Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:29:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 61 24 7 1907 476 79 Max 62 25 8 1910 494 84 Sum 2221 889 265 68681 17477 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.3661 a.u. unit-cell volume = 414.0443 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 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)= 8.366053 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Y 11.00 88.90590 Y( 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: 68681 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17477 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 140, 34) NL pseudopotentials 0.07 Mb ( 70, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1907) G-vector shells 0.00 Mb ( 476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 140, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 68, 2, 34) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 25.99507, renormalised to 26.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 42.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 3.6 total cpu time spent up to now is 8.0 secs total energy = -238.42757692 Ry Harris-Foulkes estimate = -238.43200651 Ry estimated scf accuracy < 0.01747830 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-05, avg # of iterations = 2.6 total cpu time spent up to now is 10.4 secs total energy = -238.42987852 Ry Harris-Foulkes estimate = -238.43057417 Ry estimated scf accuracy < 0.00197746 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-06, avg # of iterations = 3.5 total cpu time spent up to now is 13.2 secs total energy = -238.43037588 Ry Harris-Foulkes estimate = -238.43055156 Ry estimated scf accuracy < 0.00051234 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.2 total cpu time spent up to now is 15.7 secs total energy = -238.43048878 Ry Harris-Foulkes estimate = -238.43049436 Ry estimated scf accuracy < 0.00002110 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-08, avg # of iterations = 2.6 total cpu time spent up to now is 18.2 secs total energy = -238.43049405 Ry Harris-Foulkes estimate = -238.43049402 Ry estimated scf accuracy < 0.00000044 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.9 total cpu time spent up to now is 21.2 secs total energy = -238.43049426 Ry Harris-Foulkes estimate = -238.43049430 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -32.1655 -32.1655 -13.1305 -13.1305 -12.5520 -12.5520 -12.5520 -12.5520 -11.6859 -11.6859 -11.6859 -11.6859 -9.6006 -9.6006 -9.6006 -9.6006 -9.5623 -9.5623 -0.2251 -0.2251 10.0486 10.0486 11.9555 11.9555 11.9555 11.9556 12.0444 12.0445 12.5557 12.5557 12.5557 12.5558 12.6773 12.6773 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 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 0.1750 ( 2163 PWs) bands (ev): -32.1647 -32.1647 -13.1436 -13.1436 -12.5643 -12.5643 -12.5526 -12.5526 -11.6948 -11.6948 -11.6793 -11.6793 -9.5922 -9.5922 -9.5889 -9.5889 -9.5591 -9.5591 -0.0469 -0.0469 9.1796 9.1796 10.6307 10.6307 11.0962 11.0962 12.2326 12.2326 12.2779 12.2779 12.4051 12.4051 13.6720 13.6720 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 0.5001 0.5001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2178 PWs) bands (ev): -32.1629 -32.1629 -13.1718 -13.1718 -12.5912 -12.5912 -12.5561 -12.5561 -11.7130 -11.7130 -11.6649 -11.6649 -9.5736 -9.5736 -9.5628 -9.5628 -9.5519 -9.5519 0.4056 0.4056 7.7001 7.7001 9.3820 9.3820 10.0988 10.0988 12.5939 12.5939 12.8130 12.8130 12.8337 12.8337 15.2607 15.2607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2189 PWs) bands (ev): -32.1615 -32.1615 -13.1937 -13.1937 -12.6120 -12.6120 -12.5607 -12.5607 -11.7258 -11.7258 -11.6540 -11.6540 -9.5591 -9.5591 -9.5456 -9.5456 -9.5419 -9.5419 0.8481 0.8481 6.6366 6.6366 8.8065 8.8065 9.5784 9.5784 13.2807 13.2807 13.4249 13.4249 13.4292 13.4292 14.5789 14.5789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2163 PWs) bands (ev): -32.1647 -32.1647 -13.1436 -13.1436 -12.5643 -12.5643 -12.5526 -12.5526 -11.6948 -11.6948 -11.6793 -11.6793 -9.5922 -9.5922 -9.5889 -9.5889 -9.5591 -9.5591 -0.0469 -0.0469 9.1796 9.1796 10.6307 10.6307 11.0962 11.0962 12.2326 12.2326 12.2779 12.2779 12.4051 12.4051 13.6720 13.6720 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 0.5001 0.5001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2169 PWs) bands (ev): -32.1645 -32.1645 -13.1461 -13.1461 -12.5654 -12.5654 -12.5517 -12.5517 -11.6922 -11.6922 -11.6856 -11.6856 -9.5991 -9.5991 -9.5800 -9.5800 -9.5582 -9.5582 -0.0004 -0.0004 8.9496 8.9496 10.5805 10.5805 11.2555 11.2555 11.6091 11.6091 12.7982 12.7982 12.9421 12.9421 13.3415 13.3415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2171 PWs) bands (ev): -32.1630 -32.1630 -13.1650 -13.1650 -12.5803 -12.5803 -12.5527 -12.5527 -11.7087 -11.7087 -11.6787 -11.6787 -9.5888 -9.5888 -9.5638 -9.5638 -9.5528 -9.5528 0.3256 0.3256 7.9725 7.9725 9.6388 9.6388 10.4023 10.4023 11.8593 11.8593 13.0398 13.0398 13.2155 13.2155 14.2533 14.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2177 PWs) bands (ev): -32.1615 -32.1615 -13.1852 -13.1852 -12.5975 -12.5975 -12.5565 -12.5565 -11.7252 -11.7252 -11.6694 -11.6694 -9.5693 -9.5693 -9.5523 -9.5523 -9.5468 -9.5468 0.7395 0.7395 7.0492 7.0492 8.8839 8.8839 9.7091 9.7091 12.4240 12.4240 13.5458 13.5458 13.6714 13.6714 14.9717 14.9718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2185 PWs) bands (ev): -32.1610 -32.1610 -13.1924 -13.1924 -12.6048 -12.6048 -12.5580 -12.5580 -11.7299 -11.7299 -11.6652 -11.6652 -9.5633 -9.5633 -9.5466 -9.5466 -9.5446 -9.5446 0.8986 0.8986 6.7293 6.7293 8.6911 8.6911 9.4662 9.4662 13.2059 13.2059 13.4396 13.4396 13.5727 13.5727 14.7843 14.7843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2179 PWs) bands (ev): -32.1620 -32.1620 -13.1815 -13.1815 -12.5972 -12.5972 -12.5547 -12.5547 -11.7211 -11.7211 -11.6680 -11.6680 -9.5756 -9.5756 -9.5507 -9.5507 -9.5479 -9.5479 0.6315 0.6315 7.2749 7.2749 9.0158 9.0158 9.7027 9.7027 12.8199 12.8199 13.0463 13.0463 13.5805 13.5805 14.6600 14.6600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2167 PWs) bands (ev): -32.1636 -32.1636 -13.1598 -13.1598 -12.5791 -12.5791 -12.5525 -12.5525 -11.7051 -11.7051 -11.6746 -11.6746 -9.5886 -9.5886 -9.5689 -9.5689 -9.5548 -9.5548 0.2106 0.2106 8.3160 8.3160 9.7891 9.7891 10.3595 10.3595 12.3194 12.3194 12.9208 12.9208 13.1838 13.1838 13.3244 13.3244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2178 PWs) bands (ev): -32.1629 -32.1629 -13.1718 -13.1718 -12.5912 -12.5912 -12.5561 -12.5561 -11.7130 -11.7130 -11.6649 -11.6649 -9.5736 -9.5736 -9.5628 -9.5628 -9.5519 -9.5519 0.4056 0.4056 7.7001 7.7001 9.3820 9.3820 10.0988 10.0988 12.5939 12.5939 12.8130 12.8130 12.8337 12.8337 15.2607 15.2607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2171 PWs) bands (ev): -32.1630 -32.1630 -13.1650 -13.1650 -12.5803 -12.5803 -12.5527 -12.5527 -11.7087 -11.7087 -11.6787 -11.6787 -9.5888 -9.5888 -9.5638 -9.5638 -9.5528 -9.5528 0.3256 0.3256 7.9725 7.9725 9.6388 9.6388 10.4023 10.4023 11.8593 11.8593 13.0398 13.0398 13.2155 13.2155 14.2533 14.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2169 PWs) bands (ev): -32.1623 -32.1623 -13.1659 -13.1659 -12.5700 -12.5700 -12.5504 -12.5504 -11.7055 -11.7055 -11.7048 -11.7048 -9.5967 -9.5967 -9.5650 -9.5650 -9.5506 -9.5506 0.4364 0.4364 7.7403 7.7403 9.8366 9.8366 10.8067 10.8067 10.9753 10.9753 13.0993 13.0993 13.9005 13.9005 14.0092 14.0092 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2183 PWs) bands (ev): -32.1611 -32.1611 -13.1732 -13.1732 -12.5697 -12.5697 -12.5502 -12.5502 -11.7286 -11.7286 -11.7008 -11.7008 -9.5871 -9.5871 -9.5690 -9.5690 -9.5471 -9.5471 0.6622 0.6622 7.4881 7.4881 9.1922 9.1922 10.1205 10.1205 11.4815 11.4815 13.6080 13.6080 13.9522 13.9522 14.3462 14.3462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2175 PWs) bands (ev): -32.1605 -32.1605 -13.1821 -13.1821 -12.5806 -12.5806 -12.5503 -12.5503 -11.7373 -11.7373 -11.6928 -11.6928 -9.5760 -9.5760 -9.5646 -9.5646 -9.5451 -9.5451 0.8460 0.8460 7.3310 7.3310 8.5396 8.5396 9.6034 9.6034 12.2112 12.2112 13.6925 13.6925 13.8882 13.8882 14.7416 14.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2181 PWs) bands (ev): -32.1609 -32.1609 -13.1860 -13.1860 -12.5935 -12.5935 -12.5511 -12.5511 -11.7320 -11.7320 -11.6804 -11.6804 -9.5779 -9.5779 -9.5490 -9.5490 -9.5461 -9.5461 0.8360 0.8360 7.1617 7.1617 8.5974 8.5974 9.4305 9.4305 13.1840 13.1840 13.1885 13.1885 13.8934 13.8934 14.1475 14.1475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2179 PWs) bands (ev): -32.1620 -32.1620 -13.1815 -13.1815 -12.5972 -12.5972 -12.5547 -12.5547 -11.7211 -11.7211 -11.6680 -11.6680 -9.5756 -9.5756 -9.5507 -9.5507 -9.5479 -9.5479 0.6315 0.6315 7.2749 7.2749 9.0158 9.0158 9.7027 9.7027 12.8199 12.8199 13.0463 13.0463 13.5805 13.5805 14.6600 14.6600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2189 PWs) bands (ev): -32.1615 -32.1615 -13.1937 -13.1937 -12.6120 -12.6120 -12.5607 -12.5607 -11.7258 -11.7258 -11.6540 -11.6540 -9.5591 -9.5591 -9.5456 -9.5456 -9.5419 -9.5419 0.8481 0.8481 6.6366 6.6366 8.8065 8.8065 9.5784 9.5784 13.2807 13.2807 13.4249 13.4249 13.4292 13.4292 14.5789 14.5789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 2177 PWs) bands (ev): -32.1615 -32.1615 -13.1852 -13.1852 -12.5975 -12.5975 -12.5565 -12.5565 -11.7252 -11.7252 -11.6694 -11.6694 -9.5693 -9.5693 -9.5523 -9.5523 -9.5468 -9.5468 0.7395 0.7395 7.0492 7.0492 8.8839 8.8839 9.7091 9.7091 12.4240 12.4240 13.5458 13.5458 13.6714 13.6714 14.9717 14.9718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2183 PWs) bands (ev): -32.1611 -32.1611 -13.1732 -13.1732 -12.5697 -12.5697 -12.5502 -12.5502 -11.7286 -11.7286 -11.7008 -11.7008 -9.5871 -9.5871 -9.5690 -9.5690 -9.5471 -9.5471 0.6622 0.6622 7.4881 7.4881 9.1922 9.1922 10.1205 10.1205 11.4815 11.4815 13.6080 13.6080 13.9522 13.9522 14.3462 14.3462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2176 PWs) bands (ev): -32.1606 -32.1606 -13.1664 -13.1664 -12.5486 -12.5486 -12.5471 -12.5471 -11.7430 -11.7430 -11.7157 -11.7157 -9.5955 -9.5955 -9.5825 -9.5825 -9.5464 -9.5464 0.6644 0.6644 7.6212 7.6212 9.6664 9.6664 10.5816 10.5816 10.7542 10.7542 13.3791 13.3791 14.0334 14.0336 14.1528 14.1530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2185 PWs) bands (ev): -32.1604 -32.1604 -13.1704 -13.1704 -12.5568 -12.5568 -12.5438 -12.5438 -11.7468 -11.7468 -11.7123 -11.7123 -9.5866 -9.5866 -9.5844 -9.5844 -9.5455 -9.5455 0.7417 0.7417 7.6793 7.6793 9.0396 9.0396 10.0666 10.0666 11.3212 11.3212 13.9248 13.9248 14.0277 14.0277 14.1669 14.1672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2175 PWs) bands (ev): -32.1605 -32.1605 -13.1821 -13.1821 -12.5806 -12.5806 -12.5503 -12.5503 -11.7373 -11.7373 -11.6928 -11.6928 -9.5760 -9.5760 -9.5646 -9.5646 -9.5451 -9.5451 0.8460 0.8460 7.3310 7.3310 8.5396 8.5396 9.6034 9.6034 12.2112 12.2112 13.6925 13.6925 13.8882 13.8882 14.7416 14.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2185 PWs) bands (ev): -32.1610 -32.1610 -13.1924 -13.1924 -12.6048 -12.6048 -12.5580 -12.5580 -11.7299 -11.7299 -11.6652 -11.6652 -9.5633 -9.5633 -9.5466 -9.5466 -9.5446 -9.5446 0.8986 0.8986 6.7293 6.7293 8.6911 8.6911 9.4662 9.4662 13.2059 13.2059 13.4396 13.4396 13.5727 13.5727 14.7843 14.7843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2171 PWs) bands (ev): -32.1630 -32.1630 -13.1650 -13.1650 -12.5803 -12.5803 -12.5527 -12.5527 -11.7087 -11.7087 -11.6787 -11.6787 -9.5888 -9.5888 -9.5638 -9.5638 -9.5528 -9.5528 0.3256 0.3256 7.9725 7.9725 9.6388 9.6388 10.4023 10.4023 11.8593 11.8593 13.0398 13.0398 13.2155 13.2155 14.2533 14.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 2167 PWs) bands (ev): -32.1636 -32.1636 -13.1598 -13.1598 -12.5791 -12.5791 -12.5525 -12.5525 -11.7051 -11.7051 -11.6746 -11.6746 -9.5886 -9.5886 -9.5689 -9.5689 -9.5548 -9.5548 0.2106 0.2106 8.3160 8.3160 9.7891 9.7891 10.3595 10.3595 12.3194 12.3194 12.9208 12.9208 13.1838 13.1838 13.3244 13.3244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2187 PWs) bands (ev): -32.1618 -32.1618 -13.1762 -13.1762 -12.5854 -12.5854 -12.5515 -12.5515 -11.7213 -11.7213 -11.6830 -11.6830 -9.5844 -9.5844 -9.5568 -9.5568 -9.5486 -9.5486 0.5999 0.5999 7.4697 7.4697 9.1499 9.1499 9.8360 9.8360 12.1719 12.1719 13.4752 13.4752 13.7530 13.7530 14.0889 14.0889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2194 PWs) bands (ev): -32.1608 -32.1608 -13.1848 -13.1848 -12.5888 -12.5888 -12.5519 -12.5519 -11.7332 -11.7332 -11.6844 -11.6844 -9.5760 -9.5760 -9.5550 -9.5550 -9.5458 -9.5458 0.8394 0.8394 7.1724 7.1724 8.6670 8.6670 9.4505 9.4505 12.7253 12.7253 13.4003 13.4003 13.8054 13.8054 14.6535 14.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2177 PWs) bands (ev): -32.1615 -32.1615 -13.1852 -13.1852 -12.5975 -12.5975 -12.5565 -12.5565 -11.7252 -11.7252 -11.6694 -11.6694 -9.5693 -9.5693 -9.5523 -9.5523 -9.5468 -9.5468 0.7395 0.7395 7.0492 7.0492 8.8839 8.8839 9.7091 9.7091 12.4240 12.4240 13.5458 13.5458 13.6714 13.6714 14.9717 14.9718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2179 PWs) bands (ev): -32.1620 -32.1620 -13.1815 -13.1815 -12.5972 -12.5972 -12.5547 -12.5547 -11.7211 -11.7211 -11.6680 -11.6680 -9.5756 -9.5756 -9.5507 -9.5507 -9.5479 -9.5479 0.6315 0.6315 7.2749 7.2749 9.0158 9.0158 9.7027 9.7027 12.8199 12.8199 13.0463 13.0463 13.5805 13.5805 14.6600 14.6600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2187 PWs) bands (ev): -32.1618 -32.1618 -13.1762 -13.1762 -12.5854 -12.5854 -12.5515 -12.5515 -11.7213 -11.7213 -11.6830 -11.6830 -9.5844 -9.5844 -9.5568 -9.5568 -9.5486 -9.5486 0.5999 0.5999 7.4697 7.4697 9.1499 9.1499 9.8360 9.8360 12.1719 12.1719 13.4752 13.4752 13.7530 13.7530 14.0889 14.0889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2183 PWs) bands (ev): -32.1611 -32.1611 -13.1732 -13.1732 -12.5697 -12.5697 -12.5502 -12.5502 -11.7286 -11.7286 -11.7008 -11.7008 -9.5871 -9.5871 -9.5690 -9.5690 -9.5471 -9.5471 0.6622 0.6622 7.4881 7.4881 9.1922 9.1922 10.1205 10.1205 11.4815 11.4815 13.6080 13.6080 13.9522 13.9522 14.3462 14.3462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2194 PWs) bands (ev): -32.1605 -32.1605 -13.1749 -13.1749 -12.5672 -12.5672 -12.5459 -12.5459 -11.7405 -11.7405 -11.7056 -11.7056 -9.5870 -9.5870 -9.5718 -9.5718 -9.5457 -9.5457 0.7707 0.7707 7.5849 7.5849 8.9382 8.9382 9.5623 9.5623 12.0016 12.0016 13.6300 13.6300 13.8363 13.8363 14.1978 14.1978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2197 PWs) bands (ev): -32.1603 -32.1603 -13.1802 -13.1802 -12.5762 -12.5762 -12.5459 -12.5459 -11.7412 -11.7412 -11.6997 -11.6997 -9.5852 -9.5852 -9.5621 -9.5621 -9.5455 -9.5455 0.8504 0.8504 7.5592 7.5592 8.5585 8.5585 9.2784 9.2784 12.6211 12.6211 13.4143 13.4143 14.0000 14.0000 14.1997 14.1998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2194 PWs) bands (ev): -32.1608 -32.1608 -13.1848 -13.1848 -12.5888 -12.5888 -12.5519 -12.5519 -11.7332 -11.7332 -11.6844 -11.6844 -9.5760 -9.5760 -9.5550 -9.5550 -9.5458 -9.5458 0.8394 0.8394 7.1724 7.1724 8.6670 8.6670 9.4505 9.4505 12.7253 12.7253 13.4003 13.4003 13.8054 13.8054 14.6535 14.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2185 PWs) bands (ev): -32.1610 -32.1610 -13.1924 -13.1924 -12.6048 -12.6048 -12.5580 -12.5580 -11.7299 -11.7299 -11.6652 -11.6652 -9.5633 -9.5633 -9.5466 -9.5466 -9.5446 -9.5446 0.8986 0.8986 6.7293 6.7293 8.6911 8.6911 9.4662 9.4662 13.2059 13.2059 13.4396 13.4396 13.5727 13.5727 14.7843 14.7843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2194 PWs) bands (ev): -32.1608 -32.1608 -13.1848 -13.1848 -12.5888 -12.5888 -12.5519 -12.5519 -11.7332 -11.7332 -11.6844 -11.6844 -9.5760 -9.5760 -9.5550 -9.5550 -9.5458 -9.5458 0.8394 0.8394 7.1724 7.1724 8.6670 8.6670 9.4505 9.4505 12.7253 12.7253 13.4003 13.4003 13.8054 13.8054 14.6535 14.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2194 PWs) bands (ev): -32.1605 -32.1605 -13.1749 -13.1749 -12.5672 -12.5672 -12.5459 -12.5459 -11.7405 -11.7405 -11.7056 -11.7056 -9.5870 -9.5870 -9.5718 -9.5718 -9.5457 -9.5457 0.7707 0.7707 7.5849 7.5849 8.9382 8.9382 9.5623 9.5623 12.0016 12.0016 13.6300 13.6300 13.8363 13.8363 14.1978 14.1978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2185 PWs) bands (ev): -32.1604 -32.1604 -13.1704 -13.1704 -12.5568 -12.5568 -12.5438 -12.5438 -11.7468 -11.7468 -11.7123 -11.7123 -9.5866 -9.5866 -9.5844 -9.5844 -9.5455 -9.5455 0.7417 0.7417 7.6793 7.6793 9.0396 9.0396 10.0666 10.0666 11.3212 11.3212 13.9248 13.9248 14.0277 14.0277 14.1669 14.1672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2175 PWs) bands (ev): -32.1605 -32.1605 -13.1821 -13.1821 -12.5806 -12.5806 -12.5503 -12.5503 -11.7373 -11.7373 -11.6928 -11.6928 -9.5760 -9.5760 -9.5646 -9.5646 -9.5451 -9.5451 0.8460 0.8460 7.3310 7.3310 8.5396 8.5396 9.6034 9.6034 12.2112 12.2112 13.6925 13.6925 13.8882 13.8882 14.7416 14.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2194 PWs) bands (ev): -32.1608 -32.1608 -13.1848 -13.1848 -12.5888 -12.5888 -12.5519 -12.5519 -11.7332 -11.7332 -11.6844 -11.6844 -9.5760 -9.5760 -9.5550 -9.5550 -9.5458 -9.5458 0.8394 0.8394 7.1724 7.1724 8.6670 8.6670 9.4505 9.4505 12.7253 12.7253 13.4003 13.4003 13.8054 13.8054 14.6535 14.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2181 PWs) bands (ev): -32.1609 -32.1609 -13.1860 -13.1860 -12.5935 -12.5935 -12.5511 -12.5511 -11.7320 -11.7320 -11.6804 -11.6804 -9.5779 -9.5779 -9.5490 -9.5490 -9.5461 -9.5461 0.8360 0.8360 7.1617 7.1617 8.5974 8.5974 9.4305 9.4305 13.1840 13.1840 13.1885 13.1885 13.8934 13.8934 14.1475 14.1475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2197 PWs) bands (ev): -32.1603 -32.1603 -13.1802 -13.1802 -12.5762 -12.5762 -12.5459 -12.5459 -11.7412 -11.7412 -11.6997 -11.6997 -9.5852 -9.5852 -9.5621 -9.5621 -9.5455 -9.5455 0.8504 0.8504 7.5592 7.5592 8.5585 8.5585 9.2784 9.2784 12.6211 12.6211 13.4143 13.4143 14.0000 14.0000 14.1997 14.1998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0962 ev ! total energy = -238.43049428 Ry Harris-Foulkes estimate = -238.43049428 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -71.93069375 Ry hartree contribution = 48.21964188 Ry xc contribution = -50.24381764 Ry ewald contribution = -164.47559238 Ry smearing contrib. (-TS) = -0.00003238 Ry convergence has been achieved in 7 iterations Writing output data file YBi.save init_run : 1.00s CPU 1.09s WALL ( 1 calls) electrons : 20.00s CPU 20.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.82s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.26s CPU 16.62s WALL ( 8 calls) sum_band : 3.26s CPU 3.30s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.45s CPU 0.48s WALL ( 8 calls) mix_rho : 0.00s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 748 calls) cegterg : 15.77s CPU 16.03s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.71s WALL ( 352 calls) addusdens : 0.38s CPU 0.38s WALL ( 8 calls) Called by *egterg: h_psi : 10.90s CPU 11.17s WALL ( 1472 calls) s_psi : 0.31s CPU 0.32s WALL ( 1472 calls) g_psi : 0.02s CPU 0.02s WALL ( 1076 calls) cdiaghg : 4.26s CPU 4.32s WALL ( 1384 calls) cegterg:over : 0.30s CPU 0.32s WALL ( 1076 calls) cegterg:upda : 0.27s CPU 0.23s WALL ( 1076 calls) cegterg:last : 0.10s CPU 0.10s WALL ( 352 calls) cdiaghg:chol : 0.33s CPU 0.23s WALL ( 1384 calls) cdiaghg:inve : 0.07s CPU 0.08s WALL ( 1384 calls) cdiaghg:para : 0.27s CPU 0.28s WALL ( 2768 calls) Called by h_psi: h_psi:vloc : 10.02s CPU 10.38s WALL ( 1472 calls) h_psi:vnl : 0.88s CPU 0.78s WALL ( 1472 calls) add_vuspsi : 0.49s CPU 0.42s WALL ( 1472 calls) General routines calbec : 0.51s CPU 0.47s WALL ( 1824 calls) fft : 0.07s CPU 0.08s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 11.00s CPU 11.33s WALL ( 156092 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.29s CPU 4.19s WALL ( 156398 calls) PWSCF : 23.80s CPU 25.61s WALL This run was terminated on: 14:29:39 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=