Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0:13:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 28 8 3333 838 126 Max 71 29 9 3338 871 130 Sum 5101 2053 583 240209 61527 9257 bravais-lattice index = 14 lattice parameter (alat) = 12.7223 a.u. unit-cell volume = 1456.0766 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.722323 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 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 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 Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 240209 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 61527 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 220, 94) NL pseudopotentials 0.34 Mb ( 110, 204) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3338) G-vector shells 0.01 Mb ( 984) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 220, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.59 Mb ( 204, 2, 94) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 77.95891, renormalised to 78.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 70.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 7.8 total cpu time spent up to now is 24.6 secs total energy = -736.85015667 Ry Harris-Foulkes estimate = -736.85825283 Ry estimated scf accuracy < 0.02509852 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -736.85267932 Ry Harris-Foulkes estimate = -736.85318139 Ry estimated scf accuracy < 0.00205169 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 3.8 total cpu time spent up to now is 38.4 secs total energy = -736.85304611 Ry Harris-Foulkes estimate = -736.85314713 Ry estimated scf accuracy < 0.00030687 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 2.4 total cpu time spent up to now is 44.3 secs total energy = -736.85311610 Ry Harris-Foulkes estimate = -736.85311923 Ry estimated scf accuracy < 0.00001374 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 50.8 secs total energy = -736.85311997 Ry Harris-Foulkes estimate = -736.85311952 Ry estimated scf accuracy < 0.00000046 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-10, avg # of iterations = 3.1 total cpu time spent up to now is 58.2 secs total energy = -736.85312012 Ry Harris-Foulkes estimate = -736.85312011 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 3.9 total cpu time spent up to now is 66.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -23.1225 -23.1225 -23.1073 -23.1073 -15.9450 -15.9450 -15.9449 -15.9449 -15.9129 -15.9129 -15.8812 -15.8812 -15.8674 -15.8674 -15.8672 -15.8672 -15.8385 -15.8385 -15.8384 -15.8384 -13.0200 -13.0200 -12.9972 -12.9972 -12.9906 -12.9906 -12.9905 -12.9905 -12.9085 -12.9085 -12.9084 -12.9084 -12.8942 -12.8942 -12.8528 -12.8528 -12.8527 -12.8527 -12.8110 -12.8110 -12.8109 -12.8109 -12.8108 -12.8108 -6.8289 -6.8289 -6.7701 -6.7701 -6.5665 -6.5665 -6.5665 -6.5665 -6.5040 -6.5040 -6.5040 -6.5040 -4.1790 -4.1790 -1.2859 -1.2859 -1.2767 -1.2767 -1.2767 -1.2767 2.8284 2.8284 4.5045 4.5045 4.5046 4.5046 4.9675 4.9675 6.2260 6.2260 6.2260 6.2260 9.0052 9.0052 10.1908 10.1908 11.2254 11.2254 11.2254 11.2254 11.2478 11.2478 11.2563 11.2563 11.3505 11.3505 11.3505 11.3505 12.6368 12.6368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7676 PWs) bands (ev): -23.1213 -23.1213 -23.1084 -23.1084 -15.9443 -15.9443 -15.9398 -15.9398 -15.9129 -15.9129 -15.8842 -15.8842 -15.8671 -15.8671 -15.8645 -15.8645 -15.8411 -15.8411 -15.8386 -15.8386 -13.0152 -13.0152 -12.9928 -12.9928 -12.9859 -12.9859 -12.9800 -12.9800 -12.9108 -12.9108 -12.9093 -12.9093 -12.8905 -12.8905 -12.8576 -12.8576 -12.8528 -12.8528 -12.8224 -12.8224 -12.8216 -12.8216 -12.8129 -12.8129 -6.8270 -6.8270 -6.7787 -6.7787 -6.5709 -6.5709 -6.5610 -6.5610 -6.5120 -6.5120 -6.5000 -6.5000 -4.0392 -4.0392 -1.6934 -1.6934 -1.3146 -1.3146 -1.3042 -1.3042 3.3118 3.3118 4.6139 4.6139 4.7254 4.7254 5.1623 5.1623 6.2540 6.2540 6.4515 6.4515 9.4711 9.4711 9.5066 9.5066 10.2397 10.2397 10.4040 10.4040 10.7976 10.7976 11.2546 11.2546 11.5059 11.5059 11.5823 11.5823 11.7679 11.7679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7654 PWs) bands (ev): -23.1191 -23.1191 -23.1106 -23.1106 -15.9432 -15.9432 -15.9281 -15.9281 -15.9150 -15.9150 -15.8901 -15.8901 -15.8669 -15.8669 -15.8572 -15.8572 -15.8480 -15.8480 -15.8389 -15.8389 -13.0125 -13.0125 -12.9889 -12.9889 -12.9591 -12.9591 -12.9573 -12.9573 -12.9240 -12.9240 -12.9129 -12.9129 -12.8845 -12.8845 -12.8622 -12.8622 -12.8531 -12.8531 -12.8443 -12.8443 -12.8442 -12.8442 -12.8158 -12.8158 -6.8219 -6.8219 -6.7952 -6.7952 -6.5772 -6.5772 -6.5529 -6.5529 -6.5228 -6.5228 -6.4946 -6.4946 -3.7170 -3.7170 -2.3595 -2.3595 -1.3644 -1.3644 -1.3473 -1.3473 3.7290 3.7290 4.7666 4.7666 5.5624 5.5624 5.7762 5.7762 6.5076 6.5076 7.2289 7.2289 8.0511 8.0511 8.5753 8.5753 8.6625 8.6625 10.0342 10.0342 10.8178 10.8178 11.2858 11.2858 11.7175 11.7175 12.1386 12.1386 12.3061 12.3061 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 7676 PWs) bands (ev): -23.1213 -23.1213 -23.1084 -23.1084 -15.9443 -15.9443 -15.9397 -15.9397 -15.9128 -15.9128 -15.8842 -15.8842 -15.8672 -15.8672 -15.8645 -15.8645 -15.8410 -15.8410 -15.8387 -15.8387 -13.0152 -13.0152 -12.9928 -12.9928 -12.9859 -12.9859 -12.9800 -12.9800 -12.9108 -12.9108 -12.9093 -12.9093 -12.8905 -12.8905 -12.8575 -12.8575 -12.8529 -12.8529 -12.8224 -12.8224 -12.8216 -12.8216 -12.8130 -12.8130 -6.8270 -6.8270 -6.7787 -6.7787 -6.5709 -6.5709 -6.5610 -6.5610 -6.5120 -6.5120 -6.5000 -6.5000 -4.0392 -4.0392 -1.6933 -1.6933 -1.3147 -1.3147 -1.3042 -1.3042 3.3118 3.3118 4.6138 4.6138 4.7254 4.7254 5.1623 5.1623 6.2540 6.2540 6.4516 6.4516 9.4711 9.4711 9.5066 9.5066 10.2397 10.2397 10.4041 10.4041 10.7975 10.7975 11.2546 11.2546 11.5059 11.5059 11.5823 11.5823 11.7679 11.7679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 7655 PWs) bands (ev): -23.1210 -23.1210 -23.1087 -23.1087 -15.9419 -15.9419 -15.9404 -15.9404 -15.9125 -15.9125 -15.8854 -15.8854 -15.8654 -15.8654 -15.8653 -15.8653 -15.8403 -15.8403 -15.8402 -15.8402 -13.0121 -13.0121 -12.9928 -12.9928 -12.9840 -12.9840 -12.9771 -12.9771 -12.9159 -12.9159 -12.9043 -12.9043 -12.8890 -12.8890 -12.8575 -12.8575 -12.8548 -12.8548 -12.8286 -12.8286 -12.8206 -12.8206 -12.8167 -12.8167 -6.8263 -6.8263 -6.7811 -6.7811 -6.5676 -6.5676 -6.5654 -6.5654 -6.5085 -6.5085 -6.5034 -6.5034 -3.9904 -3.9904 -1.7943 -1.7943 -1.3369 -1.3369 -1.3317 -1.3317 3.5231 3.5231 4.4965 4.4965 4.8597 4.8597 5.2700 5.2700 6.3053 6.3053 6.4665 6.4665 9.4280 9.4280 9.5884 9.5884 10.0948 10.0948 10.4630 10.4630 10.5242 10.5242 11.0526 11.0526 11.3901 11.3901 11.4132 11.4132 11.9281 11.9281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 7685 PWs) bands (ev): -23.1189 -23.1189 -23.1108 -23.1108 -15.9407 -15.9407 -15.9315 -15.9315 -15.9128 -15.9128 -15.8911 -15.8911 -15.8654 -15.8654 -15.8594 -15.8594 -15.8457 -15.8457 -15.8404 -15.8404 -13.0081 -13.0081 -12.9851 -12.9851 -12.9738 -12.9738 -12.9529 -12.9529 -12.9263 -12.9263 -12.9024 -12.9024 -12.8826 -12.8826 -12.8654 -12.8654 -12.8562 -12.8562 -12.8497 -12.8497 -12.8356 -12.8356 -12.8215 -12.8215 -6.8222 -6.8222 -6.7944 -6.7944 -6.5777 -6.5777 -6.5541 -6.5541 -6.5189 -6.5189 -6.4972 -6.4972 -3.7050 -3.7050 -2.3534 -2.3534 -1.3976 -1.3976 -1.3764 -1.3764 4.0657 4.0657 4.7027 4.7027 5.2135 5.2135 5.8030 5.8030 6.5021 6.5021 7.0768 7.0768 8.1084 8.1084 8.5254 8.5254 9.7821 9.7821 10.2452 10.2452 10.5246 10.5246 10.8287 10.8287 11.3361 11.3361 11.7848 11.7848 11.8919 11.8919 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 7666 PWs) bands (ev): -23.1177 -23.1177 -23.1119 -23.1119 -15.9406 -15.9406 -15.9253 -15.9253 -15.9152 -15.9152 -15.8935 -15.8935 -15.8657 -15.8657 -15.8536 -15.8536 -15.8512 -15.8512 -15.8403 -15.8403 -13.0089 -13.0089 -12.9818 -12.9818 -12.9620 -12.9620 -12.9437 -12.9437 -12.9278 -12.9278 -12.9081 -12.9081 -12.8829 -12.8829 -12.8647 -12.8647 -12.8580 -12.8580 -12.8544 -12.8544 -12.8469 -12.8469 -12.8226 -12.8226 -6.8197 -6.8197 -6.8009 -6.8009 -6.5827 -6.5827 -6.5431 -6.5431 -6.5288 -6.5288 -6.4939 -6.4939 -3.5251 -3.5251 -2.6224 -2.6224 -1.4386 -1.4386 -1.3804 -1.3804 4.1548 4.1548 4.9234 4.9234 5.5916 5.5916 6.0440 6.0440 6.5409 6.5409 6.9932 6.9932 7.8167 7.8167 8.4566 8.4566 9.0001 9.0001 10.2954 10.2954 10.4609 10.4609 10.6367 10.6367 11.5473 11.5473 12.0012 12.0012 12.3025 12.3026 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 7678 PWs) bands (ev): -23.1198 -23.1198 -23.1099 -23.1099 -15.9423 -15.9423 -15.9335 -15.9335 -15.9132 -15.9132 -15.8885 -15.8885 -15.8664 -15.8664 -15.8608 -15.8608 -15.8444 -15.8444 -15.8395 -15.8395 -13.0110 -13.0110 -12.9844 -12.9844 -12.9814 -12.9814 -12.9619 -12.9619 -12.9195 -12.9195 -12.9065 -12.9065 -12.8851 -12.8851 -12.8632 -12.8632 -12.8539 -12.8539 -12.8410 -12.8410 -12.8304 -12.8304 -12.8188 -12.8188 -6.8242 -6.8242 -6.7895 -6.7895 -6.5774 -6.5774 -6.5524 -6.5524 -6.5202 -6.5202 -6.4967 -6.4967 -3.8265 -3.8265 -2.1396 -2.1396 -1.3910 -1.3910 -1.3387 -1.3387 3.8551 3.8551 4.7370 4.7370 4.9798 4.9798 5.5643 5.5643 6.3040 6.3040 6.9454 6.9454 8.1895 8.1895 9.5301 9.5301 10.1328 10.1328 10.1693 10.1693 10.6206 10.6206 10.6892 10.6892 11.0633 11.0633 11.5948 11.5948 11.9883 11.9884 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 7654 PWs) bands (ev): -23.1191 -23.1191 -23.1106 -23.1106 -15.9432 -15.9432 -15.9281 -15.9281 -15.9148 -15.9148 -15.8902 -15.8902 -15.8670 -15.8670 -15.8571 -15.8571 -15.8480 -15.8480 -15.8390 -15.8390 -13.0126 -13.0126 -12.9890 -12.9890 -12.9590 -12.9590 -12.9573 -12.9573 -12.9240 -12.9240 -12.9128 -12.9128 -12.8846 -12.8846 -12.8621 -12.8621 -12.8532 -12.8532 -12.8443 -12.8443 -12.8443 -12.8443 -12.8158 -12.8158 -6.8219 -6.8219 -6.7952 -6.7952 -6.5771 -6.5771 -6.5529 -6.5529 -6.5228 -6.5228 -6.4946 -6.4946 -3.7170 -3.7170 -2.3594 -2.3594 -1.3645 -1.3645 -1.3474 -1.3474 3.7290 3.7290 4.7666 4.7666 5.5624 5.5624 5.7763 5.7763 6.5076 6.5076 7.2289 7.2289 8.0511 8.0511 8.5753 8.5753 8.6626 8.6626 10.0342 10.0342 10.8178 10.8178 11.2857 11.2857 11.7175 11.7175 12.1386 12.1386 12.3061 12.3061 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 7685 PWs) bands (ev): -23.1189 -23.1189 -23.1108 -23.1108 -15.9408 -15.9408 -15.9315 -15.9315 -15.9127 -15.9127 -15.8912 -15.8912 -15.8655 -15.8655 -15.8594 -15.8594 -15.8456 -15.8456 -15.8404 -15.8404 -13.0082 -13.0082 -12.9851 -12.9851 -12.9738 -12.9738 -12.9528 -12.9528 -12.9262 -12.9262 -12.9023 -12.9023 -12.8827 -12.8827 -12.8653 -12.8653 -12.8562 -12.8562 -12.8497 -12.8497 -12.8356 -12.8356 -12.8215 -12.8215 -6.8222 -6.8222 -6.7944 -6.7944 -6.5777 -6.5777 -6.5541 -6.5541 -6.5189 -6.5189 -6.4972 -6.4972 -3.7050 -3.7050 -2.3533 -2.3533 -1.3977 -1.3977 -1.3764 -1.3764 4.0656 4.0656 4.7026 4.7026 5.2135 5.2135 5.8030 5.8030 6.5021 6.5021 7.0768 7.0768 8.1085 8.1085 8.5254 8.5254 9.7821 9.7821 10.2452 10.2452 10.5246 10.5246 10.8287 10.8287 11.3361 11.3361 11.7848 11.7848 11.8919 11.8919 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 7708 PWs) bands (ev): -23.1172 -23.1172 -23.1125 -23.1125 -15.9354 -15.9354 -15.9332 -15.9332 -15.9087 -15.9087 -15.8968 -15.8968 -15.8612 -15.8612 -15.8610 -15.8610 -15.8443 -15.8443 -15.8442 -15.8442 -12.9983 -12.9983 -12.9903 -12.9903 -12.9637 -12.9637 -12.9412 -12.9412 -12.9316 -12.9316 -12.8901 -12.8901 -12.8800 -12.8800 -12.8765 -12.8765 -12.8645 -12.8645 -12.8613 -12.8613 -12.8356 -12.8356 -12.8298 -12.8298 -6.8178 -6.8178 -6.8019 -6.8019 -6.5695 -6.5695 -6.5683 -6.5683 -6.5078 -6.5078 -6.5037 -6.5037 -3.4725 -3.4725 -2.6991 -2.6991 -1.4183 -1.4183 -1.4161 -1.4161 4.4241 4.4241 4.4729 4.4729 5.8514 5.8514 6.1710 6.1710 6.7993 6.7993 7.1630 7.1630 8.0525 8.0525 8.3242 8.3242 8.4996 8.4996 8.9485 8.9485 11.2390 11.2390 11.5194 11.5194 11.7361 11.7361 11.7804 11.7804 12.0128 12.0128 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 0.3701 0.3701 0.0000 0.0000 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 0.4619-0.6532 ( 7664 PWs) bands (ev): -23.1155 -23.1155 -23.1141 -23.1141 -15.9367 -15.9367 -15.9280 -15.9280 -15.9098 -15.9098 -15.8986 -15.8986 -15.8632 -15.8632 -15.8556 -15.8556 -15.8490 -15.8490 -15.8427 -15.8427 -13.0025 -13.0025 -12.9798 -12.9798 -12.9567 -12.9567 -12.9512 -12.9512 -12.9117 -12.9117 -12.9018 -12.9018 -12.8860 -12.8860 -12.8745 -12.8745 -12.8645 -12.8645 -12.8629 -12.8629 -12.8415 -12.8415 -12.8312 -12.8312 -6.8154 -6.8154 -6.8069 -6.8069 -6.5820 -6.5820 -6.5512 -6.5512 -6.5197 -6.5197 -6.4965 -6.4965 -3.2140 -3.2140 -2.9981 -2.9981 -1.4621 -1.4621 -1.4182 -1.4182 4.4812 4.4812 4.8682 4.8682 5.7589 5.7589 6.4545 6.4545 6.6849 6.6849 6.8821 6.8821 7.9210 7.9210 8.1545 8.1545 8.7701 8.7701 9.1077 9.1077 10.7442 10.7442 11.3675 11.3675 11.6711 11.6711 12.0583 12.0583 12.0932 12.0932 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 0.0000 0.0000 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 0.4619-0.4082 ( 7666 PWs) bands (ev): -23.1177 -23.1177 -23.1119 -23.1119 -15.9407 -15.9407 -15.9253 -15.9253 -15.9151 -15.9151 -15.8935 -15.8935 -15.8657 -15.8657 -15.8535 -15.8535 -15.8512 -15.8512 -15.8403 -15.8403 -13.0089 -13.0089 -12.9818 -12.9818 -12.9620 -12.9620 -12.9437 -12.9437 -12.9277 -12.9277 -12.9080 -12.9080 -12.8830 -12.8830 -12.8647 -12.8647 -12.8580 -12.8580 -12.8545 -12.8545 -12.8469 -12.8469 -12.8226 -12.8226 -6.8197 -6.8197 -6.8009 -6.8009 -6.5827 -6.5827 -6.5431 -6.5431 -6.5288 -6.5288 -6.4939 -6.4939 -3.5251 -3.5251 -2.6223 -2.6223 -1.4386 -1.4386 -1.3804 -1.3804 4.1548 4.1548 4.9234 4.9234 5.5917 5.5917 6.0440 6.0440 6.5410 6.5410 6.9932 6.9932 7.8167 7.8167 8.4566 8.4566 9.0002 9.0002 10.2953 10.2953 10.4608 10.4608 10.6367 10.6367 11.5473 11.5473 12.0012 12.0012 12.3025 12.3026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 7685 PWs) bands (ev): -23.1189 -23.1189 -23.1108 -23.1108 -15.9407 -15.9407 -15.9315 -15.9315 -15.9127 -15.9127 -15.8911 -15.8911 -15.8655 -15.8655 -15.8594 -15.8594 -15.8456 -15.8456 -15.8404 -15.8404 -13.0082 -13.0082 -12.9851 -12.9851 -12.9737 -12.9737 -12.9529 -12.9529 -12.9262 -12.9262 -12.9023 -12.9023 -12.8827 -12.8827 -12.8653 -12.8653 -12.8562 -12.8562 -12.8497 -12.8497 -12.8356 -12.8356 -12.8215 -12.8215 -6.8222 -6.8222 -6.7944 -6.7944 -6.5777 -6.5777 -6.5541 -6.5541 -6.5189 -6.5189 -6.4972 -6.4972 -3.7050 -3.7050 -2.3533 -2.3533 -1.3976 -1.3976 -1.3765 -1.3765 4.0656 4.0656 4.7027 4.7027 5.2135 5.2135 5.8030 5.8030 6.5021 6.5021 7.0768 7.0768 8.1084 8.1084 8.5254 8.5254 9.7821 9.7821 10.2452 10.2452 10.5246 10.5246 10.8287 10.8287 11.3361 11.3361 11.7848 11.7848 11.8919 11.8919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7678 PWs) bands (ev): -23.1198 -23.1198 -23.1099 -23.1099 -15.9424 -15.9424 -15.9335 -15.9335 -15.9132 -15.9132 -15.8886 -15.8886 -15.8665 -15.8665 -15.8607 -15.8607 -15.8443 -15.8443 -15.8396 -15.8396 -13.0111 -13.0111 -12.9844 -12.9844 -12.9814 -12.9814 -12.9618 -12.9618 -12.9195 -12.9195 -12.9065 -12.9065 -12.8851 -12.8851 -12.8631 -12.8631 -12.8539 -12.8539 -12.8410 -12.8410 -12.8304 -12.8304 -12.8189 -12.8189 -6.8242 -6.8242 -6.7895 -6.7895 -6.5774 -6.5774 -6.5524 -6.5524 -6.5202 -6.5202 -6.4967 -6.4967 -3.8265 -3.8265 -2.1395 -2.1395 -1.3910 -1.3910 -1.3388 -1.3388 3.8551 3.8551 4.7370 4.7370 4.9798 4.9798 5.5643 5.5643 6.3040 6.3040 6.9455 6.9455 8.1895 8.1895 9.5301 9.5301 10.1328 10.1328 10.1693 10.1693 10.6206 10.6206 10.6891 10.6891 11.0633 11.0633 11.5948 11.5948 11.9883 11.9883 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 7669 PWs) bands (ev): -23.1167 -23.1167 -23.1130 -23.1130 -15.9382 -15.9382 -15.9270 -15.9270 -15.9125 -15.9125 -15.8961 -15.8961 -15.8643 -15.8643 -15.8551 -15.8551 -15.8495 -15.8495 -15.8418 -15.8418 -13.0054 -13.0054 -12.9742 -12.9742 -12.9680 -12.9680 -12.9464 -12.9464 -12.9212 -12.9212 -12.8984 -12.8984 -12.8853 -12.8853 -12.8700 -12.8700 -12.8656 -12.8656 -12.8571 -12.8571 -12.8426 -12.8426 -12.8290 -12.8290 -6.8182 -6.8182 -6.8034 -6.8034 -6.5838 -6.5838 -6.5440 -6.5440 -6.5264 -6.5264 -6.4948 -6.4948 -3.3920 -3.3920 -2.7863 -2.7863 -1.4564 -1.4564 -1.4163 -1.4163 4.5930 4.5930 4.8564 4.8564 5.3746 5.3746 6.2105 6.2105 6.5906 6.5906 7.0393 7.0393 7.7460 7.7460 8.3631 8.3631 9.0434 9.0434 10.0529 10.0529 10.5959 10.5959 10.9252 10.9252 11.4008 11.4008 11.5202 11.5202 12.1152 12.1152 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 0.0325 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 7666 PWs) bands (ev): -23.1177 -23.1177 -23.1119 -23.1119 -15.9407 -15.9407 -15.9253 -15.9253 -15.9151 -15.9151 -15.8935 -15.8935 -15.8658 -15.8658 -15.8535 -15.8535 -15.8512 -15.8512 -15.8404 -15.8404 -13.0089 -13.0089 -12.9818 -12.9818 -12.9620 -12.9620 -12.9437 -12.9437 -12.9277 -12.9277 -12.9080 -12.9080 -12.8830 -12.8830 -12.8647 -12.8647 -12.8581 -12.8581 -12.8544 -12.8544 -12.8469 -12.8469 -12.8227 -12.8227 -6.8197 -6.8197 -6.8009 -6.8009 -6.5827 -6.5827 -6.5431 -6.5431 -6.5288 -6.5288 -6.4939 -6.4939 -3.5251 -3.5251 -2.6223 -2.6223 -1.4386 -1.4386 -1.3805 -1.3805 4.1547 4.1547 4.9234 4.9234 5.5917 5.5917 6.0440 6.0440 6.5410 6.5410 6.9932 6.9932 7.8167 7.8167 8.4566 8.4566 9.0002 9.0002 10.2953 10.2953 10.4608 10.4608 10.6367 10.6367 11.5473 11.5473 12.0011 12.0011 12.3026 12.3026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 7669 PWs) bands (ev): -23.1167 -23.1167 -23.1130 -23.1130 -15.9382 -15.9382 -15.9270 -15.9270 -15.9124 -15.9124 -15.8961 -15.8961 -15.8643 -15.8643 -15.8550 -15.8550 -15.8495 -15.8495 -15.8418 -15.8418 -13.0054 -13.0054 -12.9742 -12.9742 -12.9681 -12.9681 -12.9464 -12.9464 -12.9211 -12.9211 -12.8984 -12.8984 -12.8853 -12.8853 -12.8700 -12.8700 -12.8656 -12.8656 -12.8571 -12.8571 -12.8426 -12.8426 -12.8291 -12.8291 -6.8182 -6.8182 -6.8034 -6.8034 -6.5838 -6.5838 -6.5440 -6.5440 -6.5264 -6.5264 -6.4948 -6.4948 -3.3920 -3.3920 -2.7863 -2.7863 -1.4564 -1.4564 -1.4164 -1.4164 4.5929 4.5929 4.8564 4.8564 5.3746 5.3746 6.2106 6.2106 6.5906 6.5906 7.0393 7.0393 7.7460 7.7460 8.3631 8.3631 9.0435 9.0435 10.0529 10.0529 10.5959 10.5959 10.9252 10.9252 11.4008 11.4008 11.5201 11.5201 12.1152 12.1152 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 0.0325 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 7664 PWs) bands (ev): -23.1155 -23.1155 -23.1141 -23.1141 -15.9367 -15.9367 -15.9280 -15.9280 -15.9097 -15.9097 -15.8986 -15.8986 -15.8633 -15.8633 -15.8556 -15.8556 -15.8490 -15.8490 -15.8427 -15.8427 -13.0025 -13.0025 -12.9798 -12.9798 -12.9566 -12.9566 -12.9513 -12.9513 -12.9117 -12.9117 -12.9018 -12.9018 -12.8859 -12.8859 -12.8746 -12.8746 -12.8645 -12.8645 -12.8629 -12.8629 -12.8414 -12.8414 -12.8313 -12.8313 -6.8154 -6.8154 -6.8069 -6.8069 -6.5820 -6.5820 -6.5512 -6.5512 -6.5197 -6.5197 -6.4965 -6.4965 -3.2140 -3.2140 -2.9980 -2.9980 -1.4621 -1.4621 -1.4183 -1.4183 4.4812 4.4812 4.8682 4.8682 5.7589 5.7589 6.4546 6.4546 6.6849 6.6849 6.8821 6.8821 7.9210 7.9210 8.1545 8.1545 8.7701 8.7701 9.1077 9.1077 10.7443 10.7443 11.3674 11.3674 11.6711 11.6711 12.0583 12.0583 12.0932 12.0932 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 0.0000 0.0000 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 8.3169 ev ! total energy = -736.85312013 Ry Harris-Foulkes estimate = -736.85312013 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.06694173 Ry hartree contribution = 191.12262659 Ry xc contribution = -151.53663511 Ry ewald contribution = -465.37205126 Ry smearing contrib. (-TS) = -0.00011862 Ry convergence has been achieved in 7 iterations Writing output data file KBi2.save init_run : 2.35s CPU 2.58s WALL ( 1 calls) electrons : 60.06s CPU 60.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.98s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 51.02s CPU 51.60s WALL ( 8 calls) sum_band : 7.95s CPU 8.05s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.09s CPU 0.11s WALL ( 8 calls) newd : 0.95s CPU 1.00s WALL ( 8 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 323 calls) cegterg : 50.00s CPU 50.46s WALL ( 152 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.05s WALL ( 152 calls) addusdens : 0.71s CPU 0.73s WALL ( 8 calls) Called by *egterg: h_psi : 31.56s CPU 31.98s WALL ( 762 calls) s_psi : 1.54s CPU 1.57s WALL ( 762 calls) g_psi : 0.05s CPU 0.03s WALL ( 591 calls) cdiaghg : 14.50s CPU 14.53s WALL ( 724 calls) cegterg:over : 1.70s CPU 1.72s WALL ( 591 calls) cegterg:upda : 0.96s CPU 1.05s WALL ( 591 calls) cegterg:last : 0.38s CPU 0.38s WALL ( 152 calls) cdiaghg:chol : 0.61s CPU 0.66s WALL ( 724 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 724 calls) cdiaghg:para : 0.93s CPU 0.93s WALL ( 1448 calls) Called by h_psi: h_psi:vloc : 28.02s CPU 28.40s WALL ( 762 calls) h_psi:vnl : 3.46s CPU 3.52s WALL ( 762 calls) add_vuspsi : 1.86s CPU 1.87s WALL ( 762 calls) General routines calbec : 2.17s CPU 2.22s WALL ( 914 calls) fft : 0.26s CPU 0.28s WALL ( 242 calls) ffts : 0.03s CPU 0.02s WALL ( 64 calls) fftw : 30.63s CPU 31.14s WALL ( 191536 calls) interpolate : 0.10s CPU 0.09s WALL ( 64 calls) Parallel routines fft_scatter : 19.69s CPU 19.98s WALL ( 191842 calls) PWSCF : 1m 7.41s CPU 1m10.29s WALL This run was terminated on: 0:14:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=