Program PWSCF v.5.1.1 starts on 27Aug2015 at 11: 9:15 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 23 12 3 506 189 32 Max 24 13 4 508 203 37 Sum 1111 583 187 24309 9377 1687 bravais-lattice index = 14 lattice parameter (alat) = 7.0380 a.u. unit-cell volume = 246.5054 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 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)= 7.037966 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9377 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 52, 16) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 507) G-vector shells 0.00 Mb ( 211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 52, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 48, 2, 16) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 7.99913, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 37.7 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 42.4 secs total energy = -26.15107477 Ry Harris-Foulkes estimate = -26.23547067 Ry estimated scf accuracy < 0.23186329 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 1.0 total cpu time spent up to now is 44.3 secs total energy = -26.16738699 Ry Harris-Foulkes estimate = -26.17476899 Ry estimated scf accuracy < 0.02382008 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.1 secs total energy = -26.17092281 Ry Harris-Foulkes estimate = -26.17113892 Ry estimated scf accuracy < 0.00355666 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 2.7 total cpu time spent up to now is 47.9 secs total energy = -26.17120779 Ry Harris-Foulkes estimate = -26.17123551 Ry estimated scf accuracy < 0.00007836 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-07, avg # of iterations = 3.7 total cpu time spent up to now is 50.5 secs total energy = -26.17125170 Ry Harris-Foulkes estimate = -26.17125338 Ry estimated scf accuracy < 0.00001463 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.3 secs total energy = -26.17125326 Ry Harris-Foulkes estimate = -26.17125507 Ry estimated scf accuracy < 0.00000605 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53.8 secs total energy = -26.17125383 Ry Harris-Foulkes estimate = -26.17125371 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.1 total cpu time spent up to now is 56.0 secs total energy = -26.17125392 Ry Harris-Foulkes estimate = -26.17125390 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 1.0 total cpu time spent up to now is 57.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -5.8717 -5.8717 7.3663 7.3663 7.7203 7.7203 7.7203 7.7203 10.2054 10.2054 10.2213 10.2213 10.8069 10.8069 10.8069 10.8069 occupation numbers 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 0.1531 ( 1197 PWs) bands (ev): -5.6473 -5.6473 5.7985 5.7985 7.1298 7.1298 7.3588 7.3655 10.1146 10.1146 10.8725 10.8725 11.2617 11.2674 11.8072 11.8072 occupation numbers 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 0.3062 ( 1179 PWs) bands (ev): -4.9912 -4.9912 3.1914 3.1914 6.4861 6.4861 6.7538 6.7616 9.7227 9.7227 11.5570 11.5570 11.8799 11.8904 13.4118 13.4118 occupation numbers 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 0.4593 ( 1167 PWs) bands (ev): -4.0043 -4.0043 0.9082 0.9082 6.0319 6.0319 6.3189 6.3238 9.4411 9.4411 11.7429 11.7429 11.9844 11.9900 14.2902 14.2902 occupation numbers 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 0.0000-0.6124 ( 1170 PWs) bands (ev): -3.3027 -3.3027 -0.2396 -0.2396 5.8733 5.8733 6.1684 6.1684 9.3464 9.3464 11.7185 11.7185 11.9307 11.9307 14.3872 14.3872 occupation numbers 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 0.1443-0.0510 ( 1197 PWs) bands (ev): -5.6473 -5.6473 5.7985 5.7985 7.1298 7.1298 7.3588 7.3655 10.1146 10.1146 10.8725 10.8725 11.2617 11.2674 11.8072 11.8072 occupation numbers 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 0.1443 0.1021 ( 1187 PWs) bands (ev): -5.5719 -5.5719 6.1106 6.1106 6.5522 6.5522 6.7601 6.7601 9.8659 9.8659 11.1808 11.1808 11.7168 11.7168 12.0511 12.0511 occupation numbers 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 0.1443 0.2552 ( 1179 PWs) bands (ev): -5.0572 -5.0561 3.9719 4.0579 5.8379 5.9633 6.1829 6.2464 9.9645 10.0477 11.1945 11.2993 12.6200 12.6765 12.9350 12.9492 occupation numbers 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 0.1443 0.4082 ( 1174 PWs) bands (ev): -4.1614 -4.1580 1.6605 1.7040 5.2825 5.4562 5.6627 5.6948 10.0830 10.1395 11.5278 11.5450 12.8815 12.8947 13.5427 13.6119 occupation numbers 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 0.1443-0.6634 ( 1172 PWs) bands (ev): -3.2224 -3.2155 0.0296 0.0561 4.8147 4.9477 5.6237 5.6448 10.0535 10.0875 11.5940 11.5991 12.6015 12.6070 14.6405 14.7515 occupation numbers 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 0.1443-0.5103 ( 1173 PWs) bands (ev): -3.4868 -3.4804 0.4391 0.4711 4.6158 4.7389 5.9675 5.9844 10.1780 10.2002 11.7659 11.7673 12.2874 12.2932 14.6142 14.7134 occupation numbers 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 0.1443-0.3572 ( 1178 PWs) bands (ev): -4.4977 -4.4946 2.3959 2.4681 4.7820 4.9402 6.5772 6.5952 10.4352 10.4480 11.7594 11.8075 12.1245 12.1487 13.4502 13.4827 occupation numbers 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 0.1443-0.2041 ( 1169 PWs) bands (ev): -5.2781 -5.2771 4.5426 4.7293 5.5087 5.7846 7.1955 7.2169 10.5763 10.6257 11.0157 11.1882 11.4952 11.6082 12.6827 12.8346 occupation numbers 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 0.2887-0.1021 ( 1179 PWs) bands (ev): -4.9912 -4.9912 3.1914 3.1914 6.4861 6.4861 6.7538 6.7616 9.7227 9.7227 11.5570 11.5570 11.8799 11.8904 13.4118 13.4118 occupation numbers 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 0.2887 0.0510 ( 1179 PWs) bands (ev): -5.0572 -5.0561 3.9719 4.0579 5.8379 5.9633 6.1829 6.2464 9.9645 10.0477 11.1945 11.2993 12.6200 12.6765 12.9350 12.9492 occupation numbers 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 0.2887 0.2041 ( 1174 PWs) bands (ev): -4.6848 -4.6848 3.7893 3.7893 5.1428 5.1428 5.4215 5.4215 8.9300 8.9300 11.0308 11.0308 13.8060 13.8060 14.1618 14.1618 occupation numbers 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 0.2887 0.3572 ( 1173 PWs) bands (ev): -3.9117 -3.9083 2.1332 2.2313 4.2615 4.4929 4.8829 4.9201 9.1826 9.2350 10.8883 10.9313 14.0187 14.1199 14.6323 14.6595 occupation numbers 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 0.2887-0.7144 ( 1172 PWs) bands (ev): -2.9256 -2.9167 0.5392 0.6264 3.3365 3.5429 4.8536 4.8722 9.4865 9.4882 12.1982 12.2429 13.8875 14.0747 14.3965 14.4356 occupation numbers 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 0.2887-0.5613 ( 1169 PWs) bands (ev): -2.7162 -2.7041 0.2688 0.3667 2.8053 3.0099 5.2303 5.2445 9.8253 9.8494 12.9507 12.9724 13.7405 13.7707 14.7496 14.8813 occupation numbers 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 0.2887-0.4082 ( 1171 PWs) bands (ev): -3.6363 -3.6279 1.4994 1.6606 3.0311 3.2878 5.9053 5.9202 10.3865 10.4260 12.7868 12.8530 13.0479 13.0608 13.4305 13.5525 occupation numbers 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 0.2887-0.2552 ( 1178 PWs) bands (ev): -4.4977 -4.4946 2.3959 2.4681 4.7820 4.9402 6.5772 6.5952 10.4352 10.4480 11.7594 11.8075 12.1245 12.1487 13.4502 13.4827 occupation numbers 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 0.4330-0.1531 ( 1167 PWs) bands (ev): -4.0043 -4.0043 0.9082 0.9082 6.0319 6.0319 6.3189 6.3238 9.4411 9.4411 11.7429 11.7429 11.9844 11.9900 14.2902 14.2902 occupation numbers 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 0.4330-0.0000 ( 1174 PWs) bands (ev): -4.1614 -4.1580 1.6605 1.7040 5.2825 5.4562 5.6627 5.6948 10.0830 10.1395 11.5278 11.5450 12.8815 12.8947 13.5427 13.6119 occupation numbers 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 0.4330 0.1531 ( 1173 PWs) bands (ev): -3.9117 -3.9083 2.1332 2.2313 4.2615 4.4929 4.8829 4.9201 9.1826 9.2350 10.8883 10.9313 14.0188 14.1199 14.6323 14.6596 occupation numbers 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 0.4330 0.3062 ( 1182 PWs) bands (ev): -3.2683 -3.2683 1.3337 1.3337 4.2257 4.2257 4.5169 4.5169 8.4250 8.4251 9.6940 9.6940 15.8698 15.8698 16.2097 16.2097 occupation numbers 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 0.4330-0.7655 ( 1170 PWs) bands (ev): -2.3767 -2.3719 0.1997 0.2661 3.3557 3.5319 4.2783 4.3010 8.7767 8.8026 10.0473 10.0991 15.8709 16.0234 16.2884 16.3262 occupation numbers 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 0.4330-0.6124 ( 1154 PWs) bands (ev): -2.0206 -2.0151 -0.1048 0.0254 2.3564 2.5946 4.5795 4.5945 9.1752 9.1844 12.0651 12.1273 15.2277 15.3395 15.7094 15.8231 occupation numbers 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 0.4330-0.4593 ( 1169 PWs) bands (ev): -2.7162 -2.7041 0.2688 0.3667 2.8053 3.0099 5.2303 5.2445 9.8253 9.8494 12.9507 12.9724 13.7405 13.7707 14.7496 14.8813 occupation numbers 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 0.4330-0.3062 ( 1173 PWs) bands (ev): -3.4868 -3.4804 0.4391 0.4711 4.6158 4.7389 5.9675 5.9844 10.1781 10.2002 11.7659 11.7673 12.2874 12.2932 14.6142 14.7134 occupation numbers 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 = 0.0000-0.5774 0.2041 ( 1170 PWs) bands (ev): -3.3027 -3.3027 -0.2396 -0.2396 5.8733 5.8733 6.1684 6.1684 9.3464 9.3464 11.7185 11.7185 11.9307 11.9307 14.3872 14.3872 occupation numbers 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 = 0.0000-0.5774 0.3572 ( 1172 PWs) bands (ev): -3.2224 -3.2155 0.0296 0.0561 4.8147 4.9477 5.6237 5.6448 10.0535 10.0875 11.5940 11.5991 12.6015 12.6070 14.6405 14.7515 occupation numbers 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 = 0.0000-0.5774 0.5103 ( 1172 PWs) bands (ev): -2.9256 -2.9167 0.5392 0.6264 3.3365 3.5429 4.8536 4.8722 9.4865 9.4882 12.1982 12.2429 13.8875 14.0747 14.3965 14.4356 occupation numbers 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 = 0.0000-0.5774 0.6634 ( 1170 PWs) bands (ev): -2.3767 -2.3719 0.1997 0.2661 3.3557 3.5319 4.2783 4.3010 8.7767 8.8026 10.0473 10.0991 15.8709 16.0234 16.2884 16.3262 occupation numbers 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 = 0.0000-0.5774-0.4082 ( 1162 PWs) bands (ev): -1.9175 -1.9175 -0.3934 -0.3934 3.9105 3.9105 4.2039 4.2039 8.3618 8.3618 9.0626 9.0626 16.9753 16.9753 17.3030 17.3031 occupation numbers 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 = 0.1250 0.2165-0.1531 ( 1179 PWs) bands (ev): -5.0572 -5.0561 3.9719 4.0579 5.8379 5.9633 6.1829 6.2464 9.9645 10.0477 11.1945 11.2993 12.6200 12.6765 12.9350 12.9492 occupation numbers 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 = 0.1250 0.2165-0.0000 ( 1169 PWs) bands (ev): -5.2781 -5.2771 4.5426 4.7293 5.5086 5.7846 7.1955 7.2169 10.5763 10.6257 11.0157 11.1882 11.4952 11.6082 12.6827 12.8346 occupation numbers 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 = 0.1250 0.2165 0.3062 ( 1179 PWs) bands (ev): -4.4135 -4.4102 2.8039 2.9625 4.2218 4.4916 5.7657 5.9473 10.2673 10.3695 11.4101 11.5297 12.5577 12.7600 13.5856 13.8960 occupation numbers 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 = 0.1250 0.2165-0.7655 ( 1172 PWs) bands (ev): -3.4493 -3.4413 1.0900 1.1819 3.5834 3.7948 5.1631 5.3262 10.7099 10.7692 11.5544 11.7273 12.8447 12.9907 14.3231 14.6055 occupation numbers 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 = 0.1250 0.2165-0.6124 ( 1176 PWs) bands (ev): -2.7646 -2.7534 0.0688 0.1334 3.4625 3.6604 4.8799 5.0415 10.8032 10.8236 11.3301 11.5268 13.6435 13.6621 14.9866 15.2118 occupation numbers 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 = 0.1250 0.3608-0.2041 ( 1174 PWs) bands (ev): -4.1614 -4.1580 1.6605 1.7040 5.2825 5.4562 5.6627 5.6948 10.0830 10.1395 11.5278 11.5450 12.8815 12.8947 13.5427 13.6119 occupation numbers 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 = 0.1250 0.3608-0.0510 ( 1178 PWs) bands (ev): -4.4977 -4.4946 2.3959 2.4681 4.7820 4.9402 6.5772 6.5952 10.4352 10.4480 11.7594 11.8075 12.1245 12.1487 13.4502 13.4827 occupation numbers 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 = 0.1250 0.3608 0.1021 ( 1179 PWs) bands (ev): -4.4135 -4.4102 2.8039 2.9625 4.2218 4.4916 5.7657 5.9473 10.2673 10.3695 11.4101 11.5297 12.5577 12.7600 13.5856 13.8960 occupation numbers 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 = 0.1250 0.3608 0.2552 ( 1173 PWs) bands (ev): -3.9117 -3.9083 2.1332 2.2313 4.2615 4.4929 4.8829 4.9201 9.1826 9.2350 10.8883 10.9313 14.0188 14.1199 14.6323 14.6595 occupation numbers 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 = 0.1250 0.3608-0.8165 ( 1183 PWs) bands (ev): -3.0601 -3.0529 1.0543 1.1637 3.4180 3.6949 4.1679 4.3845 9.7285 9.8371 10.7638 10.7881 13.7958 14.0480 15.8530 16.1906 occupation numbers 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 = 0.1250 0.3608-0.6634 ( 1173 PWs) bands (ev): -2.2152 -2.2064 0.1155 0.2450 2.6371 2.8937 3.9731 4.1202 10.2880 10.3791 12.1741 12.2144 13.4045 13.6770 15.3919 15.6427 occupation numbers 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 = 0.1250 0.3608-0.5103 ( 1176 PWs) bands (ev): -2.5300 -2.5181 0.4347 0.5868 2.4406 2.7076 4.4162 4.5594 10.7699 10.8453 12.5272 12.6797 12.9632 13.0834 15.4357 15.7506 occupation numbers 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 = 0.1250 0.3608-0.3572 ( 1172 PWs) bands (ev): -3.4493 -3.4413 1.0900 1.1819 3.5834 3.7948 5.1631 5.3262 10.7100 10.7692 11.5544 11.7273 12.8447 12.9907 14.3231 14.6055 occupation numbers 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 = 0.1250-0.6495 0.1531 ( 1172 PWs) bands (ev): -3.2224 -3.2155 0.0296 0.0561 4.8147 4.9477 5.6237 5.6448 10.0535 10.0875 11.5940 11.5991 12.6015 12.6070 14.6405 14.7515 occupation numbers 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 = 0.1250-0.6495 0.3062 ( 1173 PWs) bands (ev): -3.4868 -3.4804 0.4391 0.4711 4.6158 4.7389 5.9675 5.9844 10.1781 10.2003 11.7659 11.7673 12.2874 12.2932 14.6142 14.7134 occupation numbers 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 = 0.1250-0.6495 0.4593 ( 1172 PWs) bands (ev): -3.4493 -3.4413 1.0900 1.1819 3.5834 3.7948 5.1631 5.3262 10.7099 10.7692 11.5544 11.7273 12.8447 12.9907 14.3231 14.6055 occupation numbers 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 = 0.1250-0.6495 0.6124 ( 1183 PWs) bands (ev): -3.0601 -3.0529 1.0543 1.1637 3.4180 3.6949 4.1679 4.3845 9.7285 9.8371 10.7638 10.7881 13.7958 14.0480 15.8530 16.1906 occupation numbers 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 = 0.1250-0.6495-0.4593 ( 1170 PWs) bands (ev): -2.3767 -2.3719 0.1997 0.2661 3.3557 3.5319 4.2783 4.3010 8.7767 8.8026 10.0473 10.0991 15.8709 16.0234 16.2884 16.3262 occupation numbers 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 = 0.1250-0.6495-0.3062 ( 1172 PWs) bands (ev): -1.8538 -1.8536 -0.2907 -0.1979 3.2131 3.4604 3.6128 3.6593 9.5913 9.6965 10.3067 10.3136 15.3884 15.6320 16.0046 16.0349 occupation numbers 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 = 0.1250-0.6495-0.1531 ( 1173 PWs) bands (ev): -2.2152 -2.2064 0.1155 0.2450 2.6371 2.8937 3.9731 4.1202 10.2880 10.3791 12.1741 12.2144 13.4045 13.6770 15.3919 15.6427 occupation numbers 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 = 0.1250-0.6495 0.0000 ( 1176 PWs) bands (ev): -2.7646 -2.7534 0.0688 0.1334 3.4625 3.6604 4.8799 5.0415 10.8032 10.8236 11.3301 11.5267 13.6435 13.6621 14.9866 15.2118 occupation numbers 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 = 0.2500-0.7217 0.1021 ( 1172 PWs) bands (ev): -2.9256 -2.9167 0.5392 0.6264 3.3365 3.5429 4.8536 4.8722 9.4865 9.4882 12.1982 12.2428 13.8875 14.0747 14.3965 14.4356 occupation numbers 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 = 0.2500-0.7217 0.2552 ( 1172 PWs) bands (ev): -3.4493 -3.4413 1.0900 1.1819 3.5834 3.7948 5.1631 5.3262 10.7100 10.7692 11.5544 11.7273 12.8447 12.9907 14.3231 14.6055 occupation numbers 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 = 0.2500-0.7217 0.4082 ( 1171 PWs) bands (ev): -3.6363 -3.6279 1.4994 1.6606 3.0311 3.2878 5.9053 5.9202 10.3865 10.4260 12.7868 12.8530 13.0479 13.0608 13.4305 13.5525 occupation numbers 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 = 0.2500-0.7217-0.3572 ( 1173 PWs) bands (ev): -2.2152 -2.2064 0.1155 0.2450 2.6371 2.8937 3.9731 4.1202 10.2880 10.3791 12.1741 12.2144 13.4045 13.6770 15.3919 15.6427 occupation numbers 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 = 0.2500-0.7217-0.2041 ( 1176 PWs) bands (ev): -1.7857 -1.7854 -0.1430 0.0186 2.6372 2.9871 3.1712 3.2355 11.6871 11.7043 12.3942 12.3960 13.0056 13.3797 13.8544 13.9192 occupation numbers 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 = 0.2500-0.5774 0.0510 ( 1169 PWs) bands (ev): -2.7162 -2.7041 0.2688 0.3667 2.8053 3.0099 5.2303 5.2445 9.8253 9.8494 12.9507 12.9724 13.7405 13.7707 14.7496 14.8813 occupation numbers 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 = 0.2500-0.5774 0.2041 ( 1176 PWs) bands (ev): -2.7646 -2.7534 0.0688 0.1334 3.4625 3.6604 4.8799 5.0415 10.8032 10.8236 11.3301 11.5267 13.6435 13.6621 14.9866 15.2118 occupation numbers 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 = 0.2500-0.5774 0.5103 ( 1176 PWs) bands (ev): -2.5300 -2.5181 0.4347 0.5868 2.4406 2.7076 4.4162 4.5594 10.7699 10.8453 12.5272 12.6797 12.9632 13.0834 15.4357 15.7506 occupation numbers 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 = 0.2500-0.5774-0.5613 ( 1173 PWs) bands (ev): -2.2152 -2.2064 0.1155 0.2450 2.6371 2.8937 3.9731 4.1202 10.2880 10.3791 12.1741 12.2144 13.4045 13.6770 15.3919 15.6427 occupation numbers 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 = 0.2500-0.5774-0.4082 ( 1154 PWs) bands (ev): -2.0206 -2.0151 -0.1048 0.0254 2.3564 2.5946 4.5795 4.5945 9.1752 9.1844 12.0651 12.1273 15.2277 15.3395 15.7094 15.8231 occupation numbers 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 8.0749 ev ! total energy = -26.17125397 Ry Harris-Foulkes estimate = -26.17125393 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.84088361 Ry hartree contribution = 1.23017106 Ry xc contribution = -15.16333620 Ry ewald contribution = -18.07897245 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BSb.save init_run : 3.56s CPU 14.92s WALL ( 1 calls) electrons : 17.86s CPU 20.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 1.58s WALL ( 1 calls) potinit : 0.25s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 14.09s CPU 14.55s WALL ( 9 calls) sum_band : 2.63s CPU 2.95s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.96s WALL ( 10 calls) v_h : 0.01s CPU 0.15s WALL ( 10 calls) v_xc : 0.17s CPU 0.54s WALL ( 10 calls) newd : 0.57s CPU 0.89s WALL ( 10 calls) mix_rho : 0.25s CPU 1.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.12s WALL ( 1235 calls) cegterg : 13.27s CPU 13.46s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.23s WALL ( 585 calls) addusdens : 0.17s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 9.25s CPU 9.96s WALL ( 1936 calls) s_psi : 0.33s CPU 0.64s WALL ( 1936 calls) g_psi : 0.01s CPU 0.01s WALL ( 1286 calls) cdiaghg : 1.43s CPU 1.77s WALL ( 1871 calls) cegterg:over : 0.90s CPU 0.65s WALL ( 1286 calls) cegterg:upda : 0.05s CPU 0.06s WALL ( 1286 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 592 calls) Called by h_psi: h_psi:vloc : 7.71s CPU 8.24s WALL ( 1936 calls) h_psi:vnl : 1.53s CPU 1.71s WALL ( 1936 calls) add_vuspsi : 0.13s CPU 0.38s WALL ( 1936 calls) General routines calbec : 1.84s CPU 1.54s WALL ( 2521 calls) fft : 0.34s CPU 1.41s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 8.94s CPU 9.42s WALL ( 113036 calls) interpolate : 0.05s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 6.52s CPU 6.75s WALL ( 113406 calls) PWSCF : 0m27.57s CPU 1m 1.32s WALL This run was terminated on: 11:10:15 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=