Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:41 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 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 38 20 6 874 331 59 Max 40 21 7 875 353 63 Sum 1225 649 199 27989 10969 1917 bravais-lattice index = 14 lattice parameter (alat) = 7.3867 a.u. unit-cell volume = 284.9972 (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)= 7.386724 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 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 Bi 5.00 208.98040 Bi( 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: 27989 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10969 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 100, 16) NL pseudopotentials 0.02 Mb ( 50, 30) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 875) G-vector shells 0.00 Mb ( 259) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 100, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 30, 2, 16) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 7.99886, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 24.8 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 4.1 secs total energy = -17.30727986 Ry Harris-Foulkes estimate = -17.38077760 Ry estimated scf accuracy < 0.20027258 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 4.8 secs total energy = -17.32389153 Ry Harris-Foulkes estimate = -17.32979249 Ry estimated scf accuracy < 0.01891977 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 2.8 total cpu time spent up to now is 5.8 secs total energy = -17.32798883 Ry Harris-Foulkes estimate = -17.32802104 Ry estimated scf accuracy < 0.00270055 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 2.4 total cpu time spent up to now is 6.7 secs total energy = -17.32804598 Ry Harris-Foulkes estimate = -17.32830813 Ry estimated scf accuracy < 0.00054771 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.9 total cpu time spent up to now is 7.6 secs total energy = -17.32815826 Ry Harris-Foulkes estimate = -17.32815807 Ry estimated scf accuracy < 0.00000817 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.9 total cpu time spent up to now is 8.6 secs total energy = -17.32815576 Ry Harris-Foulkes estimate = -17.32816251 Ry estimated scf accuracy < 0.00001570 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs total energy = -17.32815885 Ry Harris-Foulkes estimate = -17.32815874 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.3 secs total energy = -17.32815884 Ry Harris-Foulkes estimate = -17.32815887 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 1.1 total cpu time spent up to now is 11.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.1617 -7.1617 5.6033 5.6033 6.9374 6.9374 6.9536 6.9536 6.9536 6.9536 8.6351 8.6351 10.1421 10.1421 10.1421 10.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8243 0.8243 0.5878 0.5878 0.5878 0.5878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1366 PWs) bands (ev): -6.9673 -6.9673 4.2462 4.2462 5.8925 5.8925 6.6271 6.6523 7.7264 7.7264 9.1442 9.1442 10.5056 10.5056 10.5214 10.5370 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 ( 1363 PWs) bands (ev): -6.4118 -6.4118 1.9293 1.9293 5.2260 5.2260 6.0691 6.0983 7.4720 7.4720 9.9952 9.9952 11.0692 11.0988 11.6443 11.6443 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 ( 1362 PWs) bands (ev): -5.6359 -5.6359 -0.0462 -0.0462 4.7698 4.7698 5.6589 5.6772 7.1979 7.1979 10.3924 10.3924 11.2105 11.2268 12.6725 12.6725 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 ( 1380 PWs) bands (ev): -5.1689 -5.1689 -0.9291 -0.9291 4.6094 4.6094 5.5199 5.5199 7.1005 7.1005 10.4648 10.4648 11.1892 11.1892 12.8953 12.8953 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 ( 1366 PWs) bands (ev): -6.9673 -6.9673 4.2462 4.2462 5.8924 5.8925 6.6271 6.6523 7.7264 7.7264 9.1442 9.1442 10.5056 10.5056 10.5214 10.5370 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 ( 1355 PWs) bands (ev): -6.9017 -6.9017 4.2445 4.2445 5.4072 5.4072 6.1335 6.1335 8.4091 8.4091 8.7636 8.7636 10.4138 10.4138 11.1973 11.1973 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 ( 1352 PWs) bands (ev): -6.4638 -6.4621 2.4197 2.6648 4.4171 4.9958 5.4954 5.4989 8.3990 8.5087 8.9788 9.5429 10.9608 11.2767 11.8805 11.8955 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 ( 1354 PWs) bands (ev): -5.7415 -5.7368 0.4714 0.6363 3.8476 4.4648 4.9144 5.0335 8.1591 8.3614 9.9159 10.0940 11.5439 11.6316 12.2747 12.2935 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 ( 1360 PWs) bands (ev): -5.0886 -5.0817 -0.7950 -0.6671 3.4769 4.0396 4.7852 4.9288 8.0039 8.2036 10.2904 10.3492 11.4545 11.5485 12.9467 13.2183 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 ( 1363 PWs) bands (ev): -5.2578 -5.2506 -0.5003 -0.3536 3.3628 3.9166 5.0561 5.2018 8.0186 8.2136 10.4410 10.5115 11.2457 11.3187 12.8106 13.0716 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 ( 1356 PWs) bands (ev): -6.0071 -6.0024 1.0630 1.3146 3.5692 4.2392 5.5951 5.7601 8.1635 8.3624 10.1610 10.3525 11.1798 11.1840 11.8552 11.8568 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 ( 1365 PWs) bands (ev): -6.6516 -6.6499 2.8926 3.3134 4.2879 5.1846 6.1543 6.3663 8.1437 8.3558 9.3017 9.7708 10.4922 10.5770 11.2589 11.5527 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 ( 1363 PWs) bands (ev): -6.4118 -6.4118 1.9293 1.9293 5.2260 5.2260 6.0691 6.0983 7.4720 7.4720 9.9952 9.9952 11.0692 11.0988 11.6443 11.6443 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 ( 1352 PWs) bands (ev): -6.4638 -6.4621 2.4197 2.6648 4.4171 4.9958 5.4954 5.4989 8.3990 8.5087 8.9788 9.5429 10.9608 11.2767 11.8805 11.8955 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 ( 1355 PWs) bands (ev): -6.1476 -6.1476 2.0863 2.0863 4.0472 4.0472 4.8944 4.8944 7.8148 7.8148 9.2262 9.2262 11.9643 11.9644 13.0136 13.0136 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 ( 1355 PWs) bands (ev): -5.5259 -5.5214 0.6360 0.8904 3.0605 3.7205 4.2318 4.3453 8.0230 8.1162 9.1617 9.4097 12.1566 12.4307 13.2222 13.3382 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 ( 1359 PWs) bands (ev): -4.8348 -4.8268 -0.5767 -0.2722 2.2218 2.9887 4.0468 4.1952 8.2267 8.2506 10.2596 10.4444 12.0307 12.5877 13.1209 13.2520 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 ( 1354 PWs) bands (ev): -4.7220 -4.7122 -0.7530 -0.3835 1.7619 2.5511 4.3689 4.4958 8.4118 8.4337 10.9686 10.9956 11.9801 12.3823 13.1635 13.3863 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 ( 1360 PWs) bands (ev): -5.3373 -5.3272 0.1188 0.5870 2.0124 2.8889 4.9786 5.1112 8.6239 8.6902 10.9683 10.9952 11.3373 11.6842 12.1377 12.2426 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 ( 1356 PWs) bands (ev): -6.0071 -6.0024 1.0630 1.3146 3.5692 4.2392 5.5951 5.7601 8.1635 8.3624 10.1610 10.3525 11.1798 11.1840 11.8552 11.8568 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 ( 1362 PWs) bands (ev): -5.6359 -5.6359 -0.0462 -0.0462 4.7698 4.7698 5.6589 5.6772 7.1979 7.1979 10.3924 10.3924 11.2105 11.2268 12.6725 12.6725 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 ( 1354 PWs) bands (ev): -5.7415 -5.7368 0.4714 0.6363 3.8476 4.4648 4.9144 5.0335 8.1591 8.3614 9.9159 10.0940 11.5439 11.6316 12.2747 12.2935 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 ( 1355 PWs) bands (ev): -5.5259 -5.5214 0.6360 0.8904 3.0605 3.7205 4.2318 4.3453 8.0230 8.1162 9.1617 9.4097 12.1566 12.4307 13.2222 13.3382 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 ( 1359 PWs) bands (ev): -5.0287 -5.0287 0.0081 0.0081 3.1572 3.1572 4.0336 4.0336 7.4551 7.4551 8.4058 8.4058 13.6444 13.6444 14.6046 14.6046 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 ( 1352 PWs) bands (ev): -4.4605 -4.4577 -0.8614 -0.6562 2.3329 2.9117 3.6157 3.7291 7.7691 7.7920 8.6106 8.8429 13.5265 13.9442 14.5585 14.6648 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 ( 1350 PWs) bands (ev): -4.3087 -4.3058 -1.0363 -0.6349 1.4586 2.2859 3.7819 3.9123 8.0279 8.0400 10.2845 10.4805 12.9088 13.5274 14.2732 14.2870 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 ( 1354 PWs) bands (ev): -4.7220 -4.7122 -0.7530 -0.3835 1.7619 2.5511 4.3689 4.4958 8.4118 8.4337 10.9686 10.9956 11.9801 12.3823 13.1635 13.3863 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 ( 1363 PWs) bands (ev): -5.2578 -5.2506 -0.5003 -0.3536 3.3628 3.9166 5.0561 5.2018 8.0186 8.2136 10.4410 10.5115 11.2457 11.3187 12.8106 13.0716 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 ( 1380 PWs) bands (ev): -5.1689 -5.1689 -0.9291 -0.9291 4.6094 4.6094 5.5199 5.5199 7.1005 7.1005 10.4648 10.4648 11.1892 11.1892 12.8953 12.8953 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 ( 1360 PWs) bands (ev): -5.0886 -5.0817 -0.7950 -0.6671 3.4769 4.0396 4.7852 4.9288 8.0039 8.2036 10.2904 10.3492 11.4545 11.5485 12.9467 13.2183 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 ( 1359 PWs) bands (ev): -4.8348 -4.8268 -0.5767 -0.2722 2.2218 2.9887 4.0468 4.1952 8.2267 8.2506 10.2596 10.4444 12.0307 12.5877 13.1209 13.2520 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 ( 1352 PWs) bands (ev): -4.4605 -4.4577 -0.8614 -0.6562 2.3329 2.9117 3.6157 3.7291 7.7691 7.7920 8.6106 8.8429 13.5265 13.9442 14.5585 14.6648 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 ( 1362 PWs) bands (ev): -4.2412 -4.2412 -1.1192 -1.1192 2.8515 2.8515 3.7329 3.7329 7.6028 7.6028 7.7154 7.7154 14.5331 14.5331 15.1633 15.1633 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 ( 1352 PWs) bands (ev): -6.4638 -6.4621 2.4197 2.6648 4.4171 4.9958 5.4954 5.4989 8.3990 8.5087 8.9788 9.5429 10.9608 11.2767 11.8805 11.8955 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 ( 1365 PWs) bands (ev): -6.6516 -6.6499 2.8926 3.3134 4.2879 5.1846 6.1543 6.3663 8.1437 8.3558 9.3017 9.7708 10.4922 10.5770 11.2589 11.5527 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 ( 1359 PWs) bands (ev): -5.9322 -5.9272 1.2348 1.6288 3.0957 3.9845 4.7269 5.2724 8.8408 8.8759 9.0966 9.8389 11.2402 11.6689 11.9756 12.6925 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 ( 1355 PWs) bands (ev): -5.1999 -5.1908 -0.1384 0.1853 2.4319 3.2317 4.2270 4.7045 8.8582 9.0548 9.9317 10.4187 11.2622 11.7519 12.5637 13.3863 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 ( 1356 PWs) bands (ev): -4.7674 -4.7582 -0.8385 -0.5637 2.2762 3.0360 3.9977 4.4509 8.8171 9.0412 10.0449 10.4995 11.7971 12.0320 13.1542 13.8616 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 ( 1354 PWs) bands (ev): -5.7415 -5.7368 0.4714 0.6363 3.8476 4.4648 4.9144 5.0335 8.1591 8.3614 9.9159 10.0940 11.5439 11.6316 12.2747 12.2935 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 ( 1356 PWs) bands (ev): -6.0071 -6.0024 1.0630 1.3146 3.5692 4.2392 5.5951 5.7601 8.1635 8.3624 10.1610 10.3525 11.1798 11.1840 11.8552 11.8568 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 ( 1359 PWs) bands (ev): -5.9322 -5.9272 1.2348 1.6288 3.0957 3.9845 4.7269 5.2724 8.8408 8.8759 9.0966 9.8389 11.2402 11.6689 11.9756 12.6925 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 ( 1355 PWs) bands (ev): -5.5259 -5.5214 0.6360 0.8904 3.0605 3.7205 4.2318 4.3453 8.0230 8.1162 9.1617 9.4097 12.1566 12.4307 13.2222 13.3382 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 ( 1353 PWs) bands (ev): -4.8975 -4.8906 -0.2891 0.0259 2.3215 3.2141 3.3781 3.9305 8.4908 8.7164 9.1271 9.3410 11.9672 12.7414 13.6669 14.6912 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 ( 1358 PWs) bands (ev): -4.4012 -4.3963 -0.9163 -0.4987 1.6222 2.5321 3.2247 3.6337 8.8658 9.1132 10.3165 10.4945 11.6614 12.5200 13.4464 14.2803 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 ( 1357 PWs) bands (ev): -4.5844 -4.5759 -0.7232 -0.2412 1.4604 2.3952 3.5851 4.0086 9.1422 9.3391 10.7945 10.9781 11.1404 11.8144 13.4398 14.4755 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 ( 1355 PWs) bands (ev): -5.1999 -5.1908 -0.1384 0.1853 2.4319 3.2317 4.2270 4.7045 8.8582 9.0548 9.9317 10.4187 11.2622 11.7519 12.5637 13.3863 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 ( 1360 PWs) bands (ev): -5.0886 -5.0817 -0.7950 -0.6671 3.4769 4.0396 4.7852 4.9288 8.0039 8.2036 10.2904 10.3492 11.4545 11.5485 12.9467 13.2183 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 ( 1363 PWs) bands (ev): -5.2578 -5.2506 -0.5003 -0.3536 3.3628 3.9166 5.0561 5.2018 8.0186 8.2136 10.4410 10.5115 11.2457 11.3187 12.8106 13.0716 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 ( 1355 PWs) bands (ev): -5.1999 -5.1908 -0.1384 0.1853 2.4319 3.2317 4.2270 4.7045 8.8582 9.0548 9.9317 10.4187 11.2622 11.7519 12.5637 13.3863 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 ( 1353 PWs) bands (ev): -4.8975 -4.8906 -0.2891 0.0259 2.3215 3.2141 3.3781 3.9305 8.4908 8.7164 9.1271 9.3410 11.9672 12.7414 13.6669 14.6912 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 ( 1352 PWs) bands (ev): -4.4605 -4.4577 -0.8614 -0.6562 2.3329 2.9117 3.6157 3.7291 7.7691 7.7920 8.6106 8.8429 13.5265 13.9442 14.5585 14.6649 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 ( 1358 PWs) bands (ev): -4.2161 -4.2160 -1.1259 -0.8433 2.0744 2.7683 3.1929 3.2679 8.4627 8.6966 8.7956 8.9003 13.1683 13.8135 14.2817 14.2993 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 ( 1358 PWs) bands (ev): -4.4012 -4.3963 -0.9163 -0.4987 1.6222 2.5321 3.2247 3.6337 8.8658 9.1132 10.3165 10.4945 11.6614 12.5200 13.4464 14.2802 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 ( 1356 PWs) bands (ev): -4.7674 -4.7582 -0.8385 -0.5638 2.2762 3.0360 3.9977 4.4509 8.8171 9.0412 10.0449 10.4995 11.7971 12.0320 13.1542 13.8616 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 ( 1359 PWs) bands (ev): -4.8348 -4.8268 -0.5767 -0.2722 2.2218 2.9887 4.0468 4.1952 8.2267 8.2506 10.2596 10.4444 12.0307 12.5877 13.1209 13.2520 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 ( 1355 PWs) bands (ev): -5.1999 -5.1908 -0.1384 0.1853 2.4319 3.2317 4.2270 4.7045 8.8582 9.0548 9.9317 10.4187 11.2622 11.7519 12.5637 13.3863 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 ( 1360 PWs) bands (ev): -5.3373 -5.3272 0.1188 0.5870 2.0124 2.8889 4.9786 5.1112 8.6239 8.6902 10.9683 10.9952 11.3373 11.6843 12.1377 12.2426 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 ( 1358 PWs) bands (ev): -4.4012 -4.3963 -0.9163 -0.4987 1.6222 2.5321 3.2247 3.6337 8.8658 9.1132 10.3165 10.4945 11.6614 12.5200 13.4464 14.2803 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 ( 1348 PWs) bands (ev): -4.1902 -4.1901 -1.0583 -0.5725 1.5004 2.6120 2.6823 2.9072 10.0609 10.0654 10.6607 10.6675 10.8797 12.1881 12.7175 13.0030 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 ( 1354 PWs) bands (ev): -4.7220 -4.7122 -0.7530 -0.3835 1.7619 2.5511 4.3689 4.4958 8.4118 8.4337 10.9686 10.9956 11.9801 12.3823 13.1634 13.3863 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 ( 1356 PWs) bands (ev): -4.7674 -4.7582 -0.8385 -0.5638 2.2762 3.0360 3.9977 4.4509 8.8171 9.0412 10.0449 10.4995 11.7971 12.0320 13.1542 13.8616 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 ( 1357 PWs) bands (ev): -4.5844 -4.5759 -0.7232 -0.2412 1.4604 2.3952 3.5851 4.0086 9.1422 9.3391 10.7945 10.9781 11.1404 11.8144 13.4398 14.4755 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 ( 1358 PWs) bands (ev): -4.4012 -4.3963 -0.9163 -0.4987 1.6222 2.5321 3.2247 3.6337 8.8658 9.1132 10.3165 10.4945 11.6614 12.5200 13.4464 14.2802 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 ( 1350 PWs) bands (ev): -4.3087 -4.3058 -1.0363 -0.6349 1.4586 2.2859 3.7819 3.9123 8.0279 8.0400 10.2845 10.4805 12.9088 13.5274 14.2732 14.2870 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 6.9584 ev ! total energy = -17.32815887 Ry Harris-Foulkes estimate = -17.32815885 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.13431708 Ry hartree contribution = 1.30552596 Ry xc contribution = -5.54260625 Ry ewald contribution = -17.22538854 Ry smearing contrib. (-TS) = -0.00000712 Ry convergence has been achieved in 9 iterations Writing output data file BiB.save init_run : 0.56s CPU 1.26s WALL ( 1 calls) electrons : 8.13s CPU 8.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.48s WALL ( 1 calls) potinit : 0.03s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 6.70s CPU 6.86s WALL ( 9 calls) sum_band : 1.27s CPU 1.32s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.12s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.09s WALL ( 10 calls) newd : 0.04s CPU 0.07s WALL ( 10 calls) mix_rho : 0.05s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 1235 calls) cegterg : 6.33s CPU 6.61s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.02s WALL ( 585 calls) addusdens : 0.02s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 4.66s CPU 5.51s WALL ( 1988 calls) s_psi : 0.08s CPU 0.09s WALL ( 1988 calls) g_psi : 0.00s CPU 0.01s WALL ( 1338 calls) cdiaghg : 0.80s CPU 0.89s WALL ( 1923 calls) cegterg:over : 0.16s CPU 0.18s WALL ( 1338 calls) cegterg:upda : 0.04s CPU 0.04s WALL ( 1338 calls) cegterg:last : 0.02s CPU 0.02s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 4.37s CPU 5.19s WALL ( 1988 calls) h_psi:vnl : 0.29s CPU 0.31s WALL ( 1988 calls) add_vuspsi : 0.09s CPU 0.10s WALL ( 1988 calls) General routines calbec : 0.25s CPU 0.27s WALL ( 2573 calls) fft : 0.12s CPU 0.18s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 5.18s CPU 5.92s WALL ( 110312 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 4.39s CPU 4.81s WALL ( 110682 calls) PWSCF : 12.30s CPU 16.32s WALL This run was terminated on: 14:25:57 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=