Program PWSCF v.5.1.1 starts on 27Aug2015 at 21: 9:55 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 18 14 4 358 241 41 Max 19 15 5 361 249 46 Sum 877 673 211 17261 11791 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.3506 a.u. unit-cell volume = 280.8416 (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 = 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)= 7.350646 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 Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 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= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11791 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.04 Mb ( 37, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 360) G-vector shells 0.00 Mb ( 158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 17.99976, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 43.3 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.3 total cpu time spent up to now is 53.0 secs total energy = -157.38517678 Ry Harris-Foulkes estimate = -157.40327760 Ry estimated scf accuracy < 0.04617585 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.8 secs total energy = -157.39314590 Ry Harris-Foulkes estimate = -157.39503149 Ry estimated scf accuracy < 0.00699941 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 2.1 total cpu time spent up to now is 60.3 secs total energy = -157.39390530 Ry Harris-Foulkes estimate = -157.39406208 Ry estimated scf accuracy < 0.00180947 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.1 total cpu time spent up to now is 63.0 secs total energy = -157.39402700 Ry Harris-Foulkes estimate = -157.39401165 Ry estimated scf accuracy < 0.00023267 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.0 total cpu time spent up to now is 66.0 secs total energy = -157.39404383 Ry Harris-Foulkes estimate = -157.39404273 Ry estimated scf accuracy < 0.00000538 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 2.5 total cpu time spent up to now is 69.8 secs total energy = -157.39404519 Ry Harris-Foulkes estimate = -157.39404596 Ry estimated scf accuracy < 0.00000235 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 1.3 total cpu time spent up to now is 72.6 secs total energy = -157.39404544 Ry Harris-Foulkes estimate = -157.39404545 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 2.2 total cpu time spent up to now is 76.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -11.1972 -11.1972 0.8164 0.8164 0.8887 0.8887 0.8887 0.8887 4.2643 4.2643 4.2643 4.2643 5.5837 5.5837 5.5837 5.5837 5.6773 5.6773 6.0380 6.0380 12.1662 12.1662 12.2889 12.2889 12.2889 12.2889 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 0.1531 ( 1456 PWs) bands (ev): -11.1431 -11.1431 0.5681 0.5681 0.8472 0.8472 0.8871 0.8948 4.2300 4.2489 4.2489 4.2922 5.2703 5.2703 5.4836 5.5459 5.5929 5.5929 6.6807 6.6807 11.8945 11.8945 12.3980 12.3980 12.4759 12.4760 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 0.3062 ( 1468 PWs) bands (ev): -11.0080 -11.0080 -0.0345 -0.0345 0.8476 0.8476 0.8886 0.8998 4.2233 4.2275 4.2275 4.3241 4.8720 4.8720 5.2909 5.3909 5.4375 5.4375 7.6545 7.6545 11.5414 11.5414 12.6851 12.6851 12.7592 12.7603 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 0.4593 ( 1471 PWs) bands (ev): -10.8660 -10.8660 -0.5555 -0.5555 0.8473 0.8473 0.8903 0.8983 4.2196 4.2196 4.2816 4.3726 4.5682 4.5682 5.0973 5.1873 5.2649 5.2649 8.2514 8.2514 11.8355 11.8355 12.6994 12.6994 12.7551 12.7554 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 0.0000-0.6124 ( 1476 PWs) bands (ev): -10.8049 -10.8049 -0.7558 -0.7558 0.8464 0.8464 0.8934 0.8934 4.2040 4.2040 4.3680 4.3680 4.4761 4.4761 5.0452 5.0452 5.1834 5.1834 8.3836 8.3836 12.1870 12.1870 12.6422 12.6422 12.6894 12.6894 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 0.1443-0.0510 ( 1456 PWs) bands (ev): -11.1431 -11.1431 0.5681 0.5681 0.8472 0.8472 0.8871 0.8948 4.2300 4.2489 4.2489 4.2922 5.2703 5.2703 5.4836 5.5459 5.5929 5.5929 6.6807 6.6807 11.8945 11.8945 12.3980 12.3980 12.4759 12.4760 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 0.1443 0.1021 ( 1459 PWs) bands (ev): -11.1251 -11.1251 0.5326 0.5326 0.8208 0.8208 0.8671 0.8671 4.2049 4.2049 4.2948 4.2948 5.3087 5.3087 5.4204 5.4204 5.4973 5.4973 6.8929 6.8929 11.5933 11.5933 12.5891 12.5891 12.6608 12.6608 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 0.1443 0.2552 ( 1467 PWs) bands (ev): -11.0173 -11.0169 0.0937 0.0975 0.7983 0.8041 0.8459 0.8549 4.1583 4.1764 4.2952 4.3322 4.9730 5.0136 5.2138 5.2816 5.3643 5.3955 7.7478 7.7491 11.1900 11.1929 12.7823 12.7908 13.0198 13.0202 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 0.1443 0.4082 ( 1476 PWs) bands (ev): -10.8772 -10.8762 -0.3879 -0.3810 0.7561 0.7598 0.8351 0.8409 4.1542 4.1925 4.3056 4.3629 4.6266 4.6355 5.0344 5.1016 5.2056 5.2484 8.5445 8.5469 11.3103 11.3132 12.5460 12.5545 13.1331 13.1349 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 0.1443-0.6634 ( 1476 PWs) bands (ev): -10.7881 -10.7867 -0.6518 -0.6424 0.6902 0.6938 0.8508 0.8519 4.1317 4.2204 4.3510 4.3558 4.4387 4.4902 4.9365 4.9847 5.1097 5.1113 8.8369 8.8418 11.6084 11.6265 12.6563 12.6841 13.0106 13.0131 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 0.1443-0.5103 ( 1485 PWs) bands (ev): -10.8084 -10.8070 -0.5868 -0.5762 0.6585 0.6660 0.8737 0.8803 4.1555 4.1980 4.3410 4.3675 4.4585 4.5310 4.9368 4.9419 5.1677 5.2099 8.8046 8.8098 11.7041 11.7190 12.4590 12.4812 12.9549 12.9574 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 0.1443-0.3572 ( 1478 PWs) bands (ev): -10.9243 -10.9234 -0.2290 -0.2193 0.6926 0.7034 0.8913 0.9006 4.1662 4.2040 4.2865 4.3497 4.7345 4.7434 5.0280 5.0598 5.3508 5.4032 8.3403 8.3429 11.4849 11.4980 12.3969 12.4110 12.9314 12.9317 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 0.1443-0.2041 ( 1464 PWs) bands (ev): -11.0621 -11.0617 0.2449 0.2513 0.7792 0.7893 0.8909 0.8994 4.1841 4.2297 4.2543 4.3182 5.0735 5.1022 5.2424 5.2788 5.5109 5.5509 7.3980 7.3994 11.5534 11.5659 12.5766 12.5989 12.6712 12.6745 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 0.2887-0.1021 ( 1468 PWs) bands (ev): -11.0080 -11.0080 -0.0345 -0.0345 0.8476 0.8476 0.8886 0.8998 4.2233 4.2275 4.2275 4.3241 4.8720 4.8720 5.2909 5.3909 5.4375 5.4375 7.6545 7.6545 11.5414 11.5414 12.6851 12.6851 12.7592 12.7603 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 0.2887 0.0510 ( 1467 PWs) bands (ev): -11.0173 -11.0169 0.0937 0.0975 0.7983 0.8041 0.8459 0.8549 4.1583 4.1764 4.2952 4.3322 4.9730 5.0136 5.2138 5.2816 5.3643 5.3955 7.7478 7.7491 11.1900 11.1929 12.7823 12.7908 13.0198 13.0202 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 0.2887 0.2041 ( 1475 PWs) bands (ev): -10.9461 -10.9461 -0.0793 -0.0793 0.7626 0.7626 0.8165 0.8165 4.0989 4.0989 4.3493 4.3493 4.9782 4.9782 5.0838 5.0838 5.1529 5.1529 8.2642 8.2642 10.5462 10.5462 13.6211 13.6212 13.6815 13.6816 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 0.2887 0.3572 ( 1474 PWs) bands (ev): -10.8336 -10.8326 -0.3654 -0.3588 0.6800 0.6830 0.7822 0.7849 4.0706 4.1044 4.3533 4.3772 4.6517 4.7146 4.8557 4.9223 5.0176 5.0789 8.9680 8.9696 10.3839 10.3892 13.0062 13.0215 14.0698 14.0724 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 0.2887-0.7144 ( 1478 PWs) bands (ev): -10.7449 -10.7429 -0.4897 -0.4732 0.4384 0.4454 0.7947 0.7971 4.0428 4.1681 4.3139 4.3368 4.4548 4.4752 4.7600 4.8497 4.9642 4.9685 9.4968 9.5039 10.7067 10.7245 12.8062 12.8463 13.9611 13.9637 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 0.2887-0.5613 ( 1490 PWs) bands (ev): -10.7356 -10.7332 -0.4147 -0.3838 0.2254 0.2476 0.8342 0.8410 4.0199 4.1698 4.2695 4.3643 4.4586 4.4884 4.6864 4.7984 4.9980 5.0710 9.6919 9.7085 10.9988 11.0222 12.6602 12.7103 13.6853 13.6871 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 0.2887-0.4082 ( 1478 PWs) bands (ev): -10.8114 -10.8094 -0.3292 -0.3035 0.3573 0.3786 0.8753 0.8847 4.1291 4.1526 4.3388 4.3402 4.5217 4.6226 4.7672 4.7752 5.1867 5.2586 9.3166 9.3318 11.4395 11.4563 11.9169 11.9522 13.3661 13.3674 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 0.2887-0.2552 ( 1478 PWs) bands (ev): -10.9243 -10.9234 -0.2290 -0.2193 0.6926 0.7034 0.8913 0.9006 4.1662 4.2040 4.2865 4.3497 4.7345 4.7434 5.0280 5.0598 5.3508 5.4032 8.3403 8.3429 11.4849 11.4980 12.3969 12.4110 12.9314 12.9317 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 0.4330-0.1531 ( 1471 PWs) bands (ev): -10.8660 -10.8660 -0.5555 -0.5555 0.8473 0.8473 0.8903 0.8983 4.2196 4.2196 4.2816 4.3726 4.5682 4.5682 5.0973 5.1873 5.2649 5.2649 8.2514 8.2514 11.8355 11.8355 12.6994 12.6994 12.7551 12.7554 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 0.4330 0.0000 ( 1476 PWs) bands (ev): -10.8772 -10.8762 -0.3879 -0.3810 0.7561 0.7598 0.8351 0.8409 4.1542 4.1925 4.3056 4.3629 4.6266 4.6355 5.0344 5.1016 5.2056 5.2484 8.5445 8.5469 11.3103 11.3132 12.5460 12.5545 13.1331 13.1349 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 0.4330 0.1531 ( 1474 PWs) bands (ev): -10.8336 -10.8326 -0.3654 -0.3588 0.6800 0.6830 0.7822 0.7849 4.0706 4.1044 4.3533 4.3772 4.6517 4.7146 4.8557 4.9223 5.0176 5.0789 8.9680 8.9696 10.3839 10.3892 13.0062 13.0215 14.0699 14.0724 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 0.4330 0.3062 ( 1479 PWs) bands (ev): -10.7592 -10.7592 -0.5464 -0.5464 0.7095 0.7095 0.7686 0.7686 4.0526 4.0526 4.3911 4.3911 4.6158 4.6158 4.7712 4.7712 4.8280 4.8280 9.0396 9.0396 9.9919 9.9919 13.6968 13.6968 15.0874 15.0891 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 0.4330-0.7655 ( 1483 PWs) bands (ev): -10.6994 -10.6979 -0.6050 -0.5962 0.5686 0.5704 0.7453 0.7463 4.0425 4.1123 4.2966 4.3535 4.4759 4.4817 4.5951 4.7104 4.8076 4.8239 9.3381 9.3441 10.0989 10.1109 13.6686 13.6879 15.2836 15.2845 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 0.4330-0.6124 ( 1480 PWs) bands (ev): -10.6898 -10.6873 -0.4278 -0.3997 0.2002 0.2174 0.7797 0.7844 3.9620 4.1187 4.2645 4.3639 4.4137 4.4936 4.5555 4.8006 4.8153 4.9082 9.7688 9.7726 10.5160 10.5419 13.4624 13.5100 14.5979 14.5991 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 0.4330-0.4593 ( 1490 PWs) bands (ev): -10.7356 -10.7332 -0.4147 -0.3838 0.2254 0.2476 0.8342 0.8410 4.0199 4.1698 4.2695 4.3643 4.4586 4.4884 4.6864 4.7984 4.9980 5.0710 9.6919 9.7085 10.9988 11.0222 12.6602 12.7103 13.6853 13.6871 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 0.4330-0.3062 ( 1485 PWs) bands (ev): -10.8084 -10.8070 -0.5868 -0.5762 0.6585 0.6660 0.8737 0.8803 4.1555 4.1980 4.3410 4.3675 4.4585 4.5310 4.9368 4.9419 5.1677 5.2099 8.8046 8.8098 11.7041 11.7190 12.4590 12.4812 12.9549 12.9574 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 = 0.0000-0.5774 0.2041 ( 1476 PWs) bands (ev): -10.8049 -10.8049 -0.7558 -0.7558 0.8464 0.8464 0.8934 0.8934 4.2040 4.2040 4.3680 4.3680 4.4761 4.4761 5.0452 5.0452 5.1834 5.1834 8.3836 8.3836 12.1870 12.1870 12.6422 12.6422 12.6894 12.6894 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 = 0.0000-0.5774 0.3572 ( 1476 PWs) bands (ev): -10.7881 -10.7867 -0.6518 -0.6424 0.6902 0.6938 0.8508 0.8519 4.1317 4.2204 4.3510 4.3558 4.4387 4.4902 4.9365 4.9847 5.1097 5.1113 8.8369 8.8418 11.6084 11.6265 12.6563 12.6841 13.0106 13.0131 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 = 0.0000-0.5774 0.5103 ( 1478 PWs) bands (ev): -10.7449 -10.7429 -0.4897 -0.4732 0.4384 0.4454 0.7947 0.7971 4.0428 4.1681 4.3139 4.3368 4.4548 4.4752 4.7600 4.8497 4.9642 4.9685 9.4969 9.5039 10.7067 10.7245 12.8062 12.8463 13.9611 13.9637 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 = 0.0000-0.5774 0.6634 ( 1483 PWs) bands (ev): -10.6994 -10.6979 -0.6050 -0.5962 0.5686 0.5704 0.7453 0.7463 4.0425 4.1123 4.2966 4.3535 4.4759 4.4817 4.5951 4.7104 4.8076 4.8239 9.3381 9.3441 10.0989 10.1109 13.6686 13.6879 15.2836 15.2845 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 = 0.0000-0.5774-0.4082 ( 1476 PWs) bands (ev): -10.6793 -10.6793 -0.7111 -0.7111 0.6885 0.6885 0.7495 0.7495 4.1175 4.1175 4.3113 4.3113 4.4680 4.4680 4.6301 4.6301 4.7056 4.7056 9.0651 9.0651 9.9307 9.9307 14.1040 14.1040 16.1930 16.1935 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 = 0.1250 0.2165-0.1531 ( 1467 PWs) bands (ev): -11.0173 -11.0169 0.0937 0.0975 0.7983 0.8041 0.8459 0.8549 4.1583 4.1764 4.2952 4.3322 4.9730 5.0136 5.2138 5.2816 5.3643 5.3955 7.7478 7.7491 11.1900 11.1929 12.7823 12.7908 13.0198 13.0202 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 = 0.1250 0.2165-0.0000 ( 1464 PWs) bands (ev): -11.0621 -11.0617 0.2449 0.2513 0.7792 0.7893 0.8909 0.8994 4.1841 4.2297 4.2543 4.3182 5.0735 5.1022 5.2424 5.2788 5.5109 5.5509 7.3980 7.3994 11.5534 11.5659 12.5766 12.5989 12.6712 12.6745 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 = 0.1250 0.2165 0.3062 ( 1476 PWs) bands (ev): -10.9067 -10.9057 -0.1937 -0.1834 0.6510 0.6626 0.8448 0.8541 4.1206 4.1543 4.3200 4.3586 4.7688 4.8194 4.9308 4.9549 5.2398 5.3117 8.6003 8.6024 10.9324 10.9394 12.5067 12.5176 13.5130 13.5292 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 = 0.1250 0.2165-0.7655 ( 1483 PWs) bands (ev): -10.7919 -10.7901 -0.4242 -0.4065 0.4705 0.4837 0.8235 0.8321 4.1097 4.1607 4.3159 4.3602 4.4787 4.5656 4.7797 4.8407 5.0779 5.1751 9.3458 9.3566 11.1052 11.1171 12.1488 12.1783 13.7300 13.7462 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 = 0.1250 0.2165-0.6124 ( 1494 PWs) bands (ev): -10.7431 -10.7408 -0.5091 -0.4883 0.3906 0.4035 0.8092 0.8163 4.0512 4.1887 4.2914 4.3486 4.4341 4.4616 4.7465 4.8620 4.9650 5.0863 9.5522 9.5663 11.1445 11.1588 12.4302 12.4619 13.7118 13.7345 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 = 0.1250 0.3608-0.2041 ( 1476 PWs) bands (ev): -10.8772 -10.8762 -0.3879 -0.3810 0.7561 0.7598 0.8351 0.8409 4.1542 4.1925 4.3056 4.3629 4.6266 4.6355 5.0344 5.1016 5.2056 5.2484 8.5445 8.5469 11.3103 11.3132 12.5460 12.5545 13.1331 13.1349 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 = 0.1250 0.3608-0.0510 ( 1478 PWs) bands (ev): -10.9243 -10.9234 -0.2290 -0.2193 0.6926 0.7034 0.8913 0.9006 4.1662 4.2040 4.2865 4.3497 4.7345 4.7434 5.0280 5.0598 5.3508 5.4032 8.3403 8.3429 11.4849 11.4980 12.3969 12.4110 12.9314 12.9317 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 = 0.1250 0.3608 0.1021 ( 1476 PWs) bands (ev): -10.9067 -10.9057 -0.1937 -0.1834 0.6510 0.6626 0.8448 0.8541 4.1206 4.1543 4.3200 4.3586 4.7688 4.8194 4.9308 4.9549 5.2398 5.3117 8.6003 8.6024 10.9324 10.9394 12.5067 12.5176 13.5130 13.5292 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 = 0.1250 0.3608 0.2552 ( 1474 PWs) bands (ev): -10.8336 -10.8326 -0.3654 -0.3588 0.6800 0.6830 0.7822 0.7849 4.0706 4.1044 4.3533 4.3772 4.6517 4.7146 4.8557 4.9223 5.0176 5.0789 8.9680 8.9696 10.3839 10.3892 13.0062 13.0215 14.0699 14.0724 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 = 0.1250 0.3608-0.8165 ( 1485 PWs) bands (ev): -10.7468 -10.7451 -0.4757 -0.4625 0.5224 0.5315 0.7404 0.7486 4.0698 4.1026 4.2903 4.3875 4.4760 4.5598 4.6609 4.7480 4.9015 5.0263 9.5480 9.5517 10.3085 10.3207 12.7900 12.8206 14.7662 14.8064 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 = 0.1250 0.3608-0.6634 ( 1483 PWs) bands (ev): -10.6980 -10.6954 -0.3902 -0.3599 0.2180 0.2392 0.7226 0.7309 4.0000 4.1178 4.2356 4.3378 4.3906 4.4777 4.6033 4.7293 4.8633 5.0056 10.0625 10.0745 10.5898 10.6108 12.7448 12.7913 14.1897 14.2327 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 = 0.1250 0.3608-0.5103 ( 1482 PWs) bands (ev): -10.7171 -10.7145 -0.3078 -0.2596 0.1023 0.1421 0.7683 0.7773 4.0124 4.1328 4.2519 4.3263 4.4229 4.5366 4.5931 4.7283 4.9403 5.0715 10.1076 10.1349 10.8607 10.8736 12.2292 12.2735 14.1753 14.2155 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 = 0.1250 0.3608-0.3572 ( 1483 PWs) bands (ev): -10.7919 -10.7901 -0.4242 -0.4065 0.4705 0.4837 0.8235 0.8321 4.1097 4.1607 4.3159 4.3602 4.4787 4.5656 4.7797 4.8407 5.0779 5.1751 9.3458 9.3566 11.1052 11.1171 12.1488 12.1783 13.7300 13.7462 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 = 0.1250-0.6495 0.1531 ( 1476 PWs) bands (ev): -10.7881 -10.7867 -0.6518 -0.6424 0.6902 0.6938 0.8508 0.8519 4.1317 4.2204 4.3510 4.3558 4.4387 4.4902 4.9365 4.9847 5.1097 5.1113 8.8369 8.8418 11.6084 11.6265 12.6563 12.6841 13.0106 13.0131 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 = 0.1250-0.6495 0.3062 ( 1485 PWs) bands (ev): -10.8084 -10.8070 -0.5868 -0.5762 0.6585 0.6660 0.8737 0.8803 4.1555 4.1980 4.3410 4.3675 4.4585 4.5310 4.9368 4.9419 5.1677 5.2099 8.8046 8.8098 11.7041 11.7190 12.4590 12.4812 12.9549 12.9574 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 = 0.1250-0.6495 0.4593 ( 1483 PWs) bands (ev): -10.7919 -10.7901 -0.4242 -0.4065 0.4705 0.4837 0.8235 0.8321 4.1097 4.1607 4.3159 4.3602 4.4787 4.5656 4.7797 4.8407 5.0779 5.1751 9.3458 9.3566 11.1052 11.1171 12.1488 12.1783 13.7300 13.7462 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 = 0.1250-0.6495 0.6124 ( 1485 PWs) bands (ev): -10.7468 -10.7451 -0.4757 -0.4625 0.5224 0.5315 0.7404 0.7486 4.0698 4.1026 4.2903 4.3875 4.4760 4.5598 4.6609 4.7480 4.9015 5.0263 9.5480 9.5517 10.3085 10.3207 12.7900 12.8206 14.7662 14.8064 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 = 0.1250-0.6495-0.4593 ( 1483 PWs) bands (ev): -10.6994 -10.6979 -0.6050 -0.5962 0.5686 0.5704 0.7453 0.7463 4.0425 4.1123 4.2966 4.3535 4.4759 4.4817 4.5951 4.7104 4.8076 4.8239 9.3381 9.3441 10.0989 10.1109 13.6686 13.6879 15.2836 15.2845 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 = 0.1250-0.6495-0.3062 ( 1490 PWs) bands (ev): -10.6792 -10.6772 -0.5572 -0.5430 0.4689 0.4762 0.6826 0.6902 4.0621 4.0697 4.2274 4.3526 4.3864 4.4634 4.5870 4.6454 4.7867 4.9056 9.6535 9.6634 10.1997 10.2191 13.7295 13.7506 14.4467 14.4880 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 = 0.1250-0.6495-0.1531 ( 1483 PWs) bands (ev): -10.6980 -10.6954 -0.3902 -0.3599 0.2180 0.2392 0.7226 0.7309 4.0000 4.1178 4.2356 4.3378 4.3906 4.4777 4.6033 4.7293 4.8633 5.0056 10.0625 10.0745 10.5898 10.6108 12.7448 12.7913 14.1897 14.2327 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 = 0.1250-0.6495 0.0000 ( 1494 PWs) bands (ev): -10.7431 -10.7408 -0.5091 -0.4883 0.3906 0.4035 0.8092 0.8163 4.0512 4.1887 4.2914 4.3486 4.4341 4.4616 4.7465 4.8620 4.9650 5.0863 9.5522 9.5663 11.1445 11.1588 12.4302 12.4619 13.7118 13.7345 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 = 0.2500-0.7217 0.1021 ( 1478 PWs) bands (ev): -10.7449 -10.7429 -0.4897 -0.4732 0.4384 0.4454 0.7947 0.7971 4.0428 4.1681 4.3139 4.3368 4.4548 4.4752 4.7600 4.8497 4.9642 4.9685 9.4969 9.5039 10.7067 10.7245 12.8062 12.8463 13.9611 13.9637 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 = 0.2500-0.7217 0.2552 ( 1483 PWs) bands (ev): -10.7919 -10.7901 -0.4242 -0.4065 0.4705 0.4837 0.8235 0.8321 4.1097 4.1607 4.3159 4.3602 4.4787 4.5656 4.7797 4.8407 5.0779 5.1751 9.3458 9.3566 11.1052 11.1171 12.1488 12.1783 13.7300 13.7462 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 = 0.2500-0.7217 0.4082 ( 1478 PWs) bands (ev): -10.8114 -10.8094 -0.3292 -0.3035 0.3573 0.3786 0.8753 0.8847 4.1291 4.1526 4.3388 4.3402 4.5217 4.6226 4.7672 4.7752 5.1867 5.2586 9.3166 9.3318 11.4395 11.4563 11.9169 11.9522 13.3661 13.3674 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 = 0.2500-0.7217-0.3572 ( 1483 PWs) bands (ev): -10.6980 -10.6954 -0.3902 -0.3599 0.2180 0.2392 0.7226 0.7309 4.0000 4.1178 4.2356 4.3378 4.3906 4.4777 4.6033 4.7293 4.8633 5.0056 10.0625 10.0745 10.5898 10.6108 12.7448 12.7913 14.1897 14.2327 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 = 0.2500-0.7217-0.2041 ( 1480 PWs) bands (ev): -10.6785 -10.6756 -0.2655 -0.2062 0.0576 0.1085 0.6426 0.6534 4.0179 4.0301 4.2265 4.2940 4.3450 4.4689 4.6061 4.6389 4.8665 5.0150 10.5247 10.5652 10.6190 10.6242 12.8256 12.8884 13.3148 13.3559 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 = 0.2500-0.5774 0.0510 ( 1490 PWs) bands (ev): -10.7356 -10.7332 -0.4147 -0.3838 0.2254 0.2476 0.8342 0.8410 4.0199 4.1698 4.2695 4.3643 4.4586 4.4884 4.6864 4.7984 4.9980 5.0710 9.6919 9.7085 10.9988 11.0222 12.6602 12.7103 13.6853 13.6871 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 = 0.2500-0.5774 0.2041 ( 1494 PWs) bands (ev): -10.7431 -10.7408 -0.5091 -0.4883 0.3906 0.4035 0.8092 0.8163 4.0512 4.1887 4.2914 4.3486 4.4341 4.4616 4.7465 4.8620 4.9650 5.0863 9.5522 9.5663 11.1445 11.1588 12.4302 12.4619 13.7118 13.7345 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 = 0.2500-0.5774 0.5103 ( 1482 PWs) bands (ev): -10.7171 -10.7145 -0.3078 -0.2596 0.1023 0.1421 0.7683 0.7773 4.0124 4.1328 4.2519 4.3263 4.4229 4.5366 4.5931 4.7283 4.9403 5.0715 10.1076 10.1349 10.8607 10.8736 12.2292 12.2735 14.1753 14.2155 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 = 0.2500-0.5774-0.5613 ( 1483 PWs) bands (ev): -10.6980 -10.6954 -0.3902 -0.3599 0.2180 0.2392 0.7226 0.7309 4.0000 4.1178 4.2356 4.3378 4.3906 4.4777 4.6033 4.7293 4.8633 5.0056 10.0625 10.0745 10.5898 10.6108 12.7448 12.7913 14.1897 14.2327 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 = 0.2500-0.5774-0.4082 ( 1480 PWs) bands (ev): -10.6898 -10.6873 -0.4278 -0.3997 0.2002 0.2174 0.7797 0.7844 3.9620 4.1187 4.2645 4.3639 4.4137 4.4936 4.5555 4.8006 4.8153 4.9082 9.7688 9.7726 10.5160 10.5419 13.4624 13.5100 14.5979 14.5991 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 5.8578 ev ! total energy = -157.39404547 Ry Harris-Foulkes estimate = -157.39404545 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.84860095 Ry hartree contribution = 50.86681651 Ry xc contribution = -55.55401623 Ry ewald contribution = -86.85824479 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CuCl.save init_run : 3.17s CPU 15.20s WALL ( 1 calls) electrons : 30.90s CPU 33.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.98s WALL ( 1 calls) potinit : 0.26s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 25.59s CPU 25.92s WALL ( 9 calls) sum_band : 4.11s CPU 4.47s WALL ( 9 calls) v_of_rho : 0.19s CPU 0.88s WALL ( 9 calls) v_h : 0.01s CPU 0.02s WALL ( 9 calls) v_xc : 0.18s CPU 0.48s WALL ( 9 calls) newd : 1.01s CPU 1.17s WALL ( 9 calls) mix_rho : 0.22s CPU 1.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 1235 calls) cegterg : 24.16s CPU 24.19s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.60s WALL ( 585 calls) addusdens : 0.23s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 14.63s CPU 15.88s WALL ( 1894 calls) s_psi : 1.48s CPU 1.61s WALL ( 1894 calls) g_psi : 0.02s CPU 0.05s WALL ( 1244 calls) cdiaghg : 4.28s CPU 4.18s WALL ( 1764 calls) cegterg:over : 1.95s CPU 1.57s WALL ( 1244 calls) cegterg:upda : 0.06s CPU 0.17s WALL ( 1244 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 11.91s CPU 12.57s WALL ( 1894 calls) h_psi:vnl : 2.70s CPU 3.28s WALL ( 1894 calls) add_vuspsi : 0.61s CPU 1.08s WALL ( 1894 calls) General routines calbec : 2.93s CPU 2.68s WALL ( 2479 calls) fft : 0.44s CPU 1.56s WALL ( 273 calls) ffts : 0.03s CPU 0.27s WALL ( 72 calls) fftw : 13.69s CPU 14.26s WALL ( 180292 calls) interpolate : 0.05s CPU 0.31s WALL ( 72 calls) Parallel routines fft_scatter : 11.45s CPU 12.00s WALL ( 180637 calls) PWSCF : 0m44.79s CPU 1m21.20s WALL This run was terminated on: 21:11:15 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=