Program PWSCF v.5.1.1 starts on 27Aug2015 at 22: 5:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 17 5 447 329 55 Max 22 18 6 451 340 58 Sum 1027 847 253 21547 16049 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.7769 a.u. unit-cell volume = 332.5872 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 7.776906 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 Br read from file: /home/autes/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: /home/autes/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) 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 21547 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 16049 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 26) NL pseudopotentials 0.03 Mb ( 44, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 450) G-vector shells 0.00 Mb ( 200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 88, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 17.99975, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 38.4 secs per-process dynamical memory: 27.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.1 total cpu time spent up to now is 45.6 secs total energy = -152.58658711 Ry Harris-Foulkes estimate = -152.60509948 Ry estimated scf accuracy < 0.04424932 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.1 total cpu time spent up to now is 48.6 secs total energy = -152.59586543 Ry Harris-Foulkes estimate = -152.59788815 Ry estimated scf accuracy < 0.00722137 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 51.5 secs total energy = -152.59670388 Ry Harris-Foulkes estimate = -152.59684823 Ry estimated scf accuracy < 0.00149471 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.30E-06, avg # of iterations = 1.7 total cpu time spent up to now is 53.7 secs total energy = -152.59679044 Ry Harris-Foulkes estimate = -152.59680377 Ry estimated scf accuracy < 0.00004696 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 2.5 total cpu time spent up to now is 56.3 secs total energy = -152.59680153 Ry Harris-Foulkes estimate = -152.59680234 Ry estimated scf accuracy < 0.00001153 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 58.8 secs total energy = -152.59680340 Ry Harris-Foulkes estimate = -152.59680425 Ry estimated scf accuracy < 0.00000248 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.8 total cpu time spent up to now is 61.0 secs total energy = -152.59680375 Ry Harris-Foulkes estimate = -152.59680374 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.5 total cpu time spent up to now is 64.2 secs total energy = -152.59680376 Ry Harris-Foulkes estimate = -152.59680377 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 66.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -11.0774 -11.0774 0.8388 0.8388 1.1803 1.1803 1.1803 1.1803 3.7435 3.7435 3.7435 3.7435 5.0844 5.0844 5.1348 5.1348 5.1348 5.1348 5.4440 5.4440 11.0936 11.0936 11.2132 11.2132 11.2132 11.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1995 PWs) bands (ev): -11.0168 -11.0168 0.5966 0.5966 1.0261 1.0261 1.1765 1.1882 3.7100 3.7245 3.7245 3.7758 4.6144 4.6144 4.9995 5.0133 5.0133 5.0613 6.3135 6.3135 10.8172 10.8172 11.3714 11.3714 11.4544 11.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1979 PWs) bands (ev): -10.8749 -10.8749 -0.0962 -0.0962 0.9759 0.9759 1.1760 1.1910 3.6965 3.6965 3.7165 3.8149 4.1834 4.1834 4.7516 4.8241 4.8241 4.8437 7.1889 7.1889 10.9195 10.9195 11.6554 11.6554 11.7332 11.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1985 PWs) bands (ev): -10.7549 -10.7549 -0.5965 -0.5965 0.9629 0.9629 1.1774 1.1842 3.6690 3.6690 3.7917 3.8481 3.9551 3.9551 4.5692 4.6225 4.6631 4.6631 7.4362 7.4362 11.6159 11.6159 11.6767 11.6768 11.7928 11.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1995 PWs) bands (ev): -11.0168 -11.0168 0.5966 0.5966 1.0261 1.0261 1.1765 1.1882 3.7100 3.7245 3.7245 3.7758 4.6144 4.6144 4.9995 5.0133 5.0133 5.0613 6.3135 6.3135 10.8172 10.8172 11.3714 11.3714 11.4544 11.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1981 PWs) bands (ev): -10.9966 -10.9966 0.5535 0.5535 0.9862 0.9862 1.1522 1.1522 3.6843 3.6843 3.7724 3.7724 4.6621 4.6621 4.8608 4.8608 4.8987 4.8987 6.6312 6.6312 10.3335 10.3335 11.6991 11.6991 11.7455 11.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1973 PWs) bands (ev): -10.8819 -10.8815 0.0467 0.0771 0.8921 0.9329 1.1160 1.1294 3.6444 3.6580 3.7666 3.8116 4.2858 4.3184 4.6162 4.6673 4.7204 4.7551 7.5297 7.5502 10.0655 10.0742 11.8271 11.8414 12.1972 12.1975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1981 PWs) bands (ev): -10.7536 -10.7527 -0.4373 -0.3960 0.8031 0.8620 1.0823 1.0968 3.6254 3.6730 3.7806 3.8324 3.9760 3.9937 4.4317 4.4975 4.5606 4.5713 8.0048 8.0476 10.6209 10.6512 11.6868 11.7313 12.2097 12.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1984 PWs) bands (ev): -10.7126 -10.7114 -0.5695 -0.5205 0.7274 0.7963 1.0963 1.1005 3.5945 3.6707 3.8210 3.8375 3.8773 3.9508 4.3504 4.3824 4.5392 4.5838 8.0733 8.1262 10.8646 10.8726 12.0174 12.0294 12.0711 12.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1978 PWs) bands (ev): -10.7935 -10.7925 -0.2881 -0.2336 0.7503 0.8275 1.1295 1.1333 3.6527 3.6606 3.7724 3.8287 4.0547 4.0851 4.3884 4.4139 4.7307 4.7932 7.9210 7.9744 10.9145 10.9813 11.2956 11.3387 11.9520 11.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1975 PWs) bands (ev): -10.9290 -10.9286 0.2155 0.2605 0.8866 0.9497 1.1554 1.1627 3.6649 3.7054 3.7316 3.8016 4.3952 4.4109 4.6204 4.6535 4.9423 4.9974 7.1434 7.1682 10.5234 10.5465 11.6042 11.6136 11.6728 11.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1979 PWs) bands (ev): -10.8749 -10.8749 -0.0962 -0.0962 0.9759 0.9759 1.1760 1.1910 3.6965 3.6965 3.7165 3.8149 4.1834 4.1834 4.7516 4.8241 4.8241 4.8437 7.1889 7.1889 10.9195 10.9195 11.6554 11.6554 11.7332 11.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1973 PWs) bands (ev): -10.8819 -10.8815 0.0467 0.0771 0.8921 0.9329 1.1160 1.1294 3.6444 3.6580 3.7666 3.8116 4.2858 4.3184 4.6162 4.6673 4.7204 4.7551 7.5297 7.5502 10.0655 10.0742 11.8271 11.8414 12.1972 12.1975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2000 PWs) bands (ev): -10.8084 -10.8084 -0.1369 -0.1369 0.8600 0.8600 1.0899 1.0899 3.5932 3.5932 3.8159 3.8159 4.2903 4.2903 4.4191 4.4191 4.4718 4.4718 8.0923 8.0923 9.2307 9.2307 12.7601 12.7601 13.1040 13.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1994 PWs) bands (ev): -10.7075 -10.7065 -0.4100 -0.3661 0.7083 0.7666 1.0163 1.0268 3.5734 3.6167 3.7923 3.8305 3.9978 4.0300 4.1835 4.2780 4.3566 4.3739 8.5683 8.5772 9.3031 9.3594 12.2147 12.2640 13.5093 13.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1993 PWs) bands (ev): -10.6561 -10.6543 -0.4204 -0.3012 0.3335 0.4728 1.0142 1.0195 3.5066 3.6486 3.7576 3.8321 3.9029 3.9031 4.0917 4.2332 4.3231 4.3946 8.7999 8.8379 10.0476 10.1531 12.2689 12.3877 13.1905 13.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1971 PWs) bands (ev): -10.6955 -10.6937 -0.3255 -0.1605 0.2557 0.4451 1.0735 1.0745 3.5499 3.6415 3.7911 3.8252 3.9190 4.0326 4.1156 4.1430 4.5149 4.5916 8.7932 8.8817 10.5027 10.5587 11.5221 11.6320 12.6326 12.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1978 PWs) bands (ev): -10.7935 -10.7925 -0.2881 -0.2336 0.7503 0.8275 1.1295 1.1333 3.6527 3.6606 3.7724 3.8287 4.0547 4.0851 4.3884 4.4139 4.7307 4.7932 7.9210 7.9744 10.9145 10.9813 11.2956 11.3387 11.9520 11.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1985 PWs) bands (ev): -10.7549 -10.7549 -0.5965 -0.5965 0.9629 0.9629 1.1774 1.1842 3.6690 3.6690 3.7917 3.8481 3.9551 3.9551 4.5692 4.6225 4.6631 4.6631 7.4362 7.4362 11.6159 11.6159 11.6767 11.6768 11.7928 11.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 1981 PWs) bands (ev): -10.7536 -10.7527 -0.4373 -0.3960 0.8031 0.8620 1.0823 1.0968 3.6254 3.6730 3.7806 3.8324 3.9760 3.9937 4.4317 4.4975 4.5606 4.5713 8.0048 8.0476 10.6209 10.6512 11.6868 11.7313 12.2097 12.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1994 PWs) bands (ev): -10.7075 -10.7065 -0.4100 -0.3661 0.7083 0.7666 1.0163 1.0268 3.5734 3.6167 3.7923 3.8305 3.9978 4.0300 4.1835 4.2780 4.3566 4.3739 8.5683 8.5772 9.3031 9.3594 12.2147 12.2640 13.5093 13.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2004 PWs) bands (ev): -10.6501 -10.6501 -0.5785 -0.5785 0.7885 0.7885 1.0410 1.0410 3.5955 3.5955 3.8131 3.8131 3.9554 3.9554 4.1111 4.1111 4.1904 4.1904 8.3303 8.3303 8.8853 8.8853 13.3712 13.3712 14.7959 14.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2006 PWs) bands (ev): -10.6275 -10.6262 -0.5615 -0.5114 0.6046 0.6678 0.9776 0.9846 3.5454 3.6324 3.7487 3.7977 3.9141 3.9164 3.9724 4.1412 4.2022 4.2323 8.5816 8.5950 9.1738 9.2525 13.3121 13.3277 14.5032 14.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1993 PWs) bands (ev): -10.6561 -10.6543 -0.4204 -0.3012 0.3335 0.4728 1.0142 1.0195 3.5066 3.6486 3.7576 3.8321 3.9029 3.9031 4.0917 4.2332 4.3231 4.3946 8.7999 8.8379 10.0476 10.1531 12.2689 12.3877 13.1905 13.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1984 PWs) bands (ev): -10.7126 -10.7114 -0.5695 -0.5205 0.7274 0.7963 1.0963 1.1005 3.5945 3.6707 3.8210 3.8375 3.8773 3.9508 4.3504 4.3824 4.5392 4.5838 8.0733 8.1262 10.8646 10.8726 12.0174 12.0294 12.0711 12.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1973 PWs) bands (ev): -10.8819 -10.8815 0.0467 0.0771 0.8921 0.9329 1.1160 1.1294 3.6444 3.6580 3.7666 3.8116 4.2858 4.3184 4.6162 4.6673 4.7204 4.7551 7.5297 7.5502 10.0655 10.0742 11.8271 11.8414 12.1972 12.1975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1975 PWs) bands (ev): -10.9290 -10.9286 0.2155 0.2605 0.8866 0.9497 1.1554 1.1627 3.6649 3.7054 3.7316 3.8016 4.3952 4.4109 4.6204 4.6535 4.9423 4.9974 7.1434 7.1682 10.5234 10.5465 11.6042 11.6136 11.6728 11.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1988 PWs) bands (ev): -10.7734 -10.7724 -0.2413 -0.1765 0.6815 0.7701 1.0653 1.0740 3.6161 3.6363 3.7825 3.8277 4.0939 4.1364 4.2599 4.2900 4.5804 4.6561 8.3944 8.4568 9.9021 9.9387 11.4139 11.4535 12.8816 12.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1987 PWs) bands (ev): -10.6833 -10.6816 -0.4061 -0.3009 0.4292 0.5580 1.0127 1.0194 3.5544 3.6476 3.7926 3.8110 3.8780 3.9686 4.1329 4.2177 4.4128 4.5140 8.8611 8.9558 10.3031 10.3406 11.3686 11.4171 13.1268 13.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1981 PWs) bands (ev): -10.7536 -10.7527 -0.4373 -0.3960 0.8031 0.8620 1.0823 1.0968 3.6254 3.6730 3.7806 3.8324 3.9760 3.9937 4.4317 4.4975 4.5606 4.5713 8.0048 8.0476 10.6209 10.6512 11.6868 11.7313 12.2097 12.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1978 PWs) bands (ev): -10.7935 -10.7925 -0.2881 -0.2336 0.7503 0.8275 1.1295 1.1333 3.6527 3.6606 3.7724 3.8287 4.0547 4.0851 4.3884 4.4139 4.7307 4.7932 7.9210 7.9744 10.9145 10.9813 11.2956 11.3387 11.9520 11.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1988 PWs) bands (ev): -10.7734 -10.7724 -0.2413 -0.1765 0.6815 0.7701 1.0653 1.0740 3.6161 3.6363 3.7825 3.8277 4.0939 4.1364 4.2599 4.2900 4.5804 4.6561 8.3944 8.4568 9.9021 9.9387 11.4139 11.4535 12.8816 12.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1994 PWs) bands (ev): -10.7075 -10.7065 -0.4100 -0.3661 0.7083 0.7666 1.0163 1.0268 3.5734 3.6167 3.7923 3.8305 3.9978 4.0300 4.1835 4.2780 4.3566 4.3739 8.5683 8.5772 9.3031 9.3594 12.2147 12.2640 13.5093 13.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1984 PWs) bands (ev): -10.6451 -10.6435 -0.4596 -0.3814 0.5158 0.6139 0.9263 0.9336 3.5715 3.5924 3.7395 3.8328 3.8505 3.9554 4.0253 4.1006 4.2610 4.3744 9.0812 9.1135 9.3320 9.4115 12.1913 12.2389 13.8185 13.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1972 PWs) bands (ev): -10.6345 -10.6324 -0.3369 -0.1231 0.1340 0.3699 0.9159 0.9235 3.5018 3.6153 3.7373 3.8061 3.8372 3.9424 3.9857 4.1101 4.2889 4.4136 9.3437 9.4451 10.0351 10.1262 11.8240 11.8822 12.9165 12.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1987 PWs) bands (ev): -10.6833 -10.6816 -0.4061 -0.3009 0.4292 0.5580 1.0127 1.0194 3.5544 3.6476 3.7926 3.8110 3.8780 3.9686 4.1329 4.2177 4.4128 4.5140 8.8611 8.9558 10.3031 10.3406 11.3686 11.4171 13.1268 13.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1984 PWs) bands (ev): -10.7126 -10.7114 -0.5695 -0.5205 0.7274 0.7963 1.0963 1.1005 3.5945 3.6707 3.8210 3.8375 3.8773 3.9508 4.3504 4.3824 4.5392 4.5838 8.0733 8.1262 10.8646 10.8726 12.0174 12.0294 12.0711 12.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1987 PWs) bands (ev): -10.6833 -10.6816 -0.4061 -0.3009 0.4292 0.5580 1.0127 1.0194 3.5544 3.6476 3.7926 3.8110 3.8780 3.9686 4.1329 4.2177 4.4128 4.5140 8.8611 8.9558 10.3031 10.3406 11.3686 11.4171 13.1268 13.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1984 PWs) bands (ev): -10.6451 -10.6435 -0.4596 -0.3814 0.5158 0.6139 0.9263 0.9336 3.5715 3.5924 3.7395 3.8328 3.8505 3.9554 4.0253 4.1006 4.2610 4.3744 9.0812 9.1135 9.3320 9.4115 12.1913 12.2389 13.8185 13.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2006 PWs) bands (ev): -10.6275 -10.6262 -0.5615 -0.5114 0.6046 0.6678 0.9776 0.9846 3.5454 3.6324 3.7487 3.7977 3.9141 3.9164 3.9724 4.1412 4.2022 4.2323 8.5816 8.5950 9.1738 9.2525 13.3121 13.3277 14.5032 14.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1993 PWs) bands (ev): -10.6561 -10.6543 -0.4204 -0.3012 0.3335 0.4728 1.0142 1.0195 3.5066 3.6486 3.7576 3.8321 3.9029 3.9031 4.0917 4.2332 4.3231 4.3946 8.7999 8.8379 10.0476 10.1531 12.2689 12.3877 13.1905 13.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1987 PWs) bands (ev): -10.6833 -10.6816 -0.4061 -0.3009 0.4292 0.5580 1.0127 1.0194 3.5544 3.6476 3.7926 3.8110 3.8780 3.9686 4.1329 4.2177 4.4128 4.5140 8.8611 8.9558 10.3031 10.3406 11.3686 11.4171 13.1268 13.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1971 PWs) bands (ev): -10.6955 -10.6937 -0.3255 -0.1605 0.2557 0.4451 1.0735 1.0745 3.5499 3.6415 3.7911 3.8252 3.9190 4.0326 4.1156 4.1430 4.5149 4.5916 8.7932 8.8817 10.5027 10.5587 11.5221 11.6320 12.6326 12.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1972 PWs) bands (ev): -10.6345 -10.6324 -0.3369 -0.1231 0.1340 0.3699 0.9159 0.9235 3.5018 3.6153 3.7373 3.8061 3.8372 3.9424 3.9857 4.1101 4.2889 4.4136 9.3437 9.4451 10.0351 10.1262 11.8240 11.8822 12.9165 12.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2943 ev ! total energy = -152.59680377 Ry Harris-Foulkes estimate = -152.59680377 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.14097799 Ry hartree contribution = 52.02606022 Ry xc contribution = -53.38442818 Ry ewald contribution = -82.09745782 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CuBr.save init_run : 3.50s CPU 15.23s WALL ( 1 calls) electrons : 26.94s CPU 28.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 2.02s WALL ( 1 calls) potinit : 0.59s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 21.97s CPU 22.29s WALL ( 10 calls) sum_band : 3.73s CPU 3.89s WALL ( 10 calls) v_of_rho : 0.31s CPU 0.83s WALL ( 10 calls) v_h : 0.04s CPU 0.07s WALL ( 10 calls) v_xc : 0.27s CPU 0.56s WALL ( 10 calls) newd : 0.73s CPU 0.88s WALL ( 10 calls) mix_rho : 0.41s CPU 1.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.13s WALL ( 924 calls) cegterg : 20.99s CPU 21.02s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.28s WALL ( 440 calls) addusdens : 0.19s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 13.52s CPU 14.62s WALL ( 1496 calls) s_psi : 0.65s CPU 0.81s WALL ( 1496 calls) g_psi : 0.02s CPU 0.06s WALL ( 1012 calls) cdiaghg : 3.52s CPU 3.50s WALL ( 1408 calls) cegterg:over : 1.55s CPU 1.27s WALL ( 1012 calls) cegterg:upda : 0.07s CPU 0.19s WALL ( 1012 calls) cegterg:last : 0.01s CPU 0.08s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 11.94s CPU 12.42s WALL ( 1496 calls) h_psi:vnl : 1.57s CPU 2.18s WALL ( 1496 calls) add_vuspsi : 0.23s CPU 0.53s WALL ( 1496 calls) General routines calbec : 1.82s CPU 1.86s WALL ( 1936 calls) fft : 0.71s CPU 1.48s WALL ( 304 calls) ffts : 0.05s CPU 0.18s WALL ( 80 calls) fftw : 14.17s CPU 14.46s WALL ( 138136 calls) interpolate : 0.24s CPU 0.38s WALL ( 80 calls) Parallel routines fft_scatter : 10.47s CPU 10.70s WALL ( 138520 calls) PWSCF : 0m36.24s CPU 1m10.89s WALL This run was terminated on: 22: 6:42 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=