Program PWSCF v.5.1.1 starts on 27Aug2015 at 8:44:20 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 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 47 19 5 1509 375 62 Max 49 20 6 1511 396 66 Sum 2299 925 283 72497 18421 3071 bravais-lattice index = 14 lattice parameter (alat) = 6.8496 a.u. unit-cell volume = 227.2335 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 6.849556 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 2 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Se 6.00 78.96000 Se( 1.00) Be 4.00 9.01220 Be( 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: 72497 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18421 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 102, 18) NL pseudopotentials 0.02 Mb ( 51, 28) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1510) G-vector shells 0.00 Mb ( 469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 102, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 9.99977, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 36.7 secs per-process dynamical memory: 21.0 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 2.1 total cpu time spent up to now is 44.7 secs total energy = -50.34063902 Ry Harris-Foulkes estimate = -50.34548864 Ry estimated scf accuracy < 0.03175516 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 47.2 secs total energy = -50.33732563 Ry Harris-Foulkes estimate = -50.34097321 Ry estimated scf accuracy < 0.01393693 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 49.3 secs total energy = -50.33834905 Ry Harris-Foulkes estimate = -50.33825178 Ry estimated scf accuracy < 0.00012118 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 4.0 total cpu time spent up to now is 53.4 secs total energy = -50.33865370 Ry Harris-Foulkes estimate = -50.33860225 Ry estimated scf accuracy < 0.00003999 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 2.1 total cpu time spent up to now is 55.8 secs total energy = -50.33868675 Ry Harris-Foulkes estimate = -50.33866319 Ry estimated scf accuracy < 0.00003022 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 58.3 secs total energy = -50.33870906 Ry Harris-Foulkes estimate = -50.33869387 Ry estimated scf accuracy < 0.00001265 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 60.3 secs total energy = -50.33871884 Ry Harris-Foulkes estimate = -50.33871023 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 63.2 secs total energy = -50.33872336 Ry Harris-Foulkes estimate = -50.33871893 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -94.2473 -94.2473 -8.3099 -8.3099 5.2549 5.2549 5.6954 5.6954 5.6954 5.6954 10.0098 10.0098 10.5434 10.5434 10.5749 10.5749 10.5749 10.5749 occupation numbers 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 0.1531 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -8.1540 -8.1540 4.1940 4.1940 5.2227 5.2227 5.4738 5.4738 10.1689 10.1689 10.9026 10.9026 10.9393 10.9393 11.7647 11.7647 occupation numbers 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 0.3062 ( 2289 PWs) bands (ev): -94.2473 -94.2473 -7.7295 -7.7295 2.1047 2.1047 4.7891 4.7891 5.0440 5.0440 10.0771 10.0771 11.4499 11.4499 11.4994 11.4994 13.9859 13.9859 occupation numbers 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 0.4593 ( 2295 PWs) bands (ev): -94.2473 -94.2473 -7.2044 -7.2044 0.4355 0.4355 4.4574 4.4574 4.7050 4.7050 9.9732 9.9732 11.5565 11.5565 11.6003 11.6003 15.4195 15.4195 occupation numbers 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 0.0000-0.6124 ( 2332 PWs) bands (ev): -94.2473 -94.2473 -6.9399 -6.9399 -0.2250 -0.2250 4.3373 4.3373 4.5824 4.5824 9.9315 9.9315 11.5030 11.5030 11.5426 11.5426 15.6629 15.6629 occupation numbers 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 0.1443-0.0510 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -8.1540 -8.1540 4.1940 4.1940 5.2227 5.2227 5.4738 5.4738 10.1689 10.1689 10.9026 10.9026 10.9393 10.9393 11.7647 11.7647 occupation numbers 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 0.1443 0.1021 ( 2285 PWs) bands (ev): -94.2473 -94.2473 -8.1020 -8.1020 4.3614 4.3614 4.8630 4.8630 5.0536 5.0536 10.0370 10.0370 11.3452 11.3452 11.5319 11.5319 11.5757 11.5757 occupation numbers 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 0.1443 0.2552 ( 2282 PWs) bands (ev): -94.2473 -94.2473 -7.7658 -7.7658 2.7244 2.7376 4.3825 4.3962 4.6760 4.6853 10.1230 10.1258 11.4703 11.5084 12.3464 12.3491 12.8378 12.8480 occupation numbers 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 0.1443 0.4082 ( 2305 PWs) bands (ev): -94.2473 -94.2473 -7.2629 -7.2629 0.9956 1.0051 4.0206 4.0423 4.2551 4.2559 10.2909 10.2952 11.6590 11.6703 12.5406 12.5413 13.6932 13.7341 occupation numbers 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 0.1443-0.6634 ( 2304 PWs) bands (ev): -94.2473 -94.2473 -6.8832 -6.8832 0.0114 0.0193 3.6783 3.7001 4.1697 4.1731 10.3651 10.3660 11.6088 11.6130 12.2704 12.2711 15.3256 15.4081 occupation numbers 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 0.1443-0.5103 ( 2296 PWs) bands (ev): -94.2473 -94.2473 -6.9731 -6.9731 0.2272 0.2360 3.5169 3.5375 4.4315 4.4336 10.5384 10.5421 11.6942 11.7109 12.0022 12.0037 15.4799 15.5665 occupation numbers 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 0.1443-0.3572 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -7.4390 -7.4390 1.5102 1.5238 3.6800 3.7049 4.8891 4.8910 10.7080 10.7138 11.6595 11.6616 11.9051 11.9275 13.9439 14.0074 occupation numbers 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 0.1443-0.2041 ( 2285 PWs) bands (ev): -94.2473 -94.2473 -7.9074 -7.9074 3.1620 3.1833 4.3116 4.3435 5.3180 5.3205 10.6092 10.6104 11.0798 11.0806 11.4695 11.4835 12.8577 12.8617 occupation numbers 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 0.2887-0.1021 ( 2289 PWs) bands (ev): -94.2473 -94.2473 -7.7295 -7.7295 2.1047 2.1047 4.7891 4.7891 5.0440 5.0440 10.0771 10.0771 11.4499 11.4499 11.4994 11.4994 13.9859 13.9859 occupation numbers 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 0.2887 0.0510 ( 2282 PWs) bands (ev): -94.2473 -94.2473 -7.7658 -7.7658 2.7244 2.7375 4.3825 4.3962 4.6760 4.6853 10.1230 10.1258 11.4703 11.5084 12.3464 12.3491 12.8378 12.8480 occupation numbers 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 0.2887 0.2041 ( 2293 PWs) bands (ev): -94.2473 -94.2473 -7.5353 -7.5353 2.5778 2.5778 3.7865 3.7865 3.9915 3.9915 9.3119 9.3119 11.3709 11.3709 13.5685 13.5685 13.6739 13.6739 occupation numbers 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 0.2887 0.3572 ( 2301 PWs) bands (ev): -94.2473 -94.2473 -7.1190 -7.1190 1.4499 1.4697 3.2465 3.2847 3.5773 3.5837 9.3627 9.3690 11.2374 11.2717 13.9110 13.9252 14.3197 14.3220 occupation numbers 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 0.2887-0.7144 ( 2313 PWs) bands (ev): -94.2473 -94.2473 -6.7313 -6.7313 0.5707 0.5957 2.5160 2.5582 3.5379 3.5411 9.6195 9.6323 12.6812 12.7415 13.7212 13.7307 14.1177 14.1204 occupation numbers 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 0.2887-0.5613 ( 2301 PWs) bands (ev): -94.2473 -94.2473 -6.6764 -6.6764 0.4834 0.5158 2.0552 2.1024 3.8457 3.8476 10.0210 10.0340 13.4640 13.4777 13.5873 13.5884 15.0904 15.1841 occupation numbers 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 0.2887-0.4082 ( 2305 PWs) bands (ev): -94.2473 -94.2473 -7.0053 -7.0053 1.0170 1.0519 2.3460 2.3940 4.3839 4.3855 10.6316 10.6414 12.6797 12.6819 13.1085 13.1822 13.8772 14.0198 occupation numbers 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 0.2887-0.2552 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -7.4390 -7.4390 1.5102 1.5238 3.6800 3.7049 4.8890 4.8910 10.7080 10.7138 11.6595 11.6616 11.9051 11.9275 13.9439 14.0074 occupation numbers 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 0.4330-0.1531 ( 2295 PWs) bands (ev): -94.2473 -94.2473 -7.2044 -7.2044 0.4355 0.4355 4.4574 4.4574 4.7050 4.7050 9.9732 9.9732 11.5565 11.5565 11.6003 11.6003 15.4195 15.4195 occupation numbers 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 0.4330-0.0000 ( 2305 PWs) bands (ev): -94.2473 -94.2473 -7.2629 -7.2629 0.9956 1.0051 4.0206 4.0423 4.2551 4.2559 10.2909 10.2952 11.6590 11.6703 12.5406 12.5413 13.6932 13.7341 occupation numbers 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 0.4330 0.1531 ( 2301 PWs) bands (ev): -94.2473 -94.2473 -7.1190 -7.1190 1.4499 1.4697 3.2465 3.2847 3.5773 3.5837 9.3627 9.3690 11.2374 11.2717 13.9110 13.9252 14.3197 14.3220 occupation numbers 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 0.4330 0.3062 ( 2297 PWs) bands (ev): -94.2473 -94.2473 -6.8300 -6.8300 1.0557 1.0557 3.0304 3.0304 3.2264 3.2264 8.5220 8.5220 10.1408 10.1408 15.8710 15.8710 16.0129 16.0129 occupation numbers 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 0.4330-0.7655 ( 2299 PWs) bands (ev): -94.2473 -94.2473 -6.5537 -6.5537 0.6407 0.6633 2.4030 2.4420 3.0517 3.0558 8.7284 8.7353 10.4665 10.4945 16.1434 16.2007 16.3176 16.3264 occupation numbers 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 0.4330-0.6124 ( 2303 PWs) bands (ev): -94.2473 -94.2473 -6.4876 -6.4876 0.7937 0.8912 1.4135 1.5275 3.3063 3.3086 9.2849 9.2979 12.3868 12.4364 15.3274 15.3337 15.7189 15.7589 occupation numbers 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 0.4330-0.4593 ( 2301 PWs) bands (ev): -94.2473 -94.2473 -6.6764 -6.6764 0.4834 0.5158 2.0552 2.1024 3.8457 3.8476 10.0210 10.0340 13.4640 13.4777 13.5873 13.5884 15.0904 15.1841 occupation numbers 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 0.4330-0.3062 ( 2296 PWs) bands (ev): -94.2473 -94.2473 -6.9731 -6.9731 0.2272 0.2360 3.5169 3.5375 4.4315 4.4336 10.5384 10.5421 11.6942 11.7109 12.0022 12.0037 15.4799 15.5665 occupation numbers 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 = 0.0000-0.5774 0.2041 ( 2332 PWs) bands (ev): -94.2473 -94.2473 -6.9399 -6.9399 -0.2250 -0.2250 4.3373 4.3373 4.5824 4.5824 9.9315 9.9315 11.5030 11.5030 11.5426 11.5426 15.6629 15.6629 occupation numbers 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 = 0.0000-0.5774 0.3572 ( 2304 PWs) bands (ev): -94.2473 -94.2473 -6.8832 -6.8832 0.0114 0.0193 3.6783 3.7001 4.1697 4.1731 10.3651 10.3660 11.6088 11.6130 12.2704 12.2711 15.3256 15.4081 occupation numbers 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 = 0.0000-0.5774 0.5103 ( 2313 PWs) bands (ev): -94.2473 -94.2473 -6.7313 -6.7313 0.5707 0.5957 2.5160 2.5582 3.5379 3.5411 9.6195 9.6323 12.6812 12.7415 13.7212 13.7307 14.1177 14.1204 occupation numbers 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 = 0.0000-0.5774 0.6634 ( 2299 PWs) bands (ev): -94.2473 -94.2473 -6.5537 -6.5537 0.6407 0.6633 2.4030 2.4420 3.0517 3.0558 8.7284 8.7353 10.4665 10.4945 16.1434 16.2007 16.3176 16.3264 occupation numbers 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 = 0.0000-0.5774-0.4082 ( 2272 PWs) bands (ev): -94.2473 -94.2473 -6.4708 -6.4708 0.4170 0.4170 2.7645 2.7645 2.9573 2.9573 8.1455 8.1455 9.7462 9.7462 17.2969 17.2969 17.4705 17.4705 occupation numbers 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 = 0.1250 0.2165-0.1531 ( 2282 PWs) bands (ev): -94.2473 -94.2473 -7.7658 -7.7658 2.7244 2.7375 4.3825 4.3962 4.6760 4.6853 10.1230 10.1258 11.4703 11.5084 12.3464 12.3491 12.8378 12.8480 occupation numbers 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 = 0.1250 0.2165-0.0000 ( 2285 PWs) bands (ev): -94.2473 -94.2473 -7.9074 -7.9074 3.1620 3.1833 4.3116 4.3435 5.3180 5.3205 10.6092 10.6104 11.0798 11.0806 11.4695 11.4835 12.8577 12.8617 occupation numbers 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 = 0.1250 0.2165 0.3062 ( 2295 PWs) bands (ev): -94.2473 -94.2473 -7.3850 -7.3850 1.8357 1.8607 3.2990 3.3446 4.3572 4.3945 10.3571 10.3784 11.9006 11.9737 12.4124 12.4185 13.4096 13.4900 occupation numbers 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 = 0.1250 0.2165-0.7655 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -6.9272 -6.9272 0.7607 0.7832 2.7413 2.7859 3.8819 3.9201 10.8409 10.8688 11.6169 11.6703 13.1456 13.2274 14.1178 14.1881 occupation numbers 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 = 0.1250 0.2165-0.6124 ( 2286 PWs) bands (ev): -94.2473 -94.2473 -6.7041 -6.7041 0.2632 0.2830 2.6299 2.6745 3.6427 3.6818 11.0429 11.0462 11.2723 11.3433 13.8987 14.0046 15.2777 15.3688 occupation numbers 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 = 0.1250 0.3608-0.2041 ( 2305 PWs) bands (ev): -94.2473 -94.2473 -7.2629 -7.2629 0.9956 1.0051 4.0206 4.0423 4.2551 4.2559 10.2909 10.2952 11.6590 11.6703 12.5406 12.5413 13.6932 13.7341 occupation numbers 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 = 0.1250 0.3608-0.0510 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -7.4390 -7.4390 1.5102 1.5238 3.6800 3.7049 4.8891 4.8910 10.7080 10.7138 11.6595 11.6616 11.9051 11.9275 13.9439 14.0074 occupation numbers 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 = 0.1250 0.3608 0.1021 ( 2295 PWs) bands (ev): -94.2473 -94.2473 -7.3850 -7.3850 1.8357 1.8607 3.2990 3.3446 4.3572 4.3945 10.3571 10.3784 11.9006 11.9737 12.4124 12.4185 13.4096 13.4900 occupation numbers 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 = 0.1250 0.3608 0.2552 ( 2301 PWs) bands (ev): -94.2473 -94.2473 -7.1190 -7.1190 1.4499 1.4697 3.2465 3.2847 3.5773 3.5837 9.3627 9.3690 11.2374 11.2717 13.9110 13.9252 14.3197 14.3220 occupation numbers 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 = 0.1250 0.3608-0.8165 ( 2297 PWs) bands (ev): -94.2473 -94.2473 -6.7578 -6.7578 0.9464 0.9774 2.5508 2.6249 3.0712 3.1366 9.6732 9.6924 11.1376 11.1724 13.7893 13.8645 15.8533 15.9734 occupation numbers 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 = 0.1250 0.3608-0.6634 ( 2291 PWs) bands (ev): -94.2473 -94.2473 -6.5235 -6.5235 0.7595 0.8208 1.8067 1.8902 2.8936 2.9318 10.3010 10.3273 12.5296 12.5714 13.3560 13.4223 15.4277 15.5375 occupation numbers 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 = 0.1250 0.3608-0.5103 ( 2284 PWs) bands (ev): -94.2473 -94.2473 -6.6041 -6.6041 0.8294 0.9045 1.6479 1.7416 3.2739 3.3087 10.8868 10.9198 12.3836 12.4155 13.5972 13.6800 15.1862 15.2769 occupation numbers 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 = 0.1250 0.3608-0.3572 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -6.9272 -6.9272 0.7607 0.7832 2.7413 2.7859 3.8819 3.9201 10.8409 10.8688 11.6169 11.6703 13.1456 13.2274 14.1178 14.1881 occupation numbers 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 = 0.1250-0.6495 0.1531 ( 2304 PWs) bands (ev): -94.2473 -94.2473 -6.8832 -6.8832 0.0114 0.0193 3.6783 3.7001 4.1697 4.1731 10.3651 10.3660 11.6088 11.6130 12.2704 12.2711 15.3256 15.4081 occupation numbers 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 = 0.1250-0.6495 0.3062 ( 2296 PWs) bands (ev): -94.2473 -94.2473 -6.9731 -6.9731 0.2272 0.2360 3.5169 3.5375 4.4315 4.4336 10.5384 10.5421 11.6942 11.7109 12.0022 12.0037 15.4799 15.5665 occupation numbers 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 = 0.1250-0.6495 0.4593 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -6.9272 -6.9272 0.7607 0.7832 2.7413 2.7859 3.8819 3.9201 10.8409 10.8688 11.6169 11.6703 13.1456 13.2274 14.1178 14.1881 occupation numbers 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 = 0.1250-0.6495 0.6124 ( 2297 PWs) bands (ev): -94.2473 -94.2473 -6.7578 -6.7578 0.9464 0.9774 2.5508 2.6249 3.0712 3.1366 9.6732 9.6924 11.1376 11.1724 13.7893 13.8645 15.8533 15.9734 occupation numbers 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 = 0.1250-0.6495-0.4593 ( 2299 PWs) bands (ev): -94.2473 -94.2473 -6.5537 -6.5537 0.6407 0.6633 2.4030 2.4420 3.0517 3.0558 8.7284 8.7353 10.4665 10.4945 16.1434 16.2007 16.3176 16.3264 occupation numbers 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 = 0.1250-0.6495-0.3062 ( 2288 PWs) bands (ev): -94.2473 -94.2473 -6.4524 -6.4523 0.6285 0.6634 2.2951 2.3586 2.5385 2.5481 9.3572 9.3579 10.7794 10.8087 15.6348 15.6466 16.1132 16.2120 occupation numbers 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 = 0.1250-0.6495-0.1531 ( 2291 PWs) bands (ev): -94.2473 -94.2473 -6.5235 -6.5235 0.7595 0.8208 1.8067 1.8902 2.8936 2.9318 10.3010 10.3273 12.5296 12.5714 13.3560 13.4223 15.4277 15.5375 occupation numbers 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 = 0.1250-0.6495 0.0000 ( 2286 PWs) bands (ev): -94.2473 -94.2473 -6.7041 -6.7041 0.2632 0.2830 2.6299 2.6745 3.6427 3.6818 11.0429 11.0462 11.2723 11.3433 13.8987 14.0046 15.2777 15.3688 occupation numbers 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 = 0.2500-0.7217 0.1021 ( 2313 PWs) bands (ev): -94.2473 -94.2473 -6.7313 -6.7313 0.5707 0.5957 2.5160 2.5582 3.5379 3.5411 9.6195 9.6323 12.6812 12.7415 13.7212 13.7307 14.1177 14.1204 occupation numbers 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 = 0.2500-0.7217 0.2552 ( 2298 PWs) bands (ev): -94.2473 -94.2473 -6.9272 -6.9272 0.7607 0.7832 2.7413 2.7859 3.8819 3.9201 10.8409 10.8688 11.6169 11.6703 13.1456 13.2274 14.1178 14.1881 occupation numbers 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 = 0.2500-0.7217 0.4082 ( 2305 PWs) bands (ev): -94.2473 -94.2473 -7.0053 -7.0053 1.0170 1.0519 2.3460 2.3940 4.3839 4.3855 10.6316 10.6414 12.6797 12.6819 13.1085 13.1822 13.8772 14.0198 occupation numbers 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 = 0.2500-0.7217-0.3572 ( 2291 PWs) bands (ev): -94.2473 -94.2473 -6.5235 -6.5235 0.7595 0.8208 1.8067 1.8902 2.8936 2.9318 10.3010 10.3273 12.5296 12.5714 13.3560 13.4223 15.4277 15.5375 occupation numbers 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 = 0.2500-0.7217-0.2041 ( 2268 PWs) bands (ev): -94.2473 -94.2473 -6.4336 -6.4336 1.0185 1.1780 1.5789 1.7743 2.2110 2.2232 11.7042 11.7079 12.7551 12.7559 12.9443 12.9463 13.5906 13.7232 occupation numbers 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 = 0.2500-0.5774 0.0510 ( 2301 PWs) bands (ev): -94.2473 -94.2473 -6.6764 -6.6764 0.4834 0.5158 2.0552 2.1024 3.8457 3.8476 10.0210 10.0340 13.4640 13.4777 13.5873 13.5884 15.0904 15.1841 occupation numbers 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 = 0.2500-0.5774 0.2041 ( 2286 PWs) bands (ev): -94.2473 -94.2473 -6.7041 -6.7041 0.2632 0.2830 2.6299 2.6745 3.6427 3.6818 11.0429 11.0462 11.2723 11.3433 13.8987 14.0046 15.2777 15.3688 occupation numbers 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 = 0.2500-0.5774 0.5103 ( 2284 PWs) bands (ev): -94.2473 -94.2473 -6.6041 -6.6041 0.8294 0.9045 1.6479 1.7416 3.2739 3.3087 10.8868 10.9198 12.3836 12.4155 13.5972 13.6800 15.1862 15.2769 occupation numbers 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 = 0.2500-0.5774-0.5613 ( 2291 PWs) bands (ev): -94.2473 -94.2473 -6.5235 -6.5235 0.7595 0.8208 1.8067 1.8902 2.8936 2.9318 10.3010 10.3273 12.5296 12.5714 13.3560 13.4223 15.4277 15.5375 occupation numbers 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 = 0.2500-0.5774-0.4082 ( 2303 PWs) bands (ev): -94.2473 -94.2473 -6.4876 -6.4876 0.7937 0.8912 1.4135 1.5275 3.3063 3.3086 9.2849 9.2979 12.3868 12.4364 15.3274 15.3337 15.7189 15.7589 occupation numbers 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 7.0191 ev ! total energy = -50.33872754 Ry Harris-Foulkes estimate = -50.33872336 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.53910000 Ry hartree contribution = 8.98038898 Ry xc contribution = -12.19394057 Ry ewald contribution = -28.58607595 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BeSe.save init_run : 4.32s CPU 14.27s WALL ( 1 calls) electrons : 26.73s CPU 29.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 3.21s WALL ( 1 calls) potinit : 0.25s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 22.01s CPU 22.47s WALL ( 10 calls) sum_band : 3.88s CPU 4.04s WALL ( 10 calls) v_of_rho : 0.16s CPU 1.14s WALL ( 10 calls) v_h : 0.02s CPU 0.03s WALL ( 10 calls) v_xc : 0.14s CPU 0.75s WALL ( 10 calls) newd : 0.41s CPU 0.64s WALL ( 10 calls) mix_rho : 0.27s CPU 1.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.16s WALL ( 1365 calls) cegterg : 21.17s CPU 21.25s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.11s WALL ( 650 calls) addusdens : 0.13s CPU 0.13s WALL ( 10 calls) Called by *egterg: h_psi : 16.42s CPU 17.19s WALL ( 2152 calls) s_psi : 0.13s CPU 0.36s WALL ( 2152 calls) g_psi : 0.02s CPU 0.09s WALL ( 1437 calls) cdiaghg : 2.32s CPU 2.64s WALL ( 2022 calls) cegterg:over : 1.35s CPU 1.02s WALL ( 1437 calls) cegterg:upda : 0.09s CPU 0.17s WALL ( 1437 calls) cegterg:last : 0.05s CPU 0.09s WALL ( 681 calls) Called by h_psi: h_psi:vloc : 14.58s CPU 15.23s WALL ( 2152 calls) h_psi:vnl : 1.84s CPU 1.91s WALL ( 2152 calls) add_vuspsi : 0.06s CPU 0.27s WALL ( 2152 calls) General routines calbec : 2.22s CPU 1.83s WALL ( 2802 calls) fft : 0.70s CPU 1.40s WALL ( 304 calls) ffts : 0.03s CPU 0.04s WALL ( 80 calls) fftw : 16.14s CPU 16.71s WALL ( 147284 calls) interpolate : 0.12s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 11.22s CPU 11.59s WALL ( 147668 calls) PWSCF : 0m35.71s CPU 1m 9.65s WALL This run was terminated on: 8:45:30 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=