Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 19 5 978 659 103 Max 25 20 6 983 675 114 Sum 889 685 199 35303 24113 3887 bravais-lattice index = 14 lattice parameter (alat) = 7.3888 a.u. unit-cell volume = 573.6086 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.388829 celldm(2)= 1.000000 celldm(3)= 1.641944 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.641944 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609034 ) PseudoPot. # 1 for Cl read from file: /users/gautes/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: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8209719 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8209719 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8209719 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8209719 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8209719 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8209719 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1522586), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3045171), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1522586), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3045171), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1522586), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3045171), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1522586), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3045171), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1522586), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3045171), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1522586), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3045171), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1522586), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3045171), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1522586), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3045171), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1522586), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3045171), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1522586), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3045171), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 35303 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 24113 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 186, 44) NL pseudopotentials 0.19 Mb ( 93, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 980) G-vector shells 0.00 Mb ( 469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 186, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 35.99953, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 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 = 3.32E-04, avg # of iterations = 3.1 total cpu time spent up to now is 9.5 secs total energy = -314.73772423 Ry Harris-Foulkes estimate = -314.80492467 Ry estimated scf accuracy < 0.09620699 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.8 secs total energy = -314.69979347 Ry Harris-Foulkes estimate = -314.85720056 Ry estimated scf accuracy < 0.43556881 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.0 secs total energy = -314.78422586 Ry Harris-Foulkes estimate = -314.78747689 Ry estimated scf accuracy < 0.01010535 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 2.2 total cpu time spent up to now is 18.7 secs total energy = -314.78546831 Ry Harris-Foulkes estimate = -314.78564885 Ry estimated scf accuracy < 0.00067354 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 3.8 total cpu time spent up to now is 22.2 secs total energy = -314.78558973 Ry Harris-Foulkes estimate = -314.78559439 Ry estimated scf accuracy < 0.00000970 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 2.9 total cpu time spent up to now is 25.6 secs total energy = -314.78559454 Ry Harris-Foulkes estimate = -314.78559492 Ry estimated scf accuracy < 0.00000135 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 28.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3009 PWs) bands (ev): -11.3405 -11.3405 -10.9777 -10.9777 -0.7911 -0.7911 0.5893 0.5893 0.6349 0.6349 0.6387 0.6387 0.6911 0.6911 0.8612 0.8612 4.0042 4.0042 4.0114 4.0114 4.0668 4.0668 4.2422 4.2422 4.3503 4.3503 4.9279 4.9279 5.0807 5.0807 5.2031 5.2031 5.3930 5.3930 5.4694 5.4694 5.8386 5.8386 7.9122 7.9122 11.8858 11.8858 11.9377 11.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1523 ( 2978 PWs) bands (ev): -11.2900 -11.2900 -11.0337 -11.0337 -0.5998 -0.5998 0.5270 0.5270 0.5964 0.5964 0.6417 0.6417 0.6475 0.6475 0.6815 0.6815 4.0290 4.0290 4.0479 4.0479 4.0879 4.0879 4.2116 4.2116 4.4421 4.4421 4.9762 4.9762 4.9930 4.9930 5.1271 5.1271 5.3222 5.3222 5.4032 5.4032 6.4627 6.4627 7.8555 7.8555 11.4544 11.4544 11.6330 11.6331 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 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 0.0000-0.3045 ( 2990 PWs) bands (ev): -11.1646 -11.1646 -11.1646 -11.1646 -0.0878 -0.0878 -0.0878 -0.0878 0.6157 0.6157 0.6157 0.6157 0.6601 0.6601 0.6601 0.6601 4.0763 4.0763 4.0763 4.0763 4.1324 4.1324 4.1324 4.1324 4.6907 4.6907 4.6907 4.6907 5.1547 5.1547 5.1547 5.1547 5.2559 5.2559 5.2559 5.2559 7.4126 7.4126 7.4126 7.4126 11.0882 11.0882 11.0882 11.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3012 PWs) bands (ev): -11.2939 -11.2939 -10.9542 -10.9529 -0.7046 -0.6940 0.3838 0.3903 0.4544 0.4572 0.5899 0.5917 0.6786 0.6847 0.8571 0.8650 3.9381 3.9546 3.9781 4.0182 4.0654 4.1156 4.2281 4.2387 4.3067 4.3776 4.7793 4.7864 4.9516 4.9550 5.1060 5.1341 5.1920 5.1977 5.3629 5.3797 6.4257 6.4281 8.3640 8.3693 11.3765 11.3818 11.8413 11.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1523 ( 2996 PWs) bands (ev): -11.2464 -11.2462 -11.0063 -11.0052 -0.5527 -0.5430 0.2754 0.2802 0.4552 0.4614 0.6016 0.6020 0.6587 0.6646 0.7263 0.7325 3.9870 3.9910 4.0154 4.0437 4.1034 4.1155 4.2055 4.2058 4.4109 4.4413 4.8313 4.8448 4.9359 4.9556 5.0086 5.0197 5.1708 5.1759 5.2944 5.3157 6.8943 6.8946 8.3064 8.3111 11.1239 11.1243 11.4051 11.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3045 ( 3004 PWs) bands (ev): -11.1286 -11.1286 -11.1280 -11.1280 -0.1526 -0.1526 -0.1451 -0.1451 0.5518 0.5518 0.5596 0.5596 0.6386 0.6386 0.6401 0.6401 4.0535 4.0535 4.0656 4.0656 4.1261 4.1261 4.1361 4.1361 4.6722 4.6722 4.6955 4.6955 4.9819 4.9819 5.0059 5.0059 5.1433 5.1433 5.1607 5.1607 7.8160 7.8160 7.8170 7.8170 10.8578 10.8578 10.8609 10.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3020 PWs) bands (ev): -11.1739 -11.1738 -10.8998 -10.8976 -0.4965 -0.4634 -0.0974 -0.0886 0.0394 0.0546 0.5458 0.5468 0.6891 0.6946 0.8367 0.8469 3.8252 3.8761 3.9686 4.0126 4.0732 4.1438 4.1615 4.2324 4.2975 4.3784 4.5025 4.5403 4.7218 4.7258 4.8197 4.8614 4.9877 5.1098 5.1817 5.2078 7.4171 7.4232 9.1038 9.1161 10.5535 10.5665 11.5495 11.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1523 ( 3026 PWs) bands (ev): -11.1348 -11.1346 -10.9410 -10.9393 -0.5200 -0.5011 -0.1863 -0.1830 0.2024 0.2158 0.5653 0.5676 0.6648 0.6696 0.7661 0.7742 3.8911 3.9340 4.0025 4.0457 4.1209 4.1324 4.1940 4.1941 4.3360 4.4015 4.5478 4.5958 4.7153 4.7557 4.8161 4.8428 4.9520 5.0292 5.1157 5.1423 7.6890 7.6916 9.0512 9.0635 10.4631 10.4717 11.0181 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3045 ( 3008 PWs) bands (ev): -11.0390 -11.0390 -11.0381 -11.0381 -0.4154 -0.4154 -0.4071 -0.4071 0.5247 0.5247 0.5317 0.5317 0.6229 0.6229 0.6267 0.6267 4.0157 4.0157 4.0346 4.0346 4.1156 4.1156 4.1574 4.1574 4.5796 4.5796 4.5810 4.5810 4.7479 4.7479 4.7617 4.7617 4.9534 4.9534 4.9839 4.9839 8.4617 8.4617 8.4646 8.4646 10.5199 10.5199 10.5263 10.5263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3028 PWs) bands (ev): -11.0363 -11.0359 -10.8564 -10.8544 -0.6431 -0.6324 -0.3739 -0.3575 -0.0202 0.0001 0.5130 0.5143 0.6868 0.6875 0.7564 0.7674 3.7804 3.8486 3.9959 4.0009 4.0704 4.1028 4.1512 4.1938 4.3089 4.3179 4.3688 4.4254 4.4387 4.5276 4.5463 4.5857 4.8431 4.9571 5.0021 5.0243 8.2722 8.2762 9.3065 9.3087 10.1810 10.2032 11.0499 11.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1523 ( 3022 PWs) bands (ev): -11.0096 -11.0095 -10.8825 -10.8809 -0.7391 -0.7312 -0.5423 -0.5372 0.2596 0.2660 0.5384 0.5406 0.6612 0.6631 0.7611 0.7682 3.8501 3.9192 4.0362 4.0484 4.1062 4.1281 4.1812 4.1826 4.2533 4.3203 4.3861 4.4397 4.4650 4.5373 4.6164 4.6490 4.8011 4.8974 4.9490 4.9680 8.2617 8.2638 9.2486 9.2544 10.2492 10.2626 10.7740 10.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3045 ( 3030 PWs) bands (ev): -10.9458 -10.9458 -10.9451 -10.9451 -0.7388 -0.7388 -0.7344 -0.7344 0.5785 0.5785 0.5813 0.5813 0.6341 0.6341 0.6373 0.6373 3.9826 3.9826 4.0379 4.0379 4.1284 4.1284 4.1937 4.1937 4.3404 4.3404 4.3865 4.3865 4.6388 4.6388 4.6778 4.6778 4.7909 4.7909 4.8024 4.8024 8.6651 8.6651 8.6665 8.6665 10.4889 10.4889 10.4953 10.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3022 PWs) bands (ev): -10.9661 -10.9661 -10.8484 -10.8484 -0.7994 -0.7994 -0.5074 -0.5074 0.1797 0.1797 0.5030 0.5030 0.6423 0.6423 0.7076 0.7076 3.8454 3.8454 3.9993 3.9993 4.0883 4.0883 4.1388 4.1388 4.2361 4.2361 4.3232 4.3232 4.4334 4.4334 4.4942 4.4942 4.8188 4.8188 4.9393 4.9393 8.5736 8.5736 9.2704 9.2704 10.1422 10.1422 10.9164 10.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1523 ( 3034 PWs) bands (ev): -10.9482 -10.9482 -10.8650 -10.8650 -0.8772 -0.8772 -0.6719 -0.6719 0.3757 0.3757 0.5314 0.5314 0.6549 0.6549 0.7314 0.7314 3.9152 3.9152 4.0592 4.0592 4.0790 4.0790 4.1792 4.1792 4.2511 4.2511 4.2972 4.2972 4.4605 4.4605 4.5561 4.5561 4.7706 4.7706 4.8920 4.8920 8.4175 8.4175 9.1969 9.1969 10.4802 10.4802 10.5017 10.5017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3045 ( 3016 PWs) bands (ev): -10.9059 -10.9059 -10.9059 -10.9059 -0.8741 -0.8741 -0.8741 -0.8741 0.5843 0.5843 0.5843 0.5843 0.6697 0.6697 0.6697 0.6697 4.0162 4.0162 4.0162 4.0162 4.1843 4.1843 4.1843 4.1843 4.2634 4.2634 4.2634 4.2634 4.6091 4.6091 4.6091 4.6091 4.7306 4.7306 4.7306 4.7306 8.6535 8.6535 8.6535 8.6535 10.5144 10.5144 10.5144 10.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3014 PWs) bands (ev): -11.2104 -11.2104 -10.9151 -10.9131 -0.5470 -0.5228 0.0693 0.0694 0.1402 0.1589 0.5590 0.5643 0.6447 0.6494 0.8478 0.8570 3.8712 3.9049 3.9240 4.0304 4.0689 4.1416 4.1859 4.2404 4.2901 4.3833 4.5906 4.5909 4.7563 4.7677 4.8897 4.9364 5.0410 5.1529 5.2289 5.2540 7.1733 7.1779 8.9972 9.0115 11.0049 11.0096 11.2758 11.2788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1523 ( 3016 PWs) bands (ev): -11.1686 -11.1683 -10.9598 -10.9581 -0.5002 -0.4824 -0.0520 -0.0491 0.2732 0.2868 0.5451 0.5480 0.6276 0.6325 0.7761 0.7824 3.9330 3.9550 3.9702 4.0508 4.1153 4.1355 4.1943 4.1990 4.3651 4.4178 4.6346 4.6466 4.7830 4.7886 4.8609 4.8866 4.9997 5.0671 5.1609 5.1874 7.5147 7.5163 8.9411 8.9541 10.7645 10.7728 10.9914 10.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3045 ( 3012 PWs) bands (ev): -11.0657 -11.0657 -11.0647 -11.0647 -0.3150 -0.3150 -0.3045 -0.3045 0.4880 0.4880 0.5180 0.5180 0.6169 0.6169 0.6427 0.6427 4.0310 4.0310 4.0432 4.0432 4.1103 4.1103 4.1515 4.1515 4.6221 4.6221 4.6567 4.6567 4.7530 4.7530 4.8264 4.8264 4.9611 4.9611 5.0532 5.0532 8.3669 8.3669 8.3724 8.3724 10.6035 10.6036 10.6150 10.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3020 PWs) bands (ev): -11.0802 -11.0798 -10.8667 -10.8645 -0.4473 -0.4188 -0.2836 -0.2573 -0.0932 -0.0432 0.4462 0.4516 0.6019 0.6075 0.7928 0.8020 3.7985 3.8487 3.9241 4.0566 4.0802 4.0988 4.1652 4.2077 4.2988 4.3193 4.3942 4.4346 4.4989 4.5381 4.6443 4.6866 4.8704 5.0226 5.0385 5.0780 8.1573 8.1607 9.5386 9.5572 10.4290 10.4446 11.1413 11.1552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1523 ( 3026 PWs) bands (ev): -11.0489 -11.0488 -10.8981 -10.8963 -0.5766 -0.5610 -0.4152 -0.4122 0.2193 0.2328 0.4460 0.4534 0.5748 0.5817 0.8002 0.8063 3.8682 3.9113 3.9803 4.0731 4.1233 4.1416 4.1696 4.1865 4.2781 4.3341 4.4359 4.4549 4.5422 4.5591 4.6582 4.6886 4.8306 4.9687 4.9799 5.0199 8.2845 8.2868 9.4713 9.4899 10.3660 10.3783 10.8954 10.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3045 ( 3026 PWs) bands (ev): -10.9739 -10.9739 -10.9727 -10.9727 -0.5890 -0.5890 -0.5772 -0.5772 0.4270 0.4270 0.4588 0.4588 0.6621 0.6621 0.6885 0.6885 3.9858 3.9858 4.0438 4.0438 4.1035 4.1035 4.1836 4.1836 4.4091 4.4091 4.4751 4.4751 4.6204 4.6204 4.6625 4.6625 4.8002 4.8002 4.9044 4.9044 8.8521 8.8521 8.8630 8.8631 10.5282 10.5282 10.5455 10.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3020 PWs) bands (ev): -10.9684 -10.9678 -10.8479 -10.8465 -0.6798 -0.6763 -0.4309 -0.4230 0.1447 0.1638 0.3578 0.3715 0.5527 0.5676 0.6705 0.6883 3.8030 3.8570 3.9262 4.0065 4.0495 4.1140 4.1394 4.1469 4.2087 4.2341 4.3159 4.3447 4.4010 4.4903 4.5319 4.5578 4.7180 4.8202 4.8995 4.9694 8.7910 8.7946 9.6182 9.6262 10.1888 10.1995 11.0071 11.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1523 ( 3032 PWs) bands (ev): -10.9499 -10.9496 -10.8648 -10.8637 -0.7691 -0.7657 -0.5960 -0.5931 0.2667 0.2784 0.4569 0.4686 0.5310 0.5335 0.7662 0.7705 3.8652 3.9214 3.9756 4.0336 4.1131 4.1233 4.1615 4.1754 4.2138 4.2565 4.2956 4.3369 4.4324 4.4839 4.5635 4.6020 4.6846 4.7770 4.8640 4.9234 8.6812 8.6838 9.5396 9.5480 10.3917 10.4052 10.7347 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3045 ( 3026 PWs) bands (ev): -10.9070 -10.9070 -10.9057 -10.9057 -0.7894 -0.7894 -0.7767 -0.7767 0.3754 0.3754 0.4023 0.4023 0.7300 0.7300 0.7506 0.7506 3.9424 3.9424 4.0625 4.0625 4.1275 4.1275 4.2021 4.2021 4.2592 4.2592 4.3177 4.3177 4.5271 4.5271 4.6024 4.6024 4.7003 4.7003 4.7984 4.7984 8.9425 8.9425 8.9544 8.9544 10.6193 10.6193 10.6352 10.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3032 PWs) bands (ev): -10.9705 -10.9696 -10.8470 -10.8450 -0.4629 -0.4550 -0.4044 -0.3753 0.1108 0.1467 0.1953 0.1990 0.4145 0.4243 0.6823 0.6882 3.7952 3.7995 3.9370 3.9724 4.0556 4.1042 4.1325 4.1465 4.2194 4.2393 4.3084 4.3498 4.3749 4.5196 4.5678 4.5758 4.7007 4.8555 4.8743 4.9140 9.0491 9.0556 9.8411 9.8675 10.4215 10.4283 11.1057 11.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1523 ( 3028 PWs) bands (ev): -10.9515 -10.9511 -10.8643 -10.8627 -0.5862 -0.5730 -0.5495 -0.5457 0.1504 0.1566 0.2908 0.2949 0.5006 0.5043 0.7804 0.7851 3.8433 3.8653 3.9773 4.0309 4.1019 4.1279 4.1634 4.1696 4.2015 4.2703 4.3020 4.3254 4.4344 4.5108 4.5501 4.5794 4.6864 4.8222 4.8557 4.8790 9.0375 9.0409 9.7111 9.7300 10.6205 10.6207 10.9726 10.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3045 ( 3036 PWs) bands (ev): -10.9077 -10.9077 -10.9059 -10.9059 -0.6787 -0.6787 -0.6556 -0.6556 0.1989 0.1989 0.2327 0.2327 0.7541 0.7541 0.7736 0.7736 3.9026 3.9026 4.0666 4.0666 4.1215 4.1215 4.1820 4.1820 4.2710 4.2710 4.3569 4.3569 4.4860 4.4860 4.5568 4.5568 4.7227 4.7227 4.8126 4.8126 9.2836 9.2836 9.3014 9.3014 10.7535 10.7535 10.7820 10.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3026 PWs) bands (ev): -10.9062 -10.9054 -10.8564 -10.8553 -0.4863 -0.4825 -0.3351 -0.3335 -0.0288 -0.0103 0.2839 0.2949 0.3521 0.3634 0.5554 0.5643 3.7898 3.8178 3.8205 3.9703 4.0316 4.0538 4.0847 4.0972 4.2326 4.2620 4.3105 4.4120 4.4344 4.4706 4.5404 4.5864 4.6383 4.6670 4.8084 4.8114 9.4607 9.4705 9.9290 9.9455 10.1625 10.1657 11.5124 11.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1523 ( 3029 PWs) bands (ev): -10.8978 -10.8972 -10.8625 -10.8617 -0.6036 -0.5987 -0.5060 -0.5058 -0.0314 -0.0245 0.2233 0.2251 0.5904 0.5923 0.7202 0.7211 3.8144 3.8328 3.9131 4.0516 4.0696 4.0802 4.1166 4.1419 4.2417 4.2613 4.3159 4.3911 4.3976 4.4804 4.5340 4.5664 4.6455 4.6694 4.7952 4.7990 9.3510 9.3575 9.8303 9.8444 10.5127 10.5142 11.1107 11.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3045 ( 3046 PWs) bands (ev): -10.8799 -10.8799 -10.8778 -10.8778 -0.6855 -0.6855 -0.6532 -0.6532 0.0635 0.0635 0.1031 0.1031 0.7929 0.7929 0.8099 0.8099 3.8400 3.8400 4.0597 4.0597 4.1016 4.1016 4.1989 4.1989 4.2687 4.2687 4.3323 4.3323 4.4541 4.4541 4.5073 4.5073 4.6844 4.6844 4.7630 4.7630 9.4382 9.4382 9.4566 9.4566 10.9267 10.9267 10.9584 10.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6542 ev ! total energy = -314.78559480 Ry Harris-Foulkes estimate = -314.78559480 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.27243438 Ry hartree contribution = 102.77690645 Ry xc contribution = -111.09049748 Ry ewald contribution = -172.19956938 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CuCl.save init_run : 2.26s CPU 1.23s WALL ( 1 calls) electrons : 47.52s CPU 24.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 0.81s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.35s CPU 20.02s WALL ( 8 calls) sum_band : 7.43s CPU 3.88s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.03s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.03s WALL ( 8 calls) newd : 1.87s CPU 0.97s WALL ( 8 calls) mix_rho : 0.06s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.06s WALL ( 510 calls) cegterg : 36.50s CPU 19.10s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.42s CPU 1.68s WALL ( 240 calls) addusdens : 0.44s CPU 0.26s WALL ( 8 calls) Called by *egterg: h_psi : 19.90s CPU 10.65s WALL ( 967 calls) s_psi : 2.00s CPU 1.07s WALL ( 967 calls) g_psi : 0.06s CPU 0.02s WALL ( 697 calls) cdiaghg : 12.52s CPU 6.39s WALL ( 907 calls) cegterg:over : 1.34s CPU 0.60s WALL ( 697 calls) cegterg:upda : 0.78s CPU 0.44s WALL ( 697 calls) cegterg:last : 0.27s CPU 0.17s WALL ( 240 calls) cdiaghg:chol : 0.66s CPU 0.35s WALL ( 907 calls) cdiaghg:inve : 0.32s CPU 0.16s WALL ( 907 calls) cdiaghg:para : 0.50s CPU 0.33s WALL ( 1814 calls) Called by h_psi: h_psi:vloc : 15.06s CPU 8.21s WALL ( 967 calls) h_psi:vnl : 4.81s CPU 2.41s WALL ( 967 calls) add_vuspsi : 2.94s CPU 1.50s WALL ( 967 calls) General routines calbec : 2.41s CPU 1.18s WALL ( 1207 calls) fft : 0.20s CPU 0.11s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 16.52s CPU 9.06s WALL ( 139348 calls) interpolate : 0.05s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 10.38s CPU 5.59s WALL ( 139654 calls) PWSCF : 52.88s CPU 30.36s WALL This run was terminated on: 15:41:19 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=