Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:43 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 41 29 8 1040 633 101 Max 42 30 9 1044 647 106 Sum 1483 1069 313 37509 23049 3719 bravais-lattice index = 14 lattice parameter (alat) = 8.7987 a.u. unit-cell volume = 481.6643 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.798727 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 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 37509 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 166, 24) NL pseudopotentials 0.06 Mb ( 83, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1042) G-vector shells 0.00 Mb ( 309) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 166, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.98114, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 21.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 4.6 total cpu time spent up to now is 6.6 secs total energy = -88.84656345 Ry Harris-Foulkes estimate = -88.87175142 Ry estimated scf accuracy < 0.04412735 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 3.4 total cpu time spent up to now is 8.5 secs total energy = -88.85807247 Ry Harris-Foulkes estimate = -88.86308357 Ry estimated scf accuracy < 0.00965070 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 2.4 total cpu time spent up to now is 10.1 secs total energy = -88.86039708 Ry Harris-Foulkes estimate = -88.86022639 Ry estimated scf accuracy < 0.00024400 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.53E-06, avg # of iterations = 9.0 total cpu time spent up to now is 13.3 secs total energy = -88.86044566 Ry Harris-Foulkes estimate = -88.86044311 Ry estimated scf accuracy < 0.00000385 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 2.1 total cpu time spent up to now is 15.1 secs total energy = -88.86044726 Ry Harris-Foulkes estimate = -88.86044643 Ry estimated scf accuracy < 0.00000045 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -88.86044749 Ry Harris-Foulkes estimate = -88.86044751 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -26.6051 -26.6051 -11.1409 -11.1409 -10.2628 -10.2628 -9.9967 -9.9967 -9.9967 -9.9967 0.8195 0.8195 1.3149 1.3149 1.3149 1.3149 5.6074 5.6074 8.7575 8.7575 8.7575 8.7575 8.7596 8.7597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2836 PWs) bands (ev): -26.6039 -26.6039 -11.1812 -11.1812 -10.2449 -10.2449 -9.9978 -9.9978 -9.9617 -9.9617 0.6687 0.6687 1.1141 1.1141 1.2436 1.2436 6.1109 6.1109 8.6397 8.6397 8.9997 8.9997 9.0006 9.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2878 PWs) bands (ev): -26.6015 -26.6015 -11.2604 -11.2604 -10.2221 -10.2221 -10.0004 -10.0004 -9.8771 -9.8771 0.2667 0.2667 0.8580 0.8580 1.0921 1.0921 7.1050 7.1050 8.7239 8.7239 9.6600 9.6600 9.6650 9.6650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2878 PWs) bands (ev): -26.5995 -26.5995 -11.3157 -11.3157 -10.2128 -10.2128 -10.0024 -10.0024 -9.8079 -9.8079 -0.0468 -0.0468 0.7233 0.7233 0.9783 0.9783 7.6884 7.6884 9.2879 9.2879 10.5853 10.5853 10.5975 10.5975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2836 PWs) bands (ev): -26.6039 -26.6039 -11.1812 -11.1812 -10.2449 -10.2449 -9.9978 -9.9978 -9.9617 -9.9617 0.6687 0.6687 1.1141 1.1141 1.2436 1.2436 6.1109 6.1109 8.6397 8.6397 8.9997 8.9997 9.0006 9.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2858 PWs) bands (ev): -26.6036 -26.6036 -11.1813 -11.1813 -10.2466 -10.2466 -10.0036 -10.0036 -9.9555 -9.9555 0.6209 0.6209 1.0790 1.0790 1.2450 1.2450 6.2290 6.2290 8.2642 8.2642 9.2621 9.2621 9.2734 9.2734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2877 PWs) bands (ev): -26.6016 -26.6016 -11.2214 -11.2214 -10.2357 -10.2357 -10.0079 -10.0079 -9.9129 -9.9129 0.3525 0.3525 0.8972 0.8972 1.1226 1.1226 7.0262 7.0262 8.1004 8.1004 9.8223 9.8223 9.8967 9.8967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2878 PWs) bands (ev): -26.5995 -26.5995 -11.2662 -11.2662 -10.2271 -10.2271 -10.0112 -10.0112 -9.8605 -9.8605 0.0882 0.0882 0.7300 0.7300 0.9795 0.9795 7.7439 7.7439 8.6899 8.6899 10.4091 10.4091 10.7106 10.7114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2871 PWs) bands (ev): -26.5988 -26.5988 -11.2845 -11.2845 -10.2250 -10.2250 -10.0128 -10.0128 -9.8358 -9.8358 0.0029 0.0029 0.6789 0.6789 0.9275 0.9275 7.9681 7.9681 9.2137 9.2137 10.4139 10.4139 10.7372 10.7372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2883 PWs) bands (ev): -26.6001 -26.6001 -11.2657 -11.2657 -10.2273 -10.2273 -10.0101 -10.0101 -9.8594 -9.8594 0.1496 0.1496 0.7661 0.7661 1.0010 1.0010 7.6417 7.6417 8.6688 8.6688 9.8642 9.8642 10.2505 10.2506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2850 PWs) bands (ev): -26.6024 -26.6024 -11.2209 -11.2209 -10.2341 -10.2341 -10.0036 -10.0036 -9.9162 -9.9162 0.4455 0.4455 0.9436 0.9436 1.1485 1.1485 6.7579 6.7579 8.4398 8.4398 9.2172 9.2172 9.6664 9.6664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2878 PWs) bands (ev): -26.6015 -26.6015 -11.2604 -11.2604 -10.2221 -10.2221 -10.0004 -10.0004 -9.8771 -9.8771 0.2667 0.2667 0.8580 0.8580 1.0921 1.0921 7.1050 7.1050 8.7239 8.7239 9.6600 9.6600 9.6650 9.6650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2877 PWs) bands (ev): -26.6016 -26.6016 -11.2214 -11.2214 -10.2357 -10.2357 -10.0079 -10.0079 -9.9129 -9.9129 0.3525 0.3525 0.8972 0.8972 1.1226 1.1226 7.0262 7.0262 8.1004 8.1004 9.8223 9.8223 9.8967 9.8967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2862 PWs) bands (ev): -26.6004 -26.6004 -11.1767 -11.1767 -10.2538 -10.2538 -10.0195 -10.0195 -9.9528 -9.9528 0.2889 0.2889 0.8762 0.8762 1.1131 1.1131 7.3672 7.3672 7.5107 7.5107 10.1031 10.1031 10.5712 10.5716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2875 PWs) bands (ev): -26.5988 -26.5988 -11.1610 -11.1610 -10.2623 -10.2623 -10.0291 -10.0291 -9.9642 -9.9642 0.2186 0.2186 0.7629 0.7629 0.9999 0.9999 7.4802 7.4802 8.1718 8.1718 10.4541 10.4541 10.4961 10.4961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2877 PWs) bands (ev): -26.5979 -26.5979 -11.1867 -11.1867 -10.2603 -10.2603 -10.0370 -10.0370 -9.9242 -9.9242 0.2011 0.2011 0.6191 0.6191 0.8931 0.8931 7.9275 7.9275 9.1543 9.1543 9.8040 9.8040 10.4976 10.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2892 PWs) bands (ev): -26.5986 -26.5986 -11.2334 -11.2334 -10.2460 -10.2460 -10.0277 -10.0277 -9.8769 -9.8769 0.1483 0.1483 0.6446 0.6446 0.8943 0.8943 8.2959 8.2959 8.8405 8.8405 9.7833 9.7833 10.4577 10.4577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2883 PWs) bands (ev): -26.6001 -26.6001 -11.2657 -11.2657 -10.2273 -10.2273 -10.0101 -10.0101 -9.8594 -9.8594 0.1496 0.1496 0.7661 0.7661 1.0010 1.0010 7.6417 7.6417 8.6688 8.6688 9.8642 9.8642 10.2505 10.2505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2878 PWs) bands (ev): -26.5995 -26.5995 -11.3157 -11.3157 -10.2128 -10.2128 -10.0024 -10.0024 -9.8079 -9.8079 -0.0468 -0.0468 0.7233 0.7233 0.9783 0.9783 7.6884 7.6884 9.2879 9.2879 10.5853 10.5853 10.5975 10.5975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2878 PWs) bands (ev): -26.5995 -26.5995 -11.2662 -11.2662 -10.2271 -10.2271 -10.0112 -10.0112 -9.8605 -9.8605 0.0882 0.0882 0.7300 0.7300 0.9795 0.9795 7.7439 7.7439 8.6899 8.6899 10.4091 10.4092 10.7106 10.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2875 PWs) bands (ev): -26.5988 -26.5988 -11.1610 -11.1610 -10.2623 -10.2623 -10.0291 -10.0291 -9.9642 -9.9642 0.2186 0.2186 0.7629 0.7629 0.9999 0.9999 7.4802 7.4802 8.1718 8.1718 10.4541 10.4541 10.4961 10.4961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2866 PWs) bands (ev): -26.5979 -26.5979 -11.0693 -11.0693 -10.3020 -10.3020 -10.0507 -10.0507 -10.0325 -10.0325 0.2397 0.2397 0.7960 0.7960 1.0280 1.0280 7.0679 7.0679 8.2627 8.2627 10.4579 10.4579 10.5170 10.5170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2872 PWs) bands (ev): -26.5975 -26.5975 -11.0827 -11.0827 -10.3009 -10.3009 -10.0603 -10.0603 -10.0072 -10.0072 0.2650 0.2650 0.7175 0.7175 0.9471 0.9471 7.2815 7.2815 8.7189 8.7189 10.2100 10.2100 10.6517 10.6517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2877 PWs) bands (ev): -26.5979 -26.5979 -11.1867 -11.1867 -10.2603 -10.2603 -10.0370 -10.0370 -9.9242 -9.9242 0.2011 0.2011 0.6191 0.6191 0.8931 0.8931 7.9275 7.9275 9.1543 9.1543 9.8040 9.8040 10.4976 10.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2871 PWs) bands (ev): -26.5988 -26.5988 -11.2845 -11.2845 -10.2250 -10.2250 -10.0128 -10.0128 -9.8358 -9.8358 0.0029 0.0029 0.6789 0.6789 0.9275 0.9275 7.9681 7.9681 9.2137 9.2137 10.4139 10.4139 10.7372 10.7372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2877 PWs) bands (ev): -26.6016 -26.6016 -11.2214 -11.2214 -10.2357 -10.2357 -10.0079 -10.0079 -9.9129 -9.9129 0.3525 0.3525 0.8972 0.8972 1.1226 1.1226 7.0262 7.0262 8.1004 8.1004 9.8223 9.8223 9.8967 9.8967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2850 PWs) bands (ev): -26.6024 -26.6024 -11.2209 -11.2209 -10.2341 -10.2341 -10.0036 -10.0036 -9.9162 -9.9162 0.4455 0.4455 0.9436 0.9436 1.1485 1.1485 6.7579 6.7579 8.4398 8.4398 9.2172 9.2172 9.6664 9.6664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2875 PWs) bands (ev): -26.5998 -26.5998 -11.2212 -11.2212 -10.2417 -10.2417 -10.0190 -10.0190 -9.9034 -9.9034 0.2121 0.2121 0.7794 0.7794 1.0053 1.0053 7.7871 7.7871 7.9882 7.9882 10.2125 10.2125 10.3849 10.3850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2876 PWs) bands (ev): -26.5984 -26.5984 -11.2200 -11.2200 -10.2480 -10.2480 -10.0302 -10.0302 -9.8933 -9.8933 0.1498 0.1498 0.6596 0.6596 0.8890 0.8890 8.1816 8.1816 8.7413 8.7413 9.8755 9.8755 10.6390 10.6390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2878 PWs) bands (ev): -26.5995 -26.5995 -11.2662 -11.2662 -10.2271 -10.2271 -10.0112 -10.0112 -9.8605 -9.8605 0.0882 0.0882 0.7300 0.7300 0.9795 0.9795 7.7439 7.7439 8.6899 8.6899 10.4091 10.4091 10.7106 10.7106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2883 PWs) bands (ev): -26.6001 -26.6001 -11.2657 -11.2657 -10.2273 -10.2273 -10.0101 -10.0101 -9.8594 -9.8594 0.1496 0.1496 0.7661 0.7661 1.0010 1.0010 7.6417 7.6417 8.6688 8.6688 9.8642 9.8642 10.2505 10.2505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2875 PWs) bands (ev): -26.5998 -26.5998 -11.2212 -11.2212 -10.2417 -10.2417 -10.0190 -10.0190 -9.9034 -9.9034 0.2121 0.2121 0.7794 0.7794 1.0053 1.0053 7.7871 7.7871 7.9882 7.9882 10.2125 10.2125 10.3849 10.3850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2875 PWs) bands (ev): -26.5988 -26.5988 -11.1610 -11.1610 -10.2623 -10.2623 -10.0291 -10.0291 -9.9642 -9.9642 0.2186 0.2186 0.7629 0.7629 0.9999 0.9999 7.4802 7.4802 8.1718 8.1718 10.4541 10.4541 10.4961 10.4961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2882 PWs) bands (ev): -26.5978 -26.5978 -11.1288 -11.1288 -10.2816 -10.2816 -10.0527 -10.0527 -9.9698 -9.9698 0.2535 0.2535 0.7034 0.7034 0.8909 0.8909 7.6119 7.6120 8.7749 8.7749 9.7856 9.7856 10.7402 10.7402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2876 PWs) bands (ev): -26.5976 -26.5976 -11.1566 -11.1566 -10.2759 -10.2759 -10.0547 -10.0547 -9.9346 -9.9346 0.2682 0.2682 0.6294 0.6294 0.8142 0.8142 8.2114 8.2114 8.9496 8.9496 9.5152 9.5152 10.2210 10.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2876 PWs) bands (ev): -26.5984 -26.5984 -11.2200 -11.2200 -10.2480 -10.2480 -10.0302 -10.0302 -9.8933 -9.8933 0.1498 0.1498 0.6596 0.6596 0.8890 0.8890 8.1816 8.1816 8.7413 8.7413 9.8755 9.8755 10.6390 10.6390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2871 PWs) bands (ev): -26.5988 -26.5988 -11.2845 -11.2845 -10.2250 -10.2250 -10.0128 -10.0128 -9.8358 -9.8358 0.0029 0.0029 0.6789 0.6789 0.9275 0.9275 7.9681 7.9681 9.2137 9.2137 10.4139 10.4139 10.7372 10.7372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2876 PWs) bands (ev): -26.5984 -26.5984 -11.2200 -11.2200 -10.2480 -10.2480 -10.0302 -10.0302 -9.8933 -9.8933 0.1498 0.1498 0.6596 0.6596 0.8890 0.8890 8.1816 8.1816 8.7413 8.7413 9.8755 9.8755 10.6390 10.6390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2882 PWs) bands (ev): -26.5978 -26.5978 -11.1288 -11.1288 -10.2816 -10.2816 -10.0527 -10.0527 -9.9698 -9.9698 0.2535 0.2535 0.7034 0.7034 0.8909 0.8909 7.6119 7.6119 8.7749 8.7749 9.7856 9.7856 10.7402 10.7402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2872 PWs) bands (ev): -26.5975 -26.5975 -11.0827 -11.0827 -10.3009 -10.3009 -10.0603 -10.0603 -10.0072 -10.0072 0.2650 0.2650 0.7175 0.7175 0.9471 0.9471 7.2815 7.2815 8.7189 8.7189 10.2100 10.2100 10.6517 10.6518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2877 PWs) bands (ev): -26.5979 -26.5979 -11.1867 -11.1867 -10.2603 -10.2603 -10.0370 -10.0370 -9.9242 -9.9242 0.2011 0.2011 0.6191 0.6191 0.8931 0.8931 7.9275 7.9275 9.1543 9.1543 9.8040 9.8040 10.4976 10.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2876 PWs) bands (ev): -26.5984 -26.5984 -11.2200 -11.2200 -10.2480 -10.2480 -10.0302 -10.0302 -9.8933 -9.8933 0.1498 0.1498 0.6596 0.6596 0.8890 0.8890 8.1816 8.1816 8.7413 8.7413 9.8755 9.8755 10.6390 10.6390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2892 PWs) bands (ev): -26.5986 -26.5986 -11.2334 -11.2334 -10.2460 -10.2460 -10.0277 -10.0277 -9.8769 -9.8769 0.1483 0.1483 0.6446 0.6446 0.8943 0.8943 8.2959 8.2959 8.8405 8.8405 9.7833 9.7834 10.4577 10.7247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2876 PWs) bands (ev): -26.5976 -26.5976 -11.1566 -11.1566 -10.2759 -10.2759 -10.0547 -10.0547 -9.9346 -9.9346 0.2682 0.2682 0.6294 0.6294 0.8142 0.8142 8.2114 8.2114 8.9496 8.9496 9.5152 9.5152 10.2211 10.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7550 ev ! total energy = -88.86044750 Ry Harris-Foulkes estimate = -88.86044750 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -29.15552818 Ry hartree contribution = 19.27701515 Ry xc contribution = -20.04743420 Ry ewald contribution = -58.93450027 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file KBr.save init_run : 0.76s CPU 0.83s WALL ( 1 calls) electrons : 15.16s CPU 16.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.48s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.00s CPU 14.10s WALL ( 8 calls) sum_band : 1.96s CPU 2.00s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.18s CPU 0.18s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 748 calls) cegterg : 12.59s CPU 12.88s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.37s WALL ( 352 calls) addusdens : 0.10s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 8.15s CPU 8.32s WALL ( 1813 calls) s_psi : 0.14s CPU 0.17s WALL ( 1813 calls) g_psi : 0.01s CPU 0.02s WALL ( 1417 calls) cdiaghg : 3.96s CPU 4.04s WALL ( 1725 calls) cegterg:over : 0.26s CPU 0.25s WALL ( 1417 calls) cegterg:upda : 0.18s CPU 0.21s WALL ( 1417 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 356 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 1725 calls) cdiaghg:inve : 0.02s CPU 0.05s WALL ( 1725 calls) cdiaghg:para : 0.30s CPU 0.29s WALL ( 3450 calls) Called by h_psi: h_psi:vloc : 7.78s CPU 7.90s WALL ( 1813 calls) h_psi:vnl : 0.37s CPU 0.41s WALL ( 1813 calls) add_vuspsi : 0.22s CPU 0.21s WALL ( 1813 calls) General routines calbec : 0.21s CPU 0.25s WALL ( 2165 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 8.54s CPU 8.69s WALL ( 113420 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.11s CPU 3.17s WALL ( 113726 calls) PWSCF : 17.92s CPU 23.08s WALL This run was terminated on: 16: 3: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=