Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 23 7 898 420 70 Max 39 24 9 902 435 72 Sum 1237 745 235 28811 13635 2277 bravais-lattice index = 14 lattice parameter (alat) = 8.3644 a.u. unit-cell volume = 413.8063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.364449 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: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Y read from file: /home/autes/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 5.00 208.98040 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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: 28811 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13635 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 116, 24) NL pseudopotentials 0.04 Mb ( 58, 50) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 902) G-vector shells 0.00 Mb ( 254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 116, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 50, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 15.99507, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 34.4 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.30 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 = 1.07E-04, avg # of iterations = 3.8 total cpu time spent up to now is 8.4 secs total energy = -94.78370842 Ry Harris-Foulkes estimate = -94.78595053 Ry estimated scf accuracy < 0.01665277 Ry iteration # 2 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.7 secs total energy = -94.78456776 Ry Harris-Foulkes estimate = -94.78439847 Ry estimated scf accuracy < 0.00561919 Ry iteration # 3 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15.2 secs total energy = -94.78530431 Ry Harris-Foulkes estimate = -94.78531024 Ry estimated scf accuracy < 0.00100634 Ry iteration # 4 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-06, avg # of iterations = 3.3 total cpu time spent up to now is 17.2 secs total energy = -94.78539980 Ry Harris-Foulkes estimate = -94.78556112 Ry estimated scf accuracy < 0.00036070 Ry iteration # 5 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 3.3 total cpu time spent up to now is 19.3 secs total energy = -94.78548879 Ry Harris-Foulkes estimate = -94.78550229 Ry estimated scf accuracy < 0.00003114 Ry iteration # 6 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.9 secs total energy = -94.78548759 Ry Harris-Foulkes estimate = -94.78549173 Ry estimated scf accuracy < 0.00000582 Ry iteration # 7 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 23.0 secs total energy = -94.78549002 Ry Harris-Foulkes estimate = -94.78549059 Ry estimated scf accuracy < 0.00000115 Ry iteration # 8 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.6 secs total energy = -94.78549012 Ry Harris-Foulkes estimate = -94.78549016 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-10, avg # of iterations = 3.2 total cpu time spent up to now is 26.5 secs total energy = -94.78549013 Ry Harris-Foulkes estimate = -94.78549014 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.6 total cpu time spent up to now is 28.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -34.6016 -34.6016 -15.5684 -15.5684 -14.1240 -14.1240 -14.1240 -14.1240 -2.6543 -2.6543 7.6373 7.6373 9.4956 9.4956 9.4956 9.4956 9.5813 9.5813 10.1309 10.1309 10.1309 10.1310 10.2149 10.2149 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 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 ( 1714 PWs) bands (ev): -34.6010 -34.6010 -15.5730 -15.5730 -14.1374 -14.1374 -14.1239 -14.1239 -2.4756 -2.4756 6.7557 6.7557 8.1879 8.1879 8.6527 8.6527 9.7772 9.7772 9.8249 9.8249 9.9487 9.9487 11.2237 11.2237 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 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1691 PWs) bands (ev): -34.5990 -34.5990 -15.5836 -15.5836 -14.1665 -14.1665 -14.1236 -14.1236 -2.0216 -2.0216 5.2679 5.2679 6.9487 6.9487 7.6620 7.6620 10.1421 10.1421 10.3715 10.3715 10.3896 10.3896 12.8247 12.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1691 PWs) bands (ev): -34.5976 -34.5976 -15.5923 -15.5923 -14.1890 -14.1890 -14.1234 -14.1234 -1.5780 -1.5780 4.2028 4.2028 6.3791 6.3791 7.1472 7.1472 10.8410 10.8410 10.9985 10.9985 10.9990 10.9990 12.1337 12.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1714 PWs) bands (ev): -34.6010 -34.6010 -15.5730 -15.5730 -14.1374 -14.1374 -14.1239 -14.1239 -2.4756 -2.4756 6.7557 6.7557 8.1879 8.1879 8.6527 8.6527 9.7772 9.7772 9.8249 9.8249 9.9487 9.9487 11.2237 11.2237 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 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1720 PWs) bands (ev): -34.6007 -34.6007 -15.5746 -15.5746 -14.1361 -14.1361 -14.1297 -14.1297 -2.4291 -2.4291 6.5246 6.5246 8.1436 8.1436 8.8121 8.8121 9.1454 9.1454 10.3381 10.3381 10.5025 10.5025 10.8758 10.8758 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 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 ( 1702 PWs) bands (ev): -34.5991 -34.5991 -15.5833 -15.5833 -14.1588 -14.1588 -14.1312 -14.1312 -2.1022 -2.1022 5.5435 5.5435 7.2021 7.2021 7.9610 7.9610 9.4044 9.4044 10.5930 10.5930 10.7692 10.7692 11.8145 11.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1696 PWs) bands (ev): -34.5974 -34.5974 -15.5927 -15.5927 -14.1827 -14.1827 -14.1322 -14.1322 -1.6867 -1.6867 4.6158 4.6158 6.4511 6.4511 7.2744 7.2744 9.9774 9.9774 11.1166 11.1166 11.2407 11.2407 12.5272 12.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1713 PWs) bands (ev): -34.5970 -34.5970 -15.5956 -15.5956 -14.1899 -14.1899 -14.1323 -14.1323 -1.5270 -1.5270 4.2945 4.2945 6.2602 6.2602 7.0334 7.0334 10.7727 10.7727 11.0113 11.0113 11.1428 11.1428 12.3353 12.3353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1696 PWs) bands (ev): -34.5979 -34.5979 -15.5897 -15.5897 -14.1762 -14.1762 -14.1307 -14.1307 -1.7952 -1.7952 4.8433 4.8433 6.5820 6.5820 7.2647 7.2647 10.3795 10.3795 10.6007 10.6007 11.1530 11.1530 12.2226 12.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1721 PWs) bands (ev): -34.5998 -34.5998 -15.5797 -15.5797 -14.1526 -14.1526 -14.1272 -14.1272 -2.2175 -2.2175 5.8883 5.8883 7.3512 7.3512 7.9140 7.9140 9.8682 9.8682 10.4752 10.4752 10.7310 10.7310 10.8842 10.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1691 PWs) bands (ev): -34.5990 -34.5990 -15.5836 -15.5836 -14.1665 -14.1665 -14.1236 -14.1236 -2.0216 -2.0216 5.2679 5.2679 6.9487 6.9487 7.6620 7.6620 10.1421 10.1421 10.3715 10.3715 10.3896 10.3896 12.8247 12.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1702 PWs) bands (ev): -34.5991 -34.5991 -15.5833 -15.5833 -14.1588 -14.1588 -14.1312 -14.1312 -2.1022 -2.1022 5.5435 5.5435 7.2021 7.2021 7.9610 7.9610 9.4044 9.4044 10.5930 10.5930 10.7692 10.7692 11.8145 11.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1708 PWs) bands (ev): -34.5979 -34.5979 -15.5893 -15.5893 -14.1636 -14.1636 -14.1429 -14.1429 -1.9913 -1.9913 5.3112 5.3112 7.4079 7.4079 8.3722 8.3722 8.5041 8.5041 10.6439 10.6439 11.4444 11.4444 11.5716 11.5716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1697 PWs) bands (ev): -34.5964 -34.5964 -15.5969 -15.5969 -14.1791 -14.1791 -14.1479 -14.1479 -1.7640 -1.7640 5.0569 5.0569 6.7544 6.7544 7.6821 7.6821 9.0258 9.0258 11.1647 11.1647 11.5162 11.5162 11.9091 11.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1711 PWs) bands (ev): -34.5959 -34.5959 -15.6003 -15.6003 -14.1860 -14.1860 -14.1505 -14.1505 -1.5789 -1.5789 4.8966 4.8966 6.0994 6.0994 7.1712 7.1712 9.7626 9.7626 11.2600 11.2600 11.4526 11.4526 12.2993 12.2993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1708 PWs) bands (ev): -34.5965 -34.5965 -15.5971 -15.5971 -14.1834 -14.1834 -14.1443 -14.1443 -1.5896 -1.5896 4.7289 4.7289 6.1576 6.1576 6.9975 6.9975 10.7482 10.7482 10.7564 10.7564 11.4425 11.4425 11.7186 11.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1696 PWs) bands (ev): -34.5979 -34.5979 -15.5897 -15.5897 -14.1762 -14.1762 -14.1307 -14.1307 -1.7952 -1.7952 4.8433 4.8433 6.5820 6.5820 7.2647 7.2647 10.3795 10.3795 10.6007 10.6007 11.1530 11.1530 12.2226 12.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1691 PWs) bands (ev): -34.5976 -34.5976 -15.5923 -15.5923 -14.1890 -14.1890 -14.1234 -14.1234 -1.5780 -1.5780 4.2028 4.2028 6.3791 6.3791 7.1472 7.1472 10.8410 10.8410 10.9985 10.9985 10.9990 10.9990 12.1337 12.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1696 PWs) bands (ev): -34.5974 -34.5974 -15.5927 -15.5927 -14.1827 -14.1827 -14.1322 -14.1322 -1.6867 -1.6867 4.6158 4.6158 6.4511 6.4511 7.2744 7.2744 9.9774 9.9774 11.1166 11.1166 11.2407 11.2407 12.5272 12.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1697 PWs) bands (ev): -34.5964 -34.5964 -15.5969 -15.5969 -14.1791 -14.1791 -14.1479 -14.1479 -1.7640 -1.7640 5.0569 5.0569 6.7544 6.7544 7.6821 7.6821 9.0258 9.0258 11.1647 11.1647 11.5162 11.5162 11.9091 11.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1712 PWs) bands (ev): -34.5955 -34.5955 -15.6017 -15.6017 -14.1859 -14.1859 -14.1538 -14.1538 -1.7616 -1.7616 5.1910 5.1910 7.2403 7.2403 8.1039 8.1039 8.3247 8.3247 10.9266 10.9267 11.5724 11.5726 11.7151 11.7153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1706 PWs) bands (ev): -34.5952 -34.5952 -15.6031 -15.6031 -14.1870 -14.1870 -14.1569 -14.1569 -1.6836 -1.6836 5.2492 5.2492 6.5981 6.5981 7.6300 7.6300 8.8636 8.8636 11.4795 11.4795 11.5898 11.5898 11.7260 11.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1711 PWs) bands (ev): -34.5959 -34.5959 -15.6003 -15.6003 -14.1860 -14.1860 -14.1505 -14.1505 -1.5789 -1.5789 4.8966 4.8966 6.0994 6.0994 7.1712 7.1712 9.7626 9.7626 11.2600 11.2600 11.4526 11.4526 12.2993 12.2993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1713 PWs) bands (ev): -34.5970 -34.5970 -15.5956 -15.5956 -14.1899 -14.1899 -14.1323 -14.1323 -1.5270 -1.5270 4.2945 4.2945 6.2602 6.2602 7.0334 7.0334 10.7727 10.7727 11.0113 11.0113 11.1428 11.1428 12.3353 12.3353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1702 PWs) bands (ev): -34.5991 -34.5991 -15.5833 -15.5833 -14.1588 -14.1588 -14.1312 -14.1312 -2.1022 -2.1022 5.5435 5.5435 7.2021 7.2021 7.9610 7.9610 9.4044 9.4044 10.5930 10.5930 10.7692 10.7692 11.8145 11.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1721 PWs) bands (ev): -34.5998 -34.5998 -15.5797 -15.5797 -14.1526 -14.1526 -14.1272 -14.1272 -2.2175 -2.2175 5.8883 5.8883 7.3512 7.3512 7.9140 7.9140 9.8682 9.8682 10.4752 10.4752 10.7310 10.7310 10.8842 10.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1699 PWs) bands (ev): -34.5975 -34.5975 -15.5915 -15.5915 -14.1732 -14.1732 -14.1393 -14.1393 -1.8269 -1.8269 5.0396 5.0396 6.7131 6.7131 7.3945 7.3945 9.7249 9.7249 11.0263 11.0263 11.3182 11.3182 11.6581 11.6581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1694 PWs) bands (ev): -34.5963 -34.5963 -15.5981 -15.5981 -14.1849 -14.1849 -14.1454 -14.1454 -1.5859 -1.5859 4.7385 4.7385 6.2292 6.2292 7.0155 7.0155 10.2841 10.2841 10.9695 10.9695 11.3685 11.3685 12.2137 12.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1696 PWs) bands (ev): -34.5974 -34.5974 -15.5927 -15.5927 -14.1827 -14.1827 -14.1322 -14.1322 -1.6867 -1.6867 4.6158 4.6158 6.4511 6.4511 7.2744 7.2744 9.9774 9.9774 11.1166 11.1166 11.2407 11.2407 12.5272 12.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1696 PWs) bands (ev): -34.5979 -34.5979 -15.5897 -15.5897 -14.1762 -14.1762 -14.1307 -14.1307 -1.7952 -1.7952 4.8433 4.8433 6.5820 6.5820 7.2647 7.2647 10.3795 10.3795 10.6007 10.6007 11.1530 11.1530 12.2226 12.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1699 PWs) bands (ev): -34.5975 -34.5975 -15.5915 -15.5915 -14.1732 -14.1732 -14.1393 -14.1393 -1.8269 -1.8269 5.0396 5.0396 6.7131 6.7131 7.3945 7.3945 9.7249 9.7249 11.0263 11.0263 11.3182 11.3182 11.6581 11.6581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1697 PWs) bands (ev): -34.5964 -34.5964 -15.5969 -15.5969 -14.1791 -14.1791 -14.1479 -14.1479 -1.7640 -1.7640 5.0569 5.0569 6.7544 6.7544 7.6821 7.6821 9.0258 9.0258 11.1647 11.1647 11.5162 11.5162 11.9091 11.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1691 PWs) bands (ev): -34.5955 -34.5955 -15.6015 -15.6015 -14.1836 -14.1836 -14.1563 -14.1563 -1.6544 -1.6544 5.1536 5.1536 6.4989 6.4989 7.1196 7.1196 9.5554 9.5554 11.1805 11.1805 11.3998 11.3998 11.7607 11.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1696 PWs) bands (ev): -34.5954 -34.5954 -15.6020 -15.6020 -14.1828 -14.1828 -14.1587 -14.1587 -1.5743 -1.5743 5.1274 5.1274 6.1150 6.1150 6.8422 6.8422 10.1780 10.1780 10.9801 10.9801 11.5534 11.5534 11.7630 11.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1694 PWs) bands (ev): -34.5963 -34.5963 -15.5981 -15.5981 -14.1849 -14.1849 -14.1454 -14.1454 -1.5859 -1.5859 4.7385 4.7385 6.2292 6.2292 7.0155 7.0155 10.2841 10.2841 10.9695 10.9695 11.3685 11.3685 12.2137 12.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1713 PWs) bands (ev): -34.5970 -34.5970 -15.5956 -15.5956 -14.1899 -14.1899 -14.1323 -14.1323 -1.5270 -1.5270 4.2945 4.2945 6.2602 6.2602 7.0334 7.0334 10.7727 10.7727 11.0113 11.0113 11.1428 11.1428 12.3353 12.3353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1694 PWs) bands (ev): -34.5963 -34.5963 -15.5981 -15.5981 -14.1849 -14.1849 -14.1454 -14.1454 -1.5859 -1.5859 4.7385 4.7385 6.2292 6.2292 7.0155 7.0155 10.2841 10.2841 10.9695 10.9695 11.3685 11.3685 12.2137 12.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1691 PWs) bands (ev): -34.5955 -34.5955 -15.6015 -15.6015 -14.1836 -14.1836 -14.1563 -14.1563 -1.6544 -1.6544 5.1536 5.1536 6.4989 6.4989 7.1196 7.1196 9.5554 9.5554 11.1805 11.1805 11.3998 11.3998 11.7607 11.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1706 PWs) bands (ev): -34.5952 -34.5952 -15.6031 -15.6031 -14.1870 -14.1870 -14.1569 -14.1569 -1.6836 -1.6836 5.2492 5.2492 6.5981 6.5981 7.6300 7.6300 8.8636 8.8636 11.4795 11.4795 11.5898 11.5898 11.7260 11.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1711 PWs) bands (ev): -34.5959 -34.5959 -15.6003 -15.6003 -14.1860 -14.1860 -14.1505 -14.1505 -1.5789 -1.5789 4.8966 4.8966 6.0994 6.0994 7.1712 7.1712 9.7626 9.7626 11.2600 11.2600 11.4526 11.4526 12.2993 12.2993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1694 PWs) bands (ev): -34.5963 -34.5963 -15.5981 -15.5981 -14.1849 -14.1849 -14.1454 -14.1454 -1.5859 -1.5859 4.7385 4.7385 6.2292 6.2292 7.0155 7.0155 10.2841 10.2841 10.9695 10.9695 11.3685 11.3685 12.2137 12.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1708 PWs) bands (ev): -34.5965 -34.5965 -15.5971 -15.5971 -14.1834 -14.1834 -14.1443 -14.1443 -1.5896 -1.5896 4.7289 4.7289 6.1576 6.1576 6.9975 6.9975 10.7482 10.7482 10.7564 10.7564 11.4425 11.4425 11.7186 11.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1696 PWs) bands (ev): -34.5954 -34.5954 -15.6020 -15.6020 -14.1828 -14.1828 -14.1587 -14.1587 -1.5743 -1.5743 5.1274 5.1274 6.1150 6.1150 6.8422 6.8422 10.1780 10.1780 10.9801 10.9801 11.5534 11.5534 11.7630 11.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6527 ev ! total energy = -94.78549013 Ry Harris-Foulkes estimate = -94.78549013 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.49927958 Ry hartree contribution = 16.14943668 Ry xc contribution = -20.71377685 Ry ewald contribution = -66.72183804 Ry smearing contrib. (-TS) = -0.00003234 Ry convergence has been achieved in 10 iterations Writing output data file YBi.save init_run : 1.19s CPU 1.85s WALL ( 1 calls) electrons : 23.38s CPU 24.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 1.03s WALL ( 1 calls) potinit : 0.04s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 19.04s CPU 19.35s WALL ( 11 calls) sum_band : 3.90s CPU 4.05s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.08s WALL ( 11 calls) newd : 0.32s CPU 0.34s WALL ( 11 calls) mix_rho : 0.05s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 1012 calls) cegterg : 18.55s CPU 18.82s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.11s WALL ( 484 calls) addusdens : 0.12s CPU 0.11s WALL ( 11 calls) Called by *egterg: h_psi : 15.54s CPU 16.36s WALL ( 1842 calls) s_psi : 0.33s CPU 0.39s WALL ( 1842 calls) g_psi : 0.01s CPU 0.02s WALL ( 1314 calls) cdiaghg : 2.05s CPU 2.08s WALL ( 1754 calls) cegterg:over : 0.26s CPU 0.29s WALL ( 1314 calls) cegterg:upda : 0.07s CPU 0.08s WALL ( 1314 calls) cegterg:last : 0.06s CPU 0.05s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 14.95s CPU 15.64s WALL ( 1842 calls) h_psi:vnl : 0.59s CPU 0.71s WALL ( 1842 calls) add_vuspsi : 0.24s CPU 0.28s WALL ( 1842 calls) General routines calbec : 0.46s CPU 0.54s WALL ( 2326 calls) fft : 0.17s CPU 0.25s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 17.91s CPU 18.52s WALL ( 140432 calls) interpolate : 0.07s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 14.46s CPU 13.66s WALL ( 140855 calls) PWSCF : 26.68s CPU 30.39s WALL This run was terminated on: 14:26:13 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=