Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:46 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 55 24 7 1631 480 79 Max 57 25 8 1635 494 84 Sum 1993 889 265 58767 17477 2891 bravais-lattice index = 14 lattice parameter (alat) = 7.9560 a.u. unit-cell volume = 356.0926 (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 = 51.0000 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)= 7.955961 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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) Sc 11.00 44.95590 Sc( 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: 58767 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 ( 142, 34) NL pseudopotentials 0.07 Mb ( 71, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1632) G-vector shells 0.00 Mb ( 427) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 142, 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) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 25.99658, renormalised to 26.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 5.1 total cpu time spent up to now is 8.8 secs total energy = -252.77256771 Ry Harris-Foulkes estimate = -252.77714775 Ry estimated scf accuracy < 0.01585667 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-05, avg # of iterations = 4.1 total cpu time spent up to now is 11.7 secs total energy = -252.77362704 Ry Harris-Foulkes estimate = -252.77731739 Ry estimated scf accuracy < 0.00676047 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.2 total cpu time spent up to now is 14.6 secs total energy = -252.77555257 Ry Harris-Foulkes estimate = -252.77670910 Ry estimated scf accuracy < 0.00295130 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 4.1 total cpu time spent up to now is 17.2 secs total energy = -252.77613791 Ry Harris-Foulkes estimate = -252.77613798 Ry estimated scf accuracy < 0.00005173 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.7 total cpu time spent up to now is 20.2 secs total energy = -252.77615404 Ry Harris-Foulkes estimate = -252.77615525 Ry estimated scf accuracy < 0.00000321 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 4.7 total cpu time spent up to now is 22.8 secs total energy = -252.77615512 Ry Harris-Foulkes estimate = -252.77615519 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-10, avg # of iterations = 4.1 total cpu time spent up to now is 25.4 secs total energy = -252.77615514 Ry Harris-Foulkes estimate = -252.77615516 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-11, avg # of iterations = 4.5 total cpu time spent up to now is 28.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -38.8238 -38.8238 -17.7844 -17.7844 -17.2769 -17.2769 -17.2769 -17.2769 -12.3300 -12.3300 -12.3300 -12.3300 -9.3802 -9.3802 -9.3802 -9.3802 -9.3428 -9.3428 -0.3554 -0.3554 10.7645 10.7645 12.0080 12.0080 12.0080 12.0080 12.0624 12.0624 12.4320 12.4320 12.4320 12.4320 13.4159 13.4159 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 ( 2181 PWs) bands (ev): -38.8234 -38.8234 -17.7883 -17.7883 -17.2831 -17.2831 -17.2800 -17.2800 -12.3270 -12.3270 -12.3262 -12.3262 -9.3771 -9.3771 -9.3736 -9.3736 -9.3395 -9.3395 -0.1563 -0.1563 9.7225 9.7225 11.1028 11.1028 11.4698 11.4698 12.2263 12.2263 12.2309 12.2309 12.5531 12.5531 13.6397 13.6397 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 0.4988 0.4988 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): -38.8225 -38.8225 -17.7966 -17.7966 -17.2964 -17.2964 -17.2866 -17.2866 -12.3193 -12.3193 -12.3168 -12.3168 -9.3691 -9.3691 -9.3581 -9.3581 -9.3312 -9.3312 0.3666 0.3666 7.9692 7.9692 9.8866 9.8866 10.5682 10.5682 12.5601 12.5601 12.5643 12.5643 12.7317 12.7317 14.8757 14.8757 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 ( 2195 PWs) bands (ev): -38.8218 -38.8218 -17.8034 -17.8034 -17.3071 -17.3071 -17.2918 -17.2918 -12.3133 -12.3133 -12.3095 -12.3095 -9.3632 -9.3632 -9.3457 -9.3457 -9.3245 -9.3245 0.9103 0.9103 6.6582 6.6582 9.3191 9.3191 10.0766 10.0766 12.8838 12.8838 12.8992 12.8992 13.1099 13.1099 14.9638 14.9638 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 ( 2181 PWs) bands (ev): -38.8234 -38.8234 -17.7883 -17.7883 -17.2831 -17.2831 -17.2800 -17.2800 -12.3270 -12.3270 -12.3262 -12.3262 -9.3771 -9.3771 -9.3736 -9.3736 -9.3395 -9.3395 -0.1563 -0.1563 9.7225 9.7225 11.1028 11.1028 11.4698 11.4698 12.2263 12.2263 12.2309 12.2309 12.5531 12.5531 13.6397 13.6397 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 0.4988 0.4988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2177 PWs) bands (ev): -38.8233 -38.8233 -17.7892 -17.7892 -17.2856 -17.2856 -17.2795 -17.2795 -12.3291 -12.3291 -12.3227 -12.3227 -9.3785 -9.3785 -9.3707 -9.3707 -9.3381 -9.3381 -0.0972 -0.0972 9.4997 9.4997 11.0625 11.0625 11.5645 11.5645 11.7630 11.7630 12.5064 12.5064 12.9087 12.9087 13.5414 13.5414 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2178 PWs) bands (ev): -38.8226 -38.8226 -17.7952 -17.7952 -17.2948 -17.2948 -17.2845 -17.2845 -12.3246 -12.3246 -12.3160 -12.3160 -9.3732 -9.3732 -9.3612 -9.3612 -9.3312 -9.3312 0.2984 0.2984 8.3381 8.3381 10.0647 10.0647 10.7767 10.7767 11.9969 11.9969 12.6801 12.6801 13.0583 13.0583 13.9532 13.9532 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 ( 2204 PWs) bands (ev): -38.8218 -38.8218 -17.8018 -17.8018 -17.3039 -17.3039 -17.2912 -17.2912 -12.3170 -12.3170 -12.3114 -12.3114 -9.3656 -9.3656 -9.3518 -9.3518 -9.3245 -9.3245 0.8267 0.8267 7.1286 7.1286 9.2812 9.2812 10.1268 10.1268 12.4166 12.4166 12.9678 12.9678 13.1713 13.1713 14.6640 14.6640 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 ( 2191 PWs) bands (ev): -38.8216 -38.8216 -17.8040 -17.8040 -17.3068 -17.3068 -17.2935 -17.2935 -12.3137 -12.3137 -12.3099 -12.3099 -9.3630 -9.3630 -9.3473 -9.3473 -9.3227 -9.3227 1.0337 1.0337 6.7150 6.7150 9.0675 9.0675 9.9034 9.9034 12.8578 12.8578 12.9252 12.9252 13.1350 13.1350 14.5536 14.5536 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): -38.8220 -38.8220 -17.8001 -17.8001 -17.3015 -17.3015 -17.2898 -17.2898 -12.3188 -12.3188 -12.3116 -12.3116 -9.3672 -9.3672 -9.3525 -9.3525 -9.3268 -9.3268 0.6693 0.6693 7.4659 7.4659 9.3997 9.3997 10.1301 10.1301 12.5763 12.5763 12.8431 12.8431 13.1079 13.1079 14.1792 14.1792 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 ( 2183 PWs) bands (ev): -38.8228 -38.8228 -17.7932 -17.7932 -17.2912 -17.2912 -17.2835 -17.2835 -12.3249 -12.3249 -12.3189 -12.3189 -9.3737 -9.3737 -9.3642 -9.3642 -9.3343 -9.3343 0.1449 0.1449 8.7502 8.7502 10.2478 10.2478 10.7562 10.7562 12.2547 12.2547 12.6246 12.6246 13.0617 13.0617 13.4735 13.4735 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): -38.8225 -38.8225 -17.7966 -17.7966 -17.2964 -17.2964 -17.2866 -17.2866 -12.3193 -12.3193 -12.3168 -12.3168 -9.3691 -9.3691 -9.3581 -9.3581 -9.3312 -9.3312 0.3666 0.3666 7.9692 7.9692 9.8866 9.8866 10.5682 10.5682 12.5601 12.5601 12.5643 12.5643 12.7317 12.7317 14.8757 14.8757 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 ( 2178 PWs) bands (ev): -38.8226 -38.8226 -17.7952 -17.7952 -17.2948 -17.2948 -17.2845 -17.2845 -12.3246 -12.3246 -12.3160 -12.3160 -9.3732 -9.3732 -9.3612 -9.3612 -9.3312 -9.3312 0.2984 0.2984 8.3381 8.3381 10.0647 10.0647 10.7767 10.7767 11.9969 11.9969 12.6801 12.6801 13.0583 13.0583 13.9532 13.9532 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 ( 2185 PWs) bands (ev): -38.8222 -38.8222 -17.7969 -17.7969 -17.2983 -17.2983 -17.2848 -17.2848 -12.3266 -12.3266 -12.3139 -12.3139 -9.3757 -9.3757 -9.3608 -9.3608 -9.3261 -9.3261 0.5001 0.5001 7.9912 7.9912 10.1894 10.1894 11.0788 11.0788 11.2642 11.2642 12.6854 12.6854 13.4187 13.4187 13.7780 13.7782 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 0.3299 0.4082 ( 2185 PWs) bands (ev): -38.8216 -38.8216 -17.8004 -17.8004 -17.3019 -17.3019 -17.2895 -17.2895 -12.3225 -12.3225 -12.3132 -12.3132 -9.3708 -9.3708 -9.3601 -9.3601 -9.3206 -9.3206 0.8556 0.8556 7.5047 7.5047 9.4317 9.4317 10.4040 10.4040 11.7175 11.7175 13.0043 13.0043 13.3153 13.3153 13.6747 13.6747 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 ( 2191 PWs) bands (ev): -38.8213 -38.8213 -17.8031 -17.8031 -17.3032 -17.3032 -17.2950 -17.2950 -12.3159 -12.3159 -12.3141 -12.3141 -9.3650 -9.3650 -9.3566 -9.3566 -9.3194 -9.3194 1.1049 1.1049 7.2874 7.2874 8.6120 8.6120 9.9531 9.9531 12.2715 12.2715 13.0690 13.0690 13.2678 13.2678 13.9037 13.9037 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): -38.8215 -38.8215 -17.8030 -17.8030 -17.3038 -17.3038 -17.2942 -17.2942 -12.3171 -12.3171 -12.3105 -12.3105 -9.3654 -9.3654 -9.3509 -9.3509 -9.3223 -9.3223 1.0123 1.0123 7.2656 7.2656 8.6746 8.6746 9.8474 9.8474 12.7945 12.7945 12.8674 12.8674 13.3704 13.3704 13.5758 13.5758 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): -38.8220 -38.8220 -17.8001 -17.8001 -17.3015 -17.3015 -17.2898 -17.2898 -12.3188 -12.3188 -12.3116 -12.3116 -9.3672 -9.3672 -9.3525 -9.3525 -9.3268 -9.3268 0.6693 0.6693 7.4659 7.4659 9.3997 9.3997 10.1301 10.1301 12.5763 12.5763 12.8431 12.8431 13.1079 13.1079 14.1792 14.1792 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 ( 2195 PWs) bands (ev): -38.8218 -38.8218 -17.8034 -17.8034 -17.3071 -17.3071 -17.2918 -17.2918 -12.3133 -12.3133 -12.3095 -12.3095 -9.3632 -9.3632 -9.3457 -9.3457 -9.3245 -9.3245 0.9103 0.9103 6.6582 6.6582 9.3191 9.3191 10.0766 10.0766 12.8838 12.8838 12.8992 12.8992 13.1099 13.1099 14.9638 14.9638 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 ( 2204 PWs) bands (ev): -38.8218 -38.8218 -17.8018 -17.8018 -17.3039 -17.3039 -17.2912 -17.2912 -12.3170 -12.3170 -12.3114 -12.3114 -9.3656 -9.3656 -9.3518 -9.3518 -9.3245 -9.3245 0.8267 0.8267 7.1286 7.1286 9.2812 9.2812 10.1268 10.1268 12.4166 12.4166 12.9678 12.9678 13.1713 13.1713 14.6640 14.6640 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 ( 2185 PWs) bands (ev): -38.8216 -38.8216 -17.8004 -17.8004 -17.3019 -17.3019 -17.2895 -17.2895 -12.3225 -12.3225 -12.3132 -12.3132 -9.3708 -9.3708 -9.3601 -9.3601 -9.3206 -9.3206 0.8556 0.8556 7.5047 7.5047 9.4317 9.4317 10.4040 10.4040 11.7175 11.7175 13.0043 13.0043 13.3153 13.3153 13.6747 13.6747 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 ( 2184 PWs) bands (ev): -38.8214 -38.8214 -17.8004 -17.8004 -17.3021 -17.3021 -17.2887 -17.2887 -12.3247 -12.3247 -12.3150 -12.3150 -9.3744 -9.3744 -9.3647 -9.3647 -9.3164 -9.3164 0.9731 0.9731 7.4086 7.4086 9.8806 9.8806 10.9266 10.9266 10.9353 10.9353 12.8410 12.8410 13.3368 13.3368 13.3926 13.3926 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 ( 2197 PWs) bands (ev): -38.8212 -38.8212 -17.8016 -17.8016 -17.3021 -17.3021 -17.2919 -17.2919 -12.3216 -12.3216 -12.3158 -12.3158 -9.3698 -9.3698 -9.3651 -9.3651 -9.3161 -9.3161 1.0817 1.0817 7.4407 7.4407 9.1625 9.1625 10.3020 10.3020 11.5787 11.5787 13.2432 13.2432 13.2927 13.2927 13.3547 13.3547 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2191 PWs) bands (ev): -38.8213 -38.8213 -17.8031 -17.8031 -17.3032 -17.3032 -17.2950 -17.2950 -12.3159 -12.3159 -12.3141 -12.3141 -9.3650 -9.3650 -9.3566 -9.3566 -9.3194 -9.3194 1.1049 1.1049 7.2874 7.2874 8.6120 8.6120 9.9531 9.9531 12.2715 12.2715 13.0690 13.0690 13.2678 13.2678 13.9037 13.9037 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 ( 2191 PWs) bands (ev): -38.8216 -38.8216 -17.8040 -17.8040 -17.3068 -17.3068 -17.2935 -17.2935 -12.3137 -12.3137 -12.3099 -12.3099 -9.3630 -9.3630 -9.3473 -9.3473 -9.3227 -9.3227 1.0337 1.0337 6.7150 6.7150 9.0675 9.0675 9.9034 9.9034 12.8578 12.8578 12.9252 12.9252 13.1350 13.1350 14.5536 14.5536 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 ( 2178 PWs) bands (ev): -38.8226 -38.8226 -17.7952 -17.7952 -17.2948 -17.2948 -17.2845 -17.2845 -12.3246 -12.3246 -12.3160 -12.3160 -9.3732 -9.3732 -9.3612 -9.3612 -9.3312 -9.3312 0.2984 0.2984 8.3381 8.3381 10.0647 10.0647 10.7767 10.7767 11.9969 11.9969 12.6801 12.6801 13.0583 13.0583 13.9532 13.9532 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 ( 2183 PWs) bands (ev): -38.8228 -38.8228 -17.7932 -17.7932 -17.2912 -17.2912 -17.2835 -17.2835 -12.3249 -12.3249 -12.3189 -12.3189 -9.3737 -9.3737 -9.3642 -9.3642 -9.3343 -9.3343 0.1449 0.1449 8.7502 8.7502 10.2478 10.2478 10.7562 10.7562 12.2547 12.2547 12.6246 12.6246 13.0617 13.0617 13.4735 13.4735 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 ( 2189 PWs) bands (ev): -38.8220 -38.8220 -17.7996 -17.7996 -17.3007 -17.3007 -17.2890 -17.2890 -12.3217 -12.3217 -12.3123 -12.3123 -9.3699 -9.3699 -9.3562 -9.3562 -9.3252 -9.3252 0.6818 0.6818 7.6723 7.6723 9.4436 9.4436 10.1879 10.1879 12.2256 12.2256 12.9519 12.9519 13.3167 13.3167 13.6035 13.6035 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 ( 2198 PWs) bands (ev): -38.8215 -38.8215 -17.8031 -17.8031 -17.3039 -17.3039 -17.2943 -17.2943 -12.3168 -12.3168 -12.3118 -12.3118 -9.3655 -9.3655 -9.3529 -9.3529 -9.3213 -9.3213 1.0421 1.0421 7.1878 7.1878 8.8387 8.8387 9.7967 9.7967 12.6052 12.6052 12.9683 12.9683 13.2040 13.2040 13.9350 13.9350 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 ( 2204 PWs) bands (ev): -38.8218 -38.8218 -17.8018 -17.8018 -17.3039 -17.3039 -17.2912 -17.2912 -12.3170 -12.3170 -12.3114 -12.3114 -9.3656 -9.3656 -9.3518 -9.3518 -9.3245 -9.3245 0.8267 0.8267 7.1286 7.1286 9.2812 9.2812 10.1268 10.1268 12.4166 12.4166 12.9678 12.9678 13.1713 13.1713 14.6640 14.6640 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): -38.8220 -38.8220 -17.8001 -17.8001 -17.3015 -17.3015 -17.2898 -17.2898 -12.3188 -12.3188 -12.3116 -12.3116 -9.3672 -9.3672 -9.3525 -9.3525 -9.3268 -9.3268 0.6693 0.6693 7.4659 7.4659 9.3997 9.3997 10.1301 10.1301 12.5763 12.5763 12.8431 12.8431 13.1079 13.1079 14.1792 14.1792 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 ( 2189 PWs) bands (ev): -38.8220 -38.8220 -17.7996 -17.7996 -17.3007 -17.3007 -17.2890 -17.2890 -12.3217 -12.3217 -12.3123 -12.3123 -9.3699 -9.3699 -9.3562 -9.3562 -9.3252 -9.3252 0.6818 0.6818 7.6723 7.6723 9.4436 9.4436 10.1879 10.1879 12.2256 12.2256 12.9519 12.9519 13.3167 13.3167 13.6035 13.6035 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 ( 2185 PWs) bands (ev): -38.8216 -38.8216 -17.8004 -17.8004 -17.3019 -17.3019 -17.2895 -17.2895 -12.3225 -12.3225 -12.3132 -12.3132 -9.3708 -9.3708 -9.3601 -9.3601 -9.3206 -9.3206 0.8556 0.8556 7.5047 7.5047 9.4317 9.4317 10.4040 10.4040 11.7175 11.7175 13.0043 13.0043 13.3153 13.3153 13.6747 13.6747 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): -38.8213 -38.8213 -17.8020 -17.8020 -17.3020 -17.3020 -17.2932 -17.2932 -12.3201 -12.3201 -12.3144 -12.3144 -9.3689 -9.3689 -9.3607 -9.3607 -9.3179 -9.3179 1.0663 1.0663 7.4696 7.4696 9.0712 9.0712 9.7760 9.7760 12.1526 12.1526 13.1656 13.1656 13.1958 13.1958 13.3698 13.3698 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 ( 2213 PWs) bands (ev): -38.8212 -38.8212 -17.8033 -17.8033 -17.3013 -17.3013 -17.2970 -17.2970 -12.3173 -12.3173 -12.3143 -12.3143 -9.3671 -9.3671 -9.3565 -9.3565 -9.3189 -9.3189 1.1509 1.1509 7.5376 7.5376 8.5341 8.5341 9.5289 9.5289 12.5621 12.5621 13.0018 13.0018 13.3717 13.3717 13.4653 13.4653 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 ( 2198 PWs) bands (ev): -38.8215 -38.8215 -17.8031 -17.8031 -17.3039 -17.3039 -17.2943 -17.2943 -12.3168 -12.3168 -12.3118 -12.3118 -9.3655 -9.3655 -9.3529 -9.3529 -9.3213 -9.3213 1.0421 1.0421 7.1878 7.1878 8.8387 8.8387 9.7967 9.7967 12.6052 12.6052 12.9683 12.9683 13.2040 13.2040 13.9350 13.9350 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 ( 2191 PWs) bands (ev): -38.8216 -38.8216 -17.8040 -17.8040 -17.3068 -17.3068 -17.2935 -17.2935 -12.3137 -12.3137 -12.3099 -12.3099 -9.3630 -9.3630 -9.3473 -9.3473 -9.3227 -9.3227 1.0337 1.0337 6.7150 6.7150 9.0675 9.0675 9.9034 9.9034 12.8578 12.8578 12.9252 12.9252 13.1350 13.1350 14.5536 14.5536 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 ( 2198 PWs) bands (ev): -38.8215 -38.8215 -17.8031 -17.8031 -17.3039 -17.3039 -17.2943 -17.2943 -12.3168 -12.3168 -12.3118 -12.3118 -9.3655 -9.3655 -9.3529 -9.3529 -9.3213 -9.3213 1.0421 1.0421 7.1878 7.1878 8.8387 8.8387 9.7967 9.7967 12.6052 12.6052 12.9683 12.9683 13.2040 13.2040 13.9350 13.9350 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): -38.8213 -38.8213 -17.8020 -17.8020 -17.3020 -17.3020 -17.2932 -17.2932 -12.3201 -12.3201 -12.3144 -12.3144 -9.3689 -9.3689 -9.3607 -9.3607 -9.3179 -9.3179 1.0663 1.0663 7.4696 7.4696 9.0712 9.0712 9.7760 9.7760 12.1526 12.1526 13.1656 13.1656 13.1958 13.1958 13.3698 13.3698 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 ( 2197 PWs) bands (ev): -38.8212 -38.8212 -17.8016 -17.8016 -17.3021 -17.3021 -17.2919 -17.2919 -12.3216 -12.3216 -12.3158 -12.3158 -9.3698 -9.3698 -9.3651 -9.3651 -9.3161 -9.3161 1.0817 1.0817 7.4407 7.4407 9.1625 9.1625 10.3020 10.3020 11.5787 11.5787 13.2432 13.2432 13.2927 13.2927 13.3547 13.3547 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2191 PWs) bands (ev): -38.8213 -38.8213 -17.8031 -17.8031 -17.3032 -17.3032 -17.2950 -17.2950 -12.3159 -12.3159 -12.3141 -12.3141 -9.3650 -9.3650 -9.3566 -9.3566 -9.3194 -9.3194 1.1049 1.1049 7.2874 7.2874 8.6120 8.6120 9.9531 9.9531 12.2715 12.2715 13.0690 13.0690 13.2678 13.2678 13.9037 13.9037 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 ( 2198 PWs) bands (ev): -38.8215 -38.8215 -17.8031 -17.8031 -17.3039 -17.3039 -17.2943 -17.2943 -12.3168 -12.3168 -12.3118 -12.3118 -9.3655 -9.3655 -9.3529 -9.3529 -9.3213 -9.3213 1.0421 1.0421 7.1878 7.1878 8.8387 8.8387 9.7967 9.7967 12.6052 12.6052 12.9683 12.9683 13.2040 13.2040 13.9350 13.9350 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): -38.8215 -38.8215 -17.8030 -17.8030 -17.3038 -17.3038 -17.2942 -17.2942 -12.3171 -12.3171 -12.3105 -12.3105 -9.3654 -9.3654 -9.3509 -9.3509 -9.3223 -9.3223 1.0123 1.0123 7.2656 7.2656 8.6746 8.6746 9.8474 9.8474 12.7945 12.7945 12.8674 12.8674 13.3704 13.3704 13.5758 13.5758 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 ( 2213 PWs) bands (ev): -38.8212 -38.8212 -17.8033 -17.8033 -17.3013 -17.3013 -17.2970 -17.2970 -12.3173 -12.3173 -12.3143 -12.3143 -9.3671 -9.3671 -9.3565 -9.3565 -9.3189 -9.3189 1.1509 1.1509 7.5376 7.5376 8.5341 8.5341 9.5289 9.5289 12.5621 12.5621 13.0018 13.0018 13.3717 13.3717 13.4653 13.4653 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 11.4698 ev ! total energy = -252.77615515 Ry Harris-Foulkes estimate = -252.77615516 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.87727291 Ry hartree contribution = 53.91023781 Ry xc contribution = -49.85557090 Ry ewald contribution = -172.95351635 Ry smearing contrib. (-TS) = -0.00003281 Ry convergence has been achieved in 8 iterations Writing output data file ScBi.save init_run : 0.87s CPU 0.97s WALL ( 1 calls) electrons : 24.80s CPU 25.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.72s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.69s CPU 21.14s WALL ( 9 calls) sum_band : 3.60s CPU 3.65s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.44s CPU 0.48s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 836 calls) cegterg : 20.15s CPU 20.46s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.80s WALL ( 396 calls) addusdens : 0.37s CPU 0.38s WALL ( 9 calls) Called by *egterg: h_psi : 12.87s CPU 13.09s WALL ( 2065 calls) s_psi : 0.39s CPU 0.39s WALL ( 2065 calls) g_psi : 0.02s CPU 0.02s WALL ( 1625 calls) cdiaghg : 6.24s CPU 6.39s WALL ( 1977 calls) cegterg:over : 0.42s CPU 0.41s WALL ( 1625 calls) cegterg:upda : 0.31s CPU 0.31s WALL ( 1625 calls) cegterg:last : 0.20s CPU 0.15s WALL ( 429 calls) cdiaghg:chol : 0.28s CPU 0.33s WALL ( 1977 calls) cdiaghg:inve : 0.11s CPU 0.12s WALL ( 1977 calls) cdiaghg:para : 0.43s CPU 0.41s WALL ( 3954 calls) Called by h_psi: h_psi:vloc : 12.00s CPU 12.13s WALL ( 2065 calls) h_psi:vnl : 0.86s CPU 0.94s WALL ( 2065 calls) add_vuspsi : 0.50s CPU 0.51s WALL ( 2065 calls) General routines calbec : 0.48s CPU 0.55s WALL ( 2461 calls) fft : 0.08s CPU 0.12s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 13.00s CPU 13.16s WALL ( 181556 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.56s CPU 4.70s WALL ( 181901 calls) PWSCF : 28.46s CPU 30.34s WALL This run was terminated on: 14:29:16 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=