Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:34 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 22 6 1145 844 130 Max 28 23 7 1151 863 135 Sum 979 817 241 41313 30717 4807 bravais-lattice index = 14 lattice parameter (alat) = 7.6723 a.u. unit-cell volume = 641.5839 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.672288 celldm(2)= 1.000000 celldm(3)= 1.640394 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.640394 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609610 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1524024), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3048048), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1524024), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3048048), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1524024), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3048048), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1524024), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3048048), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1524024), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3048048), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1524024), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3048048), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1524024), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3048048), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1524024), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3048048), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1524024), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3048048), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1524024), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3048048), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 41313 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 30717 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 236, 44) NL pseudopotentials 0.17 Mb ( 118, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1151) G-vector shells 0.00 Mb ( 589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 236, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.99949, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 9.8 secs total energy = -305.14967884 Ry Harris-Foulkes estimate = -305.20990532 Ry estimated scf accuracy < 0.08166943 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.0 secs total energy = -305.11130020 Ry Harris-Foulkes estimate = -305.26979906 Ry estimated scf accuracy < 0.46316515 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.0 total cpu time spent up to now is 18.0 secs total energy = -305.19363797 Ry Harris-Foulkes estimate = -305.19495374 Ry estimated scf accuracy < 0.00424803 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.18E-05, avg # of iterations = 3.3 total cpu time spent up to now is 21.4 secs total energy = -305.19435573 Ry Harris-Foulkes estimate = -305.19436266 Ry estimated scf accuracy < 0.00003794 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.3 total cpu time spent up to now is 25.6 secs total energy = -305.19437035 Ry Harris-Foulkes estimate = -305.19436984 Ry estimated scf accuracy < 0.00000093 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 2.1 total cpu time spent up to now is 29.3 secs total energy = -305.19437054 Ry Harris-Foulkes estimate = -305.19437065 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.39E-10, avg # of iterations = 2.6 total cpu time spent up to now is 33.0 secs total energy = -305.19437060 Ry Harris-Foulkes estimate = -305.19437062 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-11, avg # of iterations = 2.1 total cpu time spent up to now is 36.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3827 PWs) bands (ev): -10.8406 -10.8406 -10.4714 -10.4714 -0.3754 -0.3754 1.1064 1.1064 1.1296 1.1296 1.3379 1.3379 1.3975 1.3975 1.5476 1.5476 3.9656 3.9656 3.9746 3.9746 3.9990 3.9990 4.1784 4.1784 4.2800 4.2800 5.0296 5.0296 5.1031 5.1031 5.3561 5.3561 5.5526 5.5526 5.5780 5.5780 5.9712 5.9712 7.6928 7.6928 11.4959 11.4959 11.5852 11.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3826 PWs) bands (ev): -10.7896 -10.7896 -10.5287 -10.5287 -0.1632 -0.1632 0.9839 0.9839 1.1401 1.1401 1.3076 1.3076 1.3448 1.3448 1.3868 1.3868 3.9852 3.9852 4.0071 4.0071 4.0229 4.0229 4.1515 4.1515 4.3714 4.3714 4.9938 4.9938 5.1051 5.1051 5.1567 5.1567 5.4707 5.4707 5.4928 5.4928 6.7224 6.7224 7.7210 7.7210 11.2602 11.2602 11.5763 11.5766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3048 ( 3832 PWs) bands (ev): -10.6623 -10.6623 -10.6623 -10.6623 0.3954 0.3954 0.3954 0.3954 1.1755 1.1755 1.1755 1.1755 1.3640 1.3640 1.3640 1.3640 4.0212 4.0212 4.0212 4.0212 4.0819 4.0819 4.0819 4.0819 4.6362 4.6362 4.6362 4.6362 5.2942 5.2942 5.2942 5.2942 5.3034 5.3034 5.3034 5.3034 7.5556 7.5556 7.5556 7.5556 11.0708 11.0708 11.0708 11.0708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0000 ( 3857 PWs) bands (ev): -10.7935 -10.7935 -10.4472 -10.4460 -0.3029 -0.2614 0.9089 0.9232 0.9740 1.0107 1.2536 1.2644 1.3160 1.3232 1.5331 1.5488 3.8990 3.9216 3.9387 3.9774 4.0121 4.0469 4.1684 4.1753 4.2410 4.3067 4.7989 4.8075 4.9610 4.9728 5.1448 5.1632 5.2916 5.3297 5.4564 5.4932 6.6768 6.6907 8.2139 8.2559 11.0323 11.0364 11.7974 11.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3842 PWs) bands (ev): -10.7454 -10.7452 -10.5006 -10.4996 -0.1321 -0.0914 0.7728 0.7963 0.9893 1.0442 1.2246 1.2413 1.2960 1.2980 1.4189 1.4301 3.9454 3.9513 3.9730 3.9983 4.0465 4.0519 4.1466 4.1468 4.3451 4.3752 4.8522 4.8629 4.9480 4.9485 5.0242 5.0454 5.2569 5.2612 5.3754 5.4057 7.1975 7.2096 8.2442 8.2851 10.9403 10.9504 11.2885 11.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.3048 ( 3832 PWs) bands (ev): -10.6256 -10.6256 -10.6251 -10.6251 0.3103 0.3103 0.3484 0.3484 1.0915 1.0915 1.1426 1.1426 1.3274 1.3274 1.3303 1.3303 4.0014 4.0014 4.0138 4.0138 4.0760 4.0760 4.0843 4.0843 4.6246 4.6246 4.6382 4.6382 5.0333 5.0333 5.0521 5.0521 5.1883 5.1883 5.2147 5.2147 8.0329 8.0329 8.0605 8.0605 10.6636 10.6636 10.6648 10.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 3857 PWs) bands (ev): -10.6720 -10.6718 -10.3911 -10.3892 -0.1307 0.0046 0.3779 0.4211 0.5324 0.6447 1.1699 1.1733 1.2943 1.3002 1.5145 1.5331 3.7984 3.8530 3.9265 3.9712 4.0253 4.0780 4.1108 4.1690 4.2329 4.3174 4.4504 4.4786 4.6983 4.7086 4.7874 4.8009 5.0982 5.1766 5.2351 5.2826 7.6696 7.6763 8.9258 8.9691 10.4711 10.5476 11.3705 11.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3844 PWs) bands (ev): -10.6321 -10.6319 -10.4336 -10.4321 -0.1213 -0.0399 0.2942 0.3039 0.7073 0.8054 1.1770 1.1839 1.2731 1.2766 1.4505 1.4677 3.8588 3.9036 3.9582 3.9987 4.0656 4.0674 4.1362 4.1406 4.2824 4.3481 4.4972 4.5368 4.6744 4.7199 4.7859 4.8287 5.0301 5.0844 5.1540 5.1957 7.9033 7.9132 8.9716 9.0227 10.4428 10.5071 10.7732 10.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.3048 ( 3842 PWs) bands (ev): -10.5342 -10.5342 -10.5334 -10.5334 0.0263 0.0263 0.0635 0.0635 1.0495 1.0495 1.0984 1.0984 1.3125 1.3125 1.3135 1.3135 3.9695 3.9695 3.9858 3.9858 4.0645 4.0645 4.1029 4.1029 4.5207 4.5207 4.5311 4.5311 4.7440 4.7440 4.7538 4.7538 4.9608 4.9608 5.0011 5.0011 8.6082 8.6082 8.6411 8.6411 10.3321 10.3321 10.3439 10.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3823 PWs) bands (ev): -10.5318 -10.5314 -10.3465 -10.3447 -0.2470 -0.1915 0.0511 0.1006 0.4532 0.5816 1.1326 1.1329 1.2518 1.2722 1.4499 1.4676 3.7577 3.8285 3.9543 3.9597 4.0282 4.0447 4.0806 4.1359 4.2511 4.2549 4.2929 4.3750 4.3767 4.4630 4.4968 4.5422 4.8944 4.9910 5.0242 5.0475 8.3549 8.3556 8.9719 8.9758 10.2004 10.2574 11.1535 11.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3831 PWs) bands (ev): -10.5045 -10.5043 -10.3735 -10.3721 -0.3375 -0.3016 -0.1085 -0.0951 0.7691 0.8300 1.1532 1.1600 1.2533 1.2662 1.4498 1.4631 3.8188 3.8906 3.9857 3.9975 4.0410 4.0738 4.1263 4.1325 4.1918 4.2563 4.3264 4.3759 4.4196 4.4853 4.5757 4.6135 4.8537 4.9386 4.9592 4.9765 8.2138 8.2164 9.0105 9.0306 10.3495 10.3753 10.6252 10.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.3048 ( 3832 PWs) bands (ev): -10.4389 -10.4389 -10.4383 -10.4383 -0.3230 -0.3230 -0.3061 -0.3061 1.1003 1.1003 1.1199 1.1199 1.3382 1.3382 1.3438 1.3438 3.9345 3.9345 3.9857 3.9857 4.0743 4.0743 4.1352 4.1352 4.2802 4.2802 4.3227 4.3227 4.6483 4.6483 4.6794 4.6794 4.7709 4.7709 4.7900 4.7900 8.5477 8.5477 8.5630 8.5630 10.3298 10.3298 10.3435 10.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 3850 PWs) bands (ev): -10.4600 -10.4600 -10.3384 -10.3384 -0.3905 -0.3905 -0.0787 -0.0787 0.7065 0.7065 1.1456 1.1456 1.1797 1.1797 1.4106 1.4106 3.8182 3.8182 3.9594 3.9594 4.0305 4.0305 4.0830 4.0830 4.1828 4.1828 4.2534 4.2534 4.3702 4.3702 4.4382 4.4382 4.8502 4.8502 4.9414 4.9414 8.5420 8.5420 8.9168 8.9168 10.0568 10.0568 11.2899 11.2899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3826 PWs) bands (ev): -10.4417 -10.4417 -10.3556 -10.3556 -0.4724 -0.4724 -0.2520 -0.2520 0.9061 0.9061 1.1617 1.1617 1.2402 1.2402 1.4315 1.4315 3.8761 3.8761 3.9979 3.9979 4.0335 4.0335 4.1263 4.1263 4.1916 4.1916 4.2325 4.2325 4.4179 4.4179 4.5126 4.5126 4.8060 4.8060 4.8881 4.8881 8.2657 8.2657 8.9175 8.9175 10.4415 10.4415 10.5230 10.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3048 ( 3836 PWs) bands (ev): -10.3980 -10.3980 -10.3980 -10.3980 -0.4675 -0.4675 -0.4675 -0.4675 1.1252 1.1252 1.1252 1.1252 1.3683 1.3683 1.3683 1.3683 3.9573 3.9573 3.9573 3.9573 4.1297 4.1297 4.1297 4.1297 4.2029 4.2029 4.2029 4.2029 4.6165 4.6165 4.6165 4.6165 4.7134 4.7134 4.7134 4.7134 8.4574 8.4574 8.4574 8.4574 10.2941 10.2941 10.2941 10.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3829 PWs) bands (ev): -10.7090 -10.7089 -10.4069 -10.4051 -0.1666 -0.0687 0.5786 0.5806 0.6335 0.7535 1.1937 1.2019 1.2512 1.2548 1.5205 1.5374 3.8371 3.8762 3.8931 3.9887 4.0175 4.0739 4.1341 4.1766 4.2254 4.3197 4.5554 4.5563 4.7303 4.7515 4.8565 4.8987 5.1691 5.2364 5.2743 5.3267 7.4626 7.4684 8.9169 8.9878 10.6708 10.6720 11.3324 11.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3841 PWs) bands (ev): -10.6664 -10.6662 -10.4529 -10.4514 -0.0970 -0.0209 0.4403 0.4528 0.7793 0.8787 1.1559 1.1738 1.2478 1.2490 1.4498 1.4675 3.8947 3.9216 3.9324 4.0028 4.0605 4.0709 4.1397 4.1401 4.3081 4.3625 4.6038 4.6164 4.7419 4.7552 4.8364 4.8714 5.0878 5.1332 5.1917 5.2362 7.8064 7.8154 8.9476 9.0201 10.6459 10.6663 10.7810 10.7923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.3048 ( 3840 PWs) bands (ev): -10.5615 -10.5615 -10.5606 -10.5606 0.1303 0.1303 0.1798 0.1798 1.0121 1.0121 1.1161 1.1161 1.2721 1.2721 1.3358 1.3358 3.9841 3.9841 3.9918 3.9918 4.0619 4.0619 4.0978 4.0978 4.5787 4.5787 4.5943 4.5943 4.7709 4.7709 4.8127 4.8127 4.9897 4.9897 5.0521 5.0521 8.6196 8.6196 8.6625 8.6625 10.3351 10.3351 10.3753 10.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.0000 ( 3825 PWs) bands (ev): -10.5765 -10.5761 -10.3571 -10.3550 -0.0876 0.0537 0.1692 0.2504 0.3156 0.5747 1.0485 1.0788 1.1876 1.2049 1.4615 1.4774 3.7731 3.8253 3.8934 4.0065 4.0295 4.0604 4.0941 4.1539 4.2427 4.2601 4.3299 4.3844 4.4375 4.4866 4.5813 4.6214 4.9412 5.0302 5.0802 5.0904 8.3705 8.3856 9.4089 9.4705 10.3657 10.4371 11.0564 11.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3821 PWs) bands (ev): -10.5446 -10.5445 -10.3896 -10.3879 -0.1838 -0.1150 0.0413 0.0492 0.7072 0.8066 1.0466 1.0797 1.1818 1.1976 1.4661 1.4806 3.8365 3.8815 3.9405 4.0168 4.0719 4.0798 4.1136 4.1364 4.2267 4.2825 4.3826 4.4128 4.4747 4.5067 4.6038 4.6365 4.8858 4.9694 5.0128 5.0251 8.4010 8.4133 9.4216 9.4990 10.3186 10.3600 10.7857 10.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.3048 ( 3842 PWs) bands (ev): -10.4677 -10.4677 -10.4666 -10.4666 -0.1727 -0.1727 -0.1225 -0.1225 0.9421 0.9421 1.0831 1.0831 1.2824 1.2824 1.3788 1.3788 3.9417 3.9417 3.9931 3.9931 4.0526 4.0526 4.1274 4.1274 4.3594 4.3594 4.4115 4.4115 4.6116 4.6116 4.6475 4.6475 4.7949 4.7949 4.8701 4.8701 8.8969 8.8969 8.9381 8.9381 10.3938 10.3938 10.4553 10.4553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.0000 ( 3818 PWs) bands (ev): -10.4623 -10.4617 -10.3378 -10.3365 -0.2764 -0.2533 -0.0092 0.0183 0.6233 0.7207 0.9532 1.0172 1.1038 1.1449 1.3240 1.3792 3.7757 3.8271 3.8929 3.9604 4.0175 4.0474 4.0888 4.0922 4.1623 4.1790 4.2485 4.2859 4.3328 4.4273 4.4580 4.5009 4.7291 4.8113 4.9086 4.9559 8.8418 8.8735 9.3856 9.4231 10.0754 10.1121 11.2435 11.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.1524 ( 3827 PWs) bands (ev): -10.4433 -10.4430 -10.3554 -10.3543 -0.3701 -0.3515 -0.1738 -0.1636 0.7736 0.8281 1.0411 1.0771 1.1471 1.1624 1.4231 1.4422 3.8294 3.8815 3.9315 3.9907 4.0503 4.0759 4.1049 4.1273 4.1636 4.1980 4.2368 4.2773 4.3829 4.4243 4.5181 4.5527 4.6934 4.7573 4.8809 4.9114 8.5895 8.6100 9.3691 9.4117 10.3955 10.4317 10.6801 10.7164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.3048 ( 3830 PWs) bands (ev): -10.3990 -10.3990 -10.3979 -10.3979 -0.3973 -0.3973 -0.3479 -0.3479 0.8907 0.8907 1.0240 1.0240 1.3527 1.3527 1.4366 1.4366 3.8945 3.8945 4.0061 4.0061 4.0748 4.0748 4.1493 4.1493 4.2032 4.2032 4.2549 4.2549 4.5120 4.5120 4.5704 4.5704 4.7067 4.7067 4.7712 4.7712 8.7880 8.7880 8.8181 8.8181 10.4685 10.4685 10.5247 10.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 3825 PWs) bands (ev): -10.4643 -10.4635 -10.3369 -10.3350 -0.0818 -0.0139 0.0085 0.0985 0.5221 0.7014 0.8108 0.8350 0.9980 1.0033 1.3322 1.3336 3.7679 3.7731 3.9075 3.9330 4.0216 4.0413 4.0784 4.0937 4.1859 4.1948 4.2358 4.2918 4.3142 4.4463 4.4938 4.5015 4.7039 4.8279 4.8541 4.9026 9.1980 9.2591 9.8704 9.9734 10.2230 10.2286 11.1302 11.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.1524 ( 3827 PWs) bands (ev): -10.4449 -10.4444 -10.3549 -10.3534 -0.2183 -0.1699 -0.1016 -0.0807 0.6340 0.6816 0.8970 0.9008 1.1058 1.1223 1.4341 1.4388 3.8123 3.8311 3.9319 3.9972 4.0442 4.0702 4.1054 4.1234 4.1670 4.2214 4.2451 4.2602 4.3971 4.4427 4.4853 4.5115 4.6783 4.7800 4.8454 4.8875 9.0389 9.0752 9.6868 9.7606 10.5521 10.5696 10.9935 11.0269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.3048 ( 3824 PWs) bands (ev): -10.3997 -10.3997 -10.3980 -10.3980 -0.2985 -0.2985 -0.2058 -0.2058 0.6859 0.6859 0.8638 0.8638 1.3683 1.3683 1.4532 1.4532 3.8630 3.8630 4.0190 4.0190 4.0629 4.0629 4.1349 4.1349 4.2163 4.2163 4.2979 4.2979 4.4413 4.4413 4.5188 4.5188 4.7213 4.7213 4.7839 4.7839 9.1667 9.1667 9.2105 9.2105 10.7763 10.7763 10.8666 10.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 3816 PWs) bands (ev): -10.3982 -10.3974 -10.3467 -10.3456 -0.1114 -0.0631 0.0920 0.1210 0.4500 0.5232 0.8384 0.8750 0.9297 0.9992 1.1612 1.2167 3.7606 3.7858 3.7882 3.9427 3.9929 4.0213 4.0408 4.0554 4.1617 4.2021 4.2502 4.3394 4.3831 4.4151 4.5085 4.5243 4.5810 4.6171 4.7696 4.7763 9.5416 9.6157 9.9246 9.9268 10.0247 10.0970 11.6773 11.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1524 ( 3818 PWs) bands (ev): -10.3896 -10.3891 -10.3532 -10.3524 -0.2375 -0.2035 -0.0707 -0.0524 0.4595 0.4900 0.8090 0.8179 1.1901 1.2240 1.3562 1.3729 3.7817 3.7978 3.8733 4.0152 4.0301 4.0388 4.0668 4.0971 4.1762 4.2036 4.2527 4.3366 4.3439 4.4122 4.5001 4.5144 4.6044 4.6273 4.7719 4.7807 9.2717 9.3201 9.7887 9.8520 10.3745 10.3878 11.1076 11.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3048 ( 3820 PWs) bands (ev): -10.3711 -10.3711 -10.3692 -10.3692 -0.3258 -0.3258 -0.2006 -0.2006 0.5290 0.5290 0.7327 0.7327 1.4118 1.4118 1.4873 1.4873 3.8031 3.8031 4.0227 4.0227 4.0501 4.0501 4.1347 4.1347 4.2093 4.2093 4.2815 4.2815 4.3920 4.3920 4.4574 4.4574 4.6918 4.6918 4.7497 4.7497 9.2225 9.2225 9.2625 9.2625 10.9597 10.9597 11.0396 11.0396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.7755 ev ! total energy = -305.19437061 Ry Harris-Foulkes estimate = -305.19437061 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.63280894 Ry hartree contribution = 103.13998317 Ry xc contribution = -106.80952320 Ry ewald contribution = -165.89202164 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CuBr.save init_run : 2.67s CPU 1.45s WALL ( 1 calls) electrons : 64.24s CPU 33.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 1.12s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 54.38s CPU 28.52s WALL ( 9 calls) sum_band : 8.66s CPU 4.63s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.03s WALL ( 9 calls) newd : 1.15s CPU 0.64s WALL ( 9 calls) mix_rho : 0.04s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.07s WALL ( 570 calls) cegterg : 52.92s CPU 27.78s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.02s WALL ( 270 calls) addusdens : 0.35s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 34.70s CPU 18.42s WALL ( 1074 calls) s_psi : 1.82s CPU 0.93s WALL ( 1074 calls) g_psi : 0.04s CPU 0.03s WALL ( 774 calls) cdiaghg : 13.83s CPU 7.15s WALL ( 1014 calls) cegterg:over : 1.65s CPU 0.82s WALL ( 774 calls) cegterg:upda : 1.20s CPU 0.60s WALL ( 774 calls) cegterg:last : 0.42s CPU 0.23s WALL ( 270 calls) cdiaghg:chol : 0.68s CPU 0.40s WALL ( 1014 calls) cdiaghg:inve : 0.39s CPU 0.18s WALL ( 1014 calls) cdiaghg:para : 0.74s CPU 0.38s WALL ( 2028 calls) Called by h_psi: h_psi:vloc : 30.85s CPU 16.44s WALL ( 1074 calls) h_psi:vnl : 3.77s CPU 1.94s WALL ( 1074 calls) add_vuspsi : 2.08s CPU 1.10s WALL ( 1074 calls) General routines calbec : 2.14s CPU 1.08s WALL ( 1344 calls) fft : 0.16s CPU 0.08s WALL ( 273 calls) ffts : 0.05s CPU 0.02s WALL ( 72 calls) fftw : 34.62s CPU 18.50s WALL ( 159088 calls) interpolate : 0.08s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 16.94s CPU 9.18s WALL ( 159433 calls) PWSCF : 1m 9.64s CPU 0m38.78s WALL This run was terminated on: 4: 6:13 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=