0866 -11.0866 -10.9284 -10.9284 -10.9283 -10.9283 -10.9064 -10.9064 -10.8970 -10.8970 -10.7396 -10.7396 -10.7297 -10.7297 -0.7534 -0.7534 -0.3127 -0.3127 -0.2938 -0.2938 -0.2367 -0.2367 -0.2258 -0.2258 -0.1164 -0.1164 -0.0311 -0.0311 0.0813 0.0813 0.2428 0.2428 0.4013 0.4013 0.5812 0.5812 0.5958 0.5958 0.6019 0.6019 0.7964 0.7964 0.9324 0.9324 0.9778 0.9778 1.3105 1.3105 1.3318 1.3318 1.5530 1.5530 1.6054 1.6054 1.7265 1.7265 1.8008 1.8008 1.8327 1.8327 1.8656 1.8656 8.3566 8.3566 9.0169 9.0169 9.0978 9.0978 9.2627 9.2627 9.3171 9.3171 9.3261 9.3261 9.6922 9.6922 10.0944 10.0944 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 39421 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3073 -42.3073 -42.3071 -42.3071 -42.3070 -42.3070 -42.3070 -42.3070 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.2411 -11.2411 -11.0721 -11.0721 -10.9663 -10.9663 -10.9055 -10.9055 -10.8700 -10.8700 -10.8164 -10.8164 -10.7636 -10.7636 -10.7581 -10.7581 -0.8471 -0.8471 -0.4660 -0.4660 -0.4525 -0.4525 -0.4181 -0.4181 -0.3889 -0.3889 -0.2291 -0.2291 -0.0732 -0.0732 0.2486 0.2486 0.2897 0.2897 0.4213 0.4213 0.6078 0.6078 0.7684 0.7684 0.8108 0.8108 1.0808 1.0808 1.1232 1.1232 1.1723 1.1723 1.3465 1.3465 1.3772 1.3772 1.5217 1.5217 1.5738 1.5738 1.5820 1.5820 1.6492 1.6492 1.9062 1.9062 2.0039 2.0039 8.2993 8.2993 8.6142 8.6142 8.6867 8.6867 9.0684 9.0684 9.1694 9.1694 9.2755 9.2755 9.3222 9.3222 9.4479 9.4479 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 39390 PWs) bands (ev): -72.0710 -72.0710 -42.3075 -42.3075 -42.3073 -42.3073 -42.3071 -42.3071 -42.3069 -42.3069 -42.3069 -42.3069 -42.3068 -42.3068 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.2873 -11.2873 -11.0279 -11.0279 -11.0049 -11.0049 -10.8692 -10.8692 -10.8258 -10.8258 -10.8187 -10.8187 -10.8010 -10.8010 -10.7511 -10.7511 -0.9310 -0.9310 -0.6101 -0.6101 -0.5082 -0.5082 -0.4834 -0.4834 -0.4612 -0.4612 -0.3792 -0.3792 -0.2853 -0.2853 0.2210 0.2210 0.6220 0.6220 0.6725 0.6725 0.7056 0.7056 0.7489 0.7489 0.8481 0.8481 1.1818 1.1818 1.1961 1.1961 1.2479 1.2479 1.4409 1.4409 1.4615 1.4615 1.4866 1.4866 1.4994 1.4994 1.6482 1.6482 1.7562 1.7562 1.7767 1.7767 2.1205 2.1205 8.0692 8.0692 8.3884 8.3884 8.6127 8.6127 8.6838 8.6838 8.8497 8.8497 9.0967 9.0967 9.2124 9.2124 9.3099 9.3099 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 39444 PWs) bands (ev): -72.0710 -72.0710 -42.3074 -42.3074 -42.3074 -42.3074 -42.3071 -42.3071 -42.3071 -42.3071 -42.3069 -42.3069 -42.3069 -42.3069 -39.0265 -39.0265 -38.7380 -38.7380 -38.7380 -38.7380 -11.1761 -11.1761 -11.0390 -11.0390 -11.0390 -11.0390 -10.9878 -10.9878 -10.8056 -10.8056 -10.7866 -10.7866 -10.7866 -10.7866 -10.7796 -10.7796 -0.7520 -0.7520 -0.3176 -0.3176 -0.3175 -0.3175 -0.2823 -0.2823 -0.0566 -0.0566 -0.0226 -0.0226 0.0269 0.0269 0.0530 0.0530 0.1917 0.1917 0.2150 0.2150 0.2528 0.2528 0.3069 0.3069 1.0497 1.0497 1.1347 1.1347 1.1722 1.1722 1.2147 1.2147 1.2875 1.2875 1.3215 1.3215 1.3419 1.3419 1.3483 1.3483 1.7067 1.7067 1.7590 1.7590 1.7941 1.7941 1.8009 1.8009 8.5491 8.5491 9.3152 9.3152 9.3236 9.3236 9.3326 9.3327 9.3461 9.3461 9.5987 9.5987 9.6101 9.6101 9.6357 9.6357 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 0.0000 0.0000 0.0000 0.0000 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 4.9829 ev ! total energy = -456.18450612 Ry Harris-Foulkes estimate = -456.18450612 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.59700524 Ry hartree contribution = 117.45745724 Ry xc contribution = -109.46259774 Ry ewald contribution = -263.58236038 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Li6MgBr8.save init_run : 5.55s CPU 5.69s WALL ( 1 calls) electrons : 119.60s CPU 121.19s WALL ( 1 calls) Called by init_run: wfcinit : 5.19s CPU 5.27s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 103.09s CPU 104.47s WALL ( 9 calls) sum_band : 16.00s CPU 16.15s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.14s WALL ( 9 calls) newd : 0.26s CPU 0.27s WALL ( 9 calls) mix_rho : 0.09s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 247 calls) cegterg : 99.59s CPU 100.86s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.17s WALL ( 117 calls) addusdens : 0.26s CPU 0.28s WALL ( 9 calls) Called by *egterg: h_psi : 82.12s CPU 82.91s WALL ( 458 calls) s_psi : 2.30s CPU 2.32s WALL ( 458 calls) g_psi : 0.08s CPU 0.13s WALL ( 328 calls) cdiaghg : 7.91s CPU 7.98s WALL ( 432 calls) cegterg:over : 4.15s CPU 4.16s WALL ( 328 calls) cegterg:upda : 3.28s CPU 3.23s WALL ( 328 calls) cegterg:last : 1.44s CPU 1.43s WALL ( 117 calls) cdiaghg:chol : 0.35s CPU 0.37s WALL ( 432 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 432 calls) cdiaghg:para : 0.47s CPU 0.50s WALL ( 864 calls) Called by h_psi: h_psi:vloc : 76.34s CPU 77.05s WALL ( 458 calls) h_psi:vnl : 5.44s CPU 5.51s WALL ( 458 calls) add_vuspsi : 2.37s CPU 2.42s WALL ( 458 calls) General routines calbec : 4.12s CPU 4.13s WALL ( 575 calls) fft : 0.24s CPU 0.24s WALL ( 173 calls) fftw : 85.71s CPU 86.71s WALL ( 152276 calls) Parallel routines fft_scatter : 35.72s CPU 36.27s WALL ( 152449 calls) PWSCF : 2m14.60s CPU 2m18.59s WALL This run was terminated on: 4:25: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=