Program PWSCF v.5.1.1 starts on 28Aug2015 at 2:21:10 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 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 20 16 5 431 291 49 Max 21 17 6 435 301 53 Sum 1003 769 241 20827 14163 2421 bravais-lattice index = 14 lattice parameter (alat) = 7.8036 a.u. unit-cell volume = 336.0277 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.803630 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 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 Se 6.00 78.96000 Se( 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: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14163 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 78, 36) NL pseudopotentials 0.05 Mb ( 39, 82) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 78, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.09 Mb ( 82, 2, 36) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 27.99946, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 40.9 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.86E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52.7 secs total energy = -266.27695734 Ry Harris-Foulkes estimate = -266.28597324 Ry estimated scf accuracy < 0.02662621 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 57.2 secs total energy = -266.28056984 Ry Harris-Foulkes estimate = -266.28509596 Ry estimated scf accuracy < 0.01840601 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.4 total cpu time spent up to now is 60.8 secs total energy = -266.28255944 Ry Harris-Foulkes estimate = -266.28279389 Ry estimated scf accuracy < 0.00279775 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-06, avg # of iterations = 1.3 total cpu time spent up to now is 64.1 secs total energy = -266.28272439 Ry Harris-Foulkes estimate = -266.28275416 Ry estimated scf accuracy < 0.00017057 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 2.9 total cpu time spent up to now is 68.2 secs total energy = -266.28274183 Ry Harris-Foulkes estimate = -266.28275573 Ry estimated scf accuracy < 0.00004740 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 1.2 total cpu time spent up to now is 71.5 secs total energy = -266.28274650 Ry Harris-Foulkes estimate = -266.28274703 Ry estimated scf accuracy < 0.00000900 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 2.1 total cpu time spent up to now is 75.3 secs total energy = -266.28274730 Ry Harris-Foulkes estimate = -266.28274753 Ry estimated scf accuracy < 0.00000095 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 2.2 total cpu time spent up to now is 79.7 secs total energy = -266.28274756 Ry Harris-Foulkes estimate = -266.28274757 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 82.9 secs total energy = -266.28274756 Ry Harris-Foulkes estimate = -266.28274757 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.1735 -5.1735 4.8397 4.8397 4.9007 4.9007 4.9007 4.9007 5.9499 5.9499 5.9499 5.9499 6.7717 6.7717 6.7717 6.7717 6.8976 6.8976 7.4336 7.4336 7.5378 7.5378 7.5378 7.5378 8.8207 8.8207 8.9890 8.9890 8.9890 8.9890 14.4220 14.4220 14.5260 14.5260 14.5260 14.5260 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1784 PWs) bands (ev): -5.0454 -5.0454 4.3067 4.3067 4.8282 4.8282 4.8467 4.8801 5.9601 6.0043 6.0043 6.0564 6.4822 6.4822 6.7007 6.7762 6.8090 6.8090 7.5148 7.5279 7.5279 7.5514 7.6362 7.6362 8.8821 8.8821 8.9695 9.0007 9.4364 9.4364 13.7559 13.7559 14.3342 14.3342 14.4227 14.4328 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1775 PWs) bands (ev): -4.7274 -4.7274 3.2217 3.2217 4.7548 4.7548 4.7695 4.8047 6.0320 6.0413 6.0413 6.1606 6.2148 6.2148 6.6613 6.7696 6.7696 6.7763 7.4887 7.4887 7.4938 7.5483 7.6875 7.6875 8.9203 8.9203 8.9577 9.0006 9.9745 9.9745 13.4033 13.4033 13.6738 13.6738 13.7624 13.7637 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1769 PWs) bands (ev): -4.4324 -4.4324 2.4366 2.4366 4.7023 4.7023 4.7247 4.7388 5.9638 5.9638 6.0808 6.1328 6.1480 6.1480 6.7565 6.8079 6.8667 6.8667 7.4083 7.4083 7.4924 7.5221 7.6229 7.6229 8.9355 8.9355 8.9666 8.9878 9.9799 9.9799 13.0873 13.0873 13.1625 13.1643 13.6939 13.6939 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1784 PWs) bands (ev): -5.0454 -5.0454 4.3067 4.3067 4.8282 4.8282 4.8467 4.8801 5.9601 6.0043 6.0043 6.0564 6.4822 6.4822 6.7007 6.7762 6.8090 6.8090 7.5148 7.5279 7.5279 7.5514 7.6362 7.6362 8.8821 8.8821 8.9695 9.0007 9.4364 9.4364 13.7559 13.7559 14.3342 14.3342 14.4227 14.4328 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1796 PWs) bands (ev): -5.0041 -5.0041 4.1433 4.1433 4.8806 4.8806 4.9347 4.9347 5.9647 5.9647 6.0376 6.0376 6.5215 6.5215 6.6590 6.6590 6.7456 6.7456 7.4814 7.4814 7.5140 7.5140 7.6474 7.6474 8.6524 8.6524 8.7582 8.7582 9.9563 9.9563 13.2758 13.2758 14.6349 14.6349 14.6865 14.6865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1781 PWs) bands (ev): -4.7524 -4.7518 3.4439 3.4539 4.7733 4.7777 4.8895 4.9060 5.9890 6.0214 6.0746 6.1540 6.2670 6.2798 6.5521 6.6265 6.6693 6.6708 7.4258 7.4282 7.5168 7.5215 7.7073 7.7242 8.4717 8.4828 8.5542 8.5623 10.5861 10.6014 12.6357 12.6739 14.0505 14.0549 14.6277 14.6280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1775 PWs) bands (ev): -4.4465 -4.4450 2.7385 2.7557 4.5661 4.5735 4.8115 4.8160 5.9535 5.9765 6.0787 6.1261 6.1595 6.1755 6.6084 6.6456 6.7464 6.7590 7.3537 7.4042 7.4810 7.4832 7.6469 7.7085 8.2742 8.3213 8.5024 8.5132 10.8479 10.8503 12.3099 12.3353 14.0499 14.0602 14.4662 14.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1770 PWs) bands (ev): -4.3405 -4.3385 2.5141 2.5350 4.4870 4.5089 4.7370 4.7479 5.9013 5.9376 6.0868 6.1237 6.1458 6.1690 6.6832 6.7128 6.7529 6.7942 7.2845 7.3951 7.4788 7.4954 7.6106 7.6487 8.1551 8.1807 8.6807 8.7113 10.8927 10.9199 12.2932 12.3034 13.5940 13.6014 14.8126 14.8358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1768 PWs) bands (ev): -4.5410 -4.5396 2.9417 2.9634 4.6104 4.6399 4.7147 4.7385 5.9787 6.0002 6.0739 6.1692 6.1696 6.2158 6.5566 6.6644 6.6750 6.7272 7.3274 7.3991 7.5258 7.5754 7.7153 7.7159 8.1568 8.1797 8.9598 9.0007 10.9148 10.9473 12.5221 12.5651 13.6073 13.6149 14.1257 14.1649 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1781 PWs) bands (ev): -4.8545 -4.8540 3.6938 3.7081 4.7475 4.7670 4.8298 4.8638 5.9999 6.0375 6.0565 6.1335 6.3236 6.3384 6.5204 6.6209 6.7177 6.7709 7.4329 7.4688 7.5377 7.5799 7.7239 7.7563 8.4266 8.4539 9.0643 9.0983 10.2837 10.2847 13.1640 13.2179 13.8933 13.9645 14.0676 14.0708 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 0.9764 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1775 PWs) bands (ev): -4.7274 -4.7274 3.2217 3.2217 4.7548 4.7548 4.7695 4.8047 6.0320 6.0413 6.0413 6.1606 6.2148 6.2148 6.6613 6.7696 6.7696 6.7763 7.4887 7.4887 7.4938 7.5483 7.6875 7.6875 8.9203 8.9203 8.9577 9.0006 9.9745 9.9745 13.4033 13.4033 13.6738 13.6738 13.7624 13.7637 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1781 PWs) bands (ev): -4.7524 -4.7518 3.4439 3.4539 4.7733 4.7777 4.8895 4.9060 5.9890 6.0214 6.0746 6.1540 6.2670 6.2798 6.5521 6.6265 6.6693 6.6708 7.4258 7.4282 7.5168 7.5215 7.7073 7.7242 8.4717 8.4828 8.5542 8.5623 10.5861 10.6014 12.6357 12.6739 14.0505 14.0549 14.6277 14.6280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1764 PWs) bands (ev): -4.5982 -4.5982 3.2399 3.2399 4.9437 4.9437 5.0412 5.0412 5.8812 5.8812 6.1938 6.1938 6.2619 6.2619 6.4336 6.4336 6.4982 6.4982 7.3383 7.3383 7.4589 7.4589 7.6182 7.6182 8.1127 8.1127 8.1931 8.1931 10.0003 10.0003 12.8339 12.8339 14.7229 14.7229 15.5680 15.5680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1756 PWs) bands (ev): -4.3654 -4.3638 2.9789 2.9983 4.6680 4.6683 4.9891 4.9900 5.8658 5.9088 5.9866 6.0363 6.2091 6.2420 6.3424 6.3798 6.5312 6.5616 7.2810 7.2985 7.4226 7.4597 7.6071 7.6097 7.8140 7.8298 7.9614 7.9811 9.9366 9.9630 13.0011 13.0811 14.7678 14.8229 15.7173 15.7241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1765 PWs) bands (ev): -4.2324 -4.2295 2.9605 3.0180 4.0247 4.0781 4.8659 4.8806 5.7358 5.7799 6.0884 6.1152 6.2080 6.2346 6.3944 6.4496 6.5882 6.6138 7.2404 7.3705 7.4411 7.4665 7.5998 7.6199 7.6881 7.6955 8.0179 8.0714 10.4795 10.5033 13.2205 13.3370 15.0459 15.0594 15.2417 15.2958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1774 PWs) bands (ev): -4.3168 -4.3139 2.9362 2.9936 4.0660 4.1276 4.7530 4.7744 5.8203 5.8777 6.0740 6.1743 6.2019 6.2683 6.4673 6.5591 6.5954 6.6229 7.1859 7.3151 7.5059 7.5837 7.6807 7.6864 7.7114 7.7650 8.4913 8.5462 11.1003 11.1058 12.8084 12.8668 14.2523 14.2539 14.6200 14.6331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1768 PWs) bands (ev): -4.5410 -4.5396 2.9417 2.9634 4.6104 4.6399 4.7147 4.7385 5.9787 6.0002 6.0739 6.1692 6.1696 6.2158 6.5566 6.6644 6.6750 6.7272 7.3274 7.3991 7.5258 7.5754 7.7153 7.7159 8.1568 8.1797 8.9598 9.0007 10.9148 10.9473 12.5221 12.5651 13.6073 13.6149 14.1257 14.1649 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1769 PWs) bands (ev): -4.4324 -4.4324 2.4366 2.4366 4.7023 4.7023 4.7247 4.7388 5.9638 5.9638 6.0808 6.1328 6.1480 6.1480 6.7565 6.8079 6.8667 6.8667 7.4083 7.4083 7.4924 7.5221 7.6229 7.6229 8.9355 8.9355 8.9666 8.9878 9.9799 9.9799 13.0873 13.0873 13.1625 13.1643 13.6939 13.6939 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1775 PWs) bands (ev): -4.4465 -4.4450 2.7385 2.7557 4.5661 4.5735 4.8115 4.8160 5.9535 5.9765 6.0787 6.1261 6.1595 6.1755 6.6084 6.6456 6.7464 6.7590 7.3537 7.4042 7.4810 7.4832 7.6469 7.7085 8.2742 8.3213 8.5024 8.5132 10.8479 10.8503 12.3099 12.3353 14.0499 14.0602 14.4662 14.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1756 PWs) bands (ev): -4.3654 -4.3638 2.9789 2.9983 4.6680 4.6683 4.9891 4.9900 5.8658 5.9088 5.9866 6.0363 6.2091 6.2420 6.3424 6.3798 6.5312 6.5616 7.2810 7.2985 7.4226 7.4597 7.6071 7.6097 7.8140 7.8298 7.9614 7.9811 9.9366 9.9630 13.0011 13.0811 14.7678 14.8229 15.7173 15.7241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1748 PWs) bands (ev): -4.2456 -4.2456 2.9230 2.9230 5.0283 5.0283 5.1834 5.1834 5.6302 5.6302 5.8385 5.8385 6.2457 6.2457 6.2934 6.2934 6.4413 6.4413 7.1591 7.1591 7.3586 7.3586 7.5111 7.5111 7.6944 7.6944 7.7255 7.7255 9.1475 9.1475 12.7716 12.7716 16.4974 16.4974 16.9889 16.9901 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 0.0841 0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1766 PWs) bands (ev): -4.1865 -4.1844 3.0037 3.0334 4.4854 4.4968 5.0441 5.0558 5.5669 5.6012 5.9733 6.0784 6.1773 6.2299 6.2321 6.2812 6.4963 6.5236 7.2445 7.2848 7.2976 7.4129 7.4995 7.5037 7.6133 7.6593 7.6682 7.7083 9.5613 9.5854 13.0226 13.0779 16.4741 16.5151 16.6491 16.6694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1765 PWs) bands (ev): -4.2324 -4.2295 2.9605 3.0180 4.0247 4.0781 4.8659 4.8806 5.7358 5.7799 6.0884 6.1152 6.2080 6.2346 6.3944 6.4496 6.5882 6.6138 7.2404 7.3705 7.4411 7.4665 7.5998 7.6199 7.6881 7.6955 8.0179 8.0714 10.4795 10.5033 13.2205 13.3370 15.0459 15.0594 15.2417 15.2958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1770 PWs) bands (ev): -4.3405 -4.3385 2.5141 2.5350 4.4870 4.5089 4.7370 4.7479 5.9013 5.9376 6.0868 6.1237 6.1458 6.1690 6.6832 6.7128 6.7529 6.7942 7.2845 7.3951 7.4788 7.4954 7.6106 7.6487 8.1551 8.1807 8.6807 8.7113 10.8927 10.9199 12.2932 12.3034 13.5940 13.6014 14.8126 14.8358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1781 PWs) bands (ev): -4.7524 -4.7518 3.4439 3.4539 4.7733 4.7777 4.8895 4.9060 5.9890 6.0214 6.0746 6.1540 6.2670 6.2798 6.5521 6.6265 6.6693 6.6708 7.4258 7.4282 7.5168 7.5215 7.7073 7.7242 8.4717 8.4828 8.5542 8.5623 10.5861 10.6014 12.6357 12.6739 14.0505 14.0549 14.6277 14.6280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1781 PWs) bands (ev): -4.8545 -4.8540 3.6938 3.7081 4.7475 4.7670 4.8298 4.8638 5.9999 6.0375 6.0565 6.1335 6.3236 6.3384 6.5204 6.6209 6.7177 6.7709 7.4329 7.4688 7.5377 7.5799 7.7239 7.7563 8.4266 8.4539 9.0643 9.0983 10.2837 10.2847 13.1640 13.2179 13.8933 13.9645 14.0676 14.0708 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 0.9764 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1764 PWs) bands (ev): -4.5069 -4.5053 3.0731 3.0977 4.6340 4.6540 4.7829 4.8130 5.9709 5.9987 6.0619 6.1348 6.1757 6.2338 6.4294 6.5343 6.5730 6.6307 7.3003 7.3561 7.5039 7.5538 7.6898 7.7422 7.9345 7.9955 8.3825 8.4480 10.9562 10.9854 12.5160 12.5842 13.7391 13.8260 15.0342 15.1285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1773 PWs) bands (ev): -4.2904 -4.2876 2.8663 2.9089 4.2349 4.2762 4.7423 4.7623 5.8136 5.8632 6.0686 6.1228 6.1749 6.2092 6.4626 6.5025 6.6638 6.6769 7.2283 7.3427 7.4548 7.5197 7.6049 7.6795 7.7581 7.8164 8.1222 8.1748 11.5614 11.5848 12.1331 12.1618 14.1319 14.2520 15.3426 15.4528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1775 PWs) bands (ev): -4.4465 -4.4450 2.7385 2.7557 4.5661 4.5735 4.8115 4.8160 5.9535 5.9765 6.0787 6.1261 6.1595 6.1755 6.6084 6.6456 6.7464 6.7590 7.3537 7.4042 7.4810 7.4832 7.6469 7.7085 8.2742 8.3213 8.5024 8.5132 10.8479 10.8503 12.3099 12.3353 14.0499 14.0602 14.4662 14.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1768 PWs) bands (ev): -4.5410 -4.5396 2.9417 2.9634 4.6104 4.6399 4.7147 4.7385 5.9787 6.0002 6.0739 6.1692 6.1696 6.2158 6.5566 6.6644 6.6750 6.7272 7.3274 7.3991 7.5258 7.5754 7.7153 7.7159 8.1568 8.1797 8.9598 9.0007 10.9148 10.9473 12.5221 12.5651 13.6073 13.6149 14.1257 14.1649 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1764 PWs) bands (ev): -4.5069 -4.5053 3.0731 3.0977 4.6340 4.6540 4.7829 4.8130 5.9709 5.9987 6.0619 6.1348 6.1757 6.2338 6.4294 6.5343 6.5730 6.6307 7.3003 7.3561 7.5039 7.5538 7.6898 7.7422 7.9345 7.9955 8.3825 8.4480 10.9562 10.9854 12.5160 12.5842 13.7391 13.8260 15.0342 15.1285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1756 PWs) bands (ev): -4.3654 -4.3638 2.9789 2.9983 4.6680 4.6683 4.9891 4.9900 5.8658 5.9088 5.9866 6.0363 6.2091 6.2420 6.3424 6.3798 6.5312 6.5616 7.2810 7.2985 7.4226 7.4597 7.6071 7.6097 7.8140 7.8298 7.9614 7.9811 9.9366 9.9630 13.0011 13.0811 14.7678 14.8229 15.7173 15.7241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1755 PWs) bands (ev): -4.2205 -4.2179 3.0463 3.0847 4.4584 4.4822 4.7028 4.7301 5.6525 5.7194 6.0131 6.0922 6.1488 6.1969 6.3274 6.3438 6.5761 6.5992 7.2021 7.2667 7.4152 7.4363 7.5114 7.5485 7.6651 7.6852 7.7241 7.7537 10.3046 10.3345 13.2580 13.3507 14.5018 14.5500 16.4235 16.4535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1767 PWs) bands (ev): -4.1873 -4.1838 3.2214 3.3278 3.8568 3.9584 4.6436 4.6629 5.6317 5.7006 6.0845 6.1138 6.1613 6.2399 6.3005 6.3606 6.6382 6.6762 7.2053 7.3456 7.3899 7.4842 7.5220 7.5656 7.6221 7.6672 7.7262 7.7726 11.2701 11.2963 13.1362 13.1894 14.1423 14.2480 15.7889 15.8858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1773 PWs) bands (ev): -4.2904 -4.2876 2.8663 2.9089 4.2349 4.2762 4.7423 4.7623 5.8136 5.8632 6.0686 6.1228 6.1749 6.2092 6.4626 6.5025 6.6638 6.6769 7.2283 7.3427 7.4548 7.5197 7.6049 7.6795 7.7581 7.8164 8.1222 8.1748 11.5614 11.5848 12.1331 12.1618 14.1319 14.2520 15.3426 15.4528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1770 PWs) bands (ev): -4.3405 -4.3385 2.5141 2.5350 4.4870 4.5089 4.7370 4.7479 5.9013 5.9376 6.0868 6.1237 6.1458 6.1690 6.6832 6.7128 6.7529 6.7942 7.2845 7.3951 7.4788 7.4954 7.6106 7.6487 8.1551 8.1807 8.6807 8.7113 10.8927 10.9199 12.2932 12.3034 13.5940 13.6014 14.8126 14.8358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1773 PWs) bands (ev): -4.2904 -4.2876 2.8663 2.9089 4.2349 4.2762 4.7423 4.7623 5.8136 5.8632 6.0686 6.1228 6.1749 6.2092 6.4626 6.5025 6.6638 6.6769 7.2283 7.3427 7.4548 7.5197 7.6049 7.6795 7.7581 7.8164 8.1222 8.1748 11.5614 11.5848 12.1331 12.1618 14.1319 14.2520 15.3426 15.4528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1755 PWs) bands (ev): -4.2205 -4.2179 3.0463 3.0847 4.4584 4.4822 4.7028 4.7301 5.6525 5.7194 6.0131 6.0922 6.1488 6.1969 6.3274 6.3438 6.5761 6.5992 7.2021 7.2667 7.4152 7.4363 7.5114 7.5485 7.6651 7.6852 7.7241 7.7537 10.3046 10.3345 13.2580 13.3507 14.5018 14.5500 16.4235 16.4535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1766 PWs) bands (ev): -4.1865 -4.1844 3.0037 3.0334 4.4854 4.4968 5.0441 5.0558 5.5669 5.6012 5.9733 6.0784 6.1773 6.2299 6.2321 6.2812 6.4963 6.5236 7.2445 7.2848 7.2976 7.4129 7.4995 7.5037 7.6133 7.6593 7.6682 7.7083 9.5613 9.5854 13.0226 13.0779 16.4741 16.5151 16.6491 16.6695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1765 PWs) bands (ev): -4.2324 -4.2295 2.9605 3.0180 4.0247 4.0781 4.8659 4.8806 5.7358 5.7799 6.0884 6.1152 6.2080 6.2346 6.3944 6.4496 6.5882 6.6138 7.2404 7.3705 7.4411 7.4665 7.5998 7.6199 7.6881 7.6955 8.0179 8.0714 10.4795 10.5033 13.2205 13.3370 15.0459 15.0594 15.2417 15.2958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1773 PWs) bands (ev): -4.2904 -4.2876 2.8663 2.9089 4.2349 4.2762 4.7423 4.7623 5.8136 5.8632 6.0686 6.1228 6.1749 6.2092 6.4626 6.5025 6.6638 6.6769 7.2283 7.3427 7.4548 7.5197 7.6049 7.6795 7.7581 7.8164 8.1222 8.1748 11.5614 11.5848 12.1331 12.1618 14.1319 14.2520 15.3426 15.4528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1774 PWs) bands (ev): -4.3168 -4.3139 2.9362 2.9936 4.0660 4.1276 4.7530 4.7744 5.8203 5.8777 6.0740 6.1743 6.2019 6.2683 6.4673 6.5591 6.5954 6.6229 7.1859 7.3151 7.5059 7.5837 7.6807 7.6864 7.7114 7.7650 8.4913 8.5462 11.1003 11.1058 12.8084 12.8668 14.2523 14.2539 14.6200 14.6331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1767 PWs) bands (ev): -4.1873 -4.1838 3.2214 3.3278 3.8568 3.9584 4.6436 4.6629 5.6317 5.7006 6.0845 6.1138 6.1613 6.2399 6.3005 6.3606 6.6382 6.6762 7.2053 7.3456 7.3899 7.4842 7.5220 7.5656 7.6221 7.6672 7.7262 7.7726 11.2701 11.2963 13.1362 13.1894 14.1423 14.2480 15.7889 15.8858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1150 ev ! total energy = -266.28274755 Ry Harris-Foulkes estimate = -266.28274756 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.75018810 Ry hartree contribution = 83.93042000 Ry xc contribution = -95.75793689 Ry ewald contribution = -155.70500954 Ry smearing contrib. (-TS) = -0.00003302 Ry convergence has been achieved in 10 iterations Writing output data file Cu2Se.save init_run : 5.10s CPU 15.76s WALL ( 1 calls) electrons : 43.13s CPU 45.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 2.47s WALL ( 1 calls) potinit : 0.49s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 35.86s CPU 36.33s WALL ( 11 calls) sum_band : 5.91s CPU 6.14s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.81s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.14s CPU 0.57s WALL ( 11 calls) newd : 0.97s CPU 1.27s WALL ( 11 calls) mix_rho : 0.12s CPU 1.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.10s WALL ( 1012 calls) cegterg : 34.32s CPU 34.45s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.74s WALL ( 484 calls) addusdens : 0.23s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 20.78s CPU 21.98s WALL ( 1518 calls) s_psi : 1.94s CPU 2.02s WALL ( 1518 calls) g_psi : 0.01s CPU 0.03s WALL ( 990 calls) cdiaghg : 6.80s CPU 6.75s WALL ( 1430 calls) cegterg:over : 2.45s CPU 2.10s WALL ( 990 calls) cegterg:upda : 0.05s CPU 0.24s WALL ( 990 calls) cegterg:last : 0.03s CPU 0.14s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 17.29s CPU 17.77s WALL ( 1518 calls) h_psi:vnl : 3.48s CPU 4.16s WALL ( 1518 calls) add_vuspsi : 0.81s CPU 1.42s WALL ( 1518 calls) General routines calbec : 3.77s CPU 3.49s WALL ( 2002 calls) fft : 0.56s CPU 1.45s WALL ( 335 calls) ffts : 0.07s CPU 0.13s WALL ( 88 calls) fftw : 20.27s CPU 20.64s WALL ( 202488 calls) interpolate : 0.28s CPU 0.36s WALL ( 88 calls) Parallel routines fft_scatter : 14.83s CPU 14.87s WALL ( 202911 calls) PWSCF : 0m54.92s CPU 1m30.92s WALL This run was terminated on: 2:22:40 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=