Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52: 1 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 36 processors 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 23 18 5 1027 695 111 Max 24 19 6 1042 725 120 Sum 861 673 201 37345 25485 4135 bravais-lattice index = 14 lattice parameter (alat) = 5.9621 a.u. unit-cell volume = 606.0257 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 5.962085 celldm(2)= 1.296989 celldm(3)= 2.204754 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.296989 0.000000 ) a(3) = ( 0.000000 0.000000 2.204754 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.771017 -0.000000 ) b(3) = ( 0.000000 0.000000 0.453565 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops., with 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6484945 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6484945 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6484945 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6484945 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1133913), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 -0.2267826), wk = 0.0039683 k( 4) = ( 0.0000000 0.1101452 -0.0000000), wk = 0.0079365 k( 5) = ( 0.0000000 0.1101452 0.1133913), wk = 0.0158730 k( 6) = ( 0.0000000 0.1101452 -0.2267826), wk = 0.0079365 k( 7) = ( 0.0000000 0.2202905 -0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 0.2202905 0.1133913), wk = 0.0158730 k( 9) = ( 0.0000000 0.2202905 -0.2267826), wk = 0.0079365 k( 10) = ( 0.0000000 0.3304357 -0.0000000), wk = 0.0079365 k( 11) = ( 0.0000000 0.3304357 0.1133913), wk = 0.0158730 k( 12) = ( 0.0000000 0.3304357 -0.2267826), wk = 0.0079365 k( 13) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0079365 k( 14) = ( 0.1111111 -0.0000000 0.1133913), wk = 0.0158730 k( 15) = ( 0.1111111 -0.0000000 -0.2267826), wk = 0.0079365 k( 16) = ( 0.1111111 0.1101452 -0.0000000), wk = 0.0158730 k( 17) = ( 0.1111111 0.1101452 0.1133913), wk = 0.0317460 k( 18) = ( 0.1111111 0.1101452 -0.2267826), wk = 0.0158730 k( 19) = ( 0.1111111 0.2202905 -0.0000000), wk = 0.0158730 k( 20) = ( 0.1111111 0.2202905 0.1133913), wk = 0.0317460 k( 21) = ( 0.1111111 0.2202905 -0.2267826), wk = 0.0158730 k( 22) = ( 0.1111111 0.3304357 -0.0000000), wk = 0.0158730 k( 23) = ( 0.1111111 0.3304357 0.1133913), wk = 0.0317460 k( 24) = ( 0.1111111 0.3304357 -0.2267826), wk = 0.0158730 k( 25) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0079365 k( 26) = ( 0.2222222 -0.0000000 0.1133913), wk = 0.0158730 k( 27) = ( 0.2222222 -0.0000000 -0.2267826), wk = 0.0079365 k( 28) = ( 0.2222222 0.1101452 -0.0000000), wk = 0.0158730 k( 29) = ( 0.2222222 0.1101452 0.1133913), wk = 0.0317460 k( 30) = ( 0.2222222 0.1101452 -0.2267826), wk = 0.0158730 k( 31) = ( 0.2222222 0.2202905 -0.0000000), wk = 0.0158730 k( 32) = ( 0.2222222 0.2202905 0.1133913), wk = 0.0317460 k( 33) = ( 0.2222222 0.2202905 -0.2267826), wk = 0.0158730 k( 34) = ( 0.2222222 0.3304357 -0.0000000), wk = 0.0158730 k( 35) = ( 0.2222222 0.3304357 0.1133913), wk = 0.0317460 k( 36) = ( 0.2222222 0.3304357 -0.2267826), wk = 0.0158730 k( 37) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0079365 k( 38) = ( 0.3333333 -0.0000000 0.1133913), wk = 0.0158730 k( 39) = ( 0.3333333 -0.0000000 -0.2267826), wk = 0.0079365 k( 40) = ( 0.3333333 0.1101452 -0.0000000), wk = 0.0158730 k( 41) = ( 0.3333333 0.1101452 0.1133913), wk = 0.0317460 k( 42) = ( 0.3333333 0.1101452 -0.2267826), wk = 0.0158730 k( 43) = ( 0.3333333 0.2202905 -0.0000000), wk = 0.0158730 k( 44) = ( 0.3333333 0.2202905 0.1133913), wk = 0.0317460 k( 45) = ( 0.3333333 0.2202905 -0.2267826), wk = 0.0158730 k( 46) = ( 0.3333333 0.3304357 -0.0000000), wk = 0.0158730 k( 47) = ( 0.3333333 0.3304357 0.1133913), wk = 0.0317460 k( 48) = ( 0.3333333 0.3304357 -0.2267826), wk = 0.0158730 k( 49) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0079365 k( 50) = ( 0.4444444 -0.0000000 0.1133913), wk = 0.0158730 k( 51) = ( 0.4444444 -0.0000000 -0.2267826), wk = 0.0079365 k( 52) = ( 0.4444444 0.1101452 -0.0000000), wk = 0.0158730 k( 53) = ( 0.4444444 0.1101452 0.1133913), wk = 0.0317460 k( 54) = ( 0.4444444 0.1101452 -0.2267826), wk = 0.0158730 k( 55) = ( 0.4444444 0.2202905 -0.0000000), wk = 0.0158730 k( 56) = ( 0.4444444 0.2202905 0.1133913), wk = 0.0317460 k( 57) = ( 0.4444444 0.2202905 -0.2267826), wk = 0.0158730 k( 58) = ( 0.4444444 0.3304357 -0.0000000), wk = 0.0158730 k( 59) = ( 0.4444444 0.3304357 0.1133913), wk = 0.0317460 k( 60) = ( 0.4444444 0.3304357 -0.2267826), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039683 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0079365 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0079365 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0158730 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0079365 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0158730 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0079365 k( 13) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.1111111 0.0000000 0.2500000), wk = 0.0158730 k( 15) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0079365 k( 16) = ( 0.1111111 0.1428571 0.0000000), wk = 0.0158730 k( 17) = ( 0.1111111 0.1428571 0.2500000), wk = 0.0317460 k( 18) = ( 0.1111111 0.1428571 -0.5000000), wk = 0.0158730 k( 19) = ( 0.1111111 0.2857143 0.0000000), wk = 0.0158730 k( 20) = ( 0.1111111 0.2857143 0.2500000), wk = 0.0317460 k( 21) = ( 0.1111111 0.2857143 -0.5000000), wk = 0.0158730 k( 22) = ( 0.1111111 0.4285714 0.0000000), wk = 0.0158730 k( 23) = ( 0.1111111 0.4285714 0.2500000), wk = 0.0317460 k( 24) = ( 0.1111111 0.4285714 -0.5000000), wk = 0.0158730 k( 25) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0079365 k( 26) = ( 0.2222222 0.0000000 0.2500000), wk = 0.0158730 k( 27) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0079365 k( 28) = ( 0.2222222 0.1428571 0.0000000), wk = 0.0158730 k( 29) = ( 0.2222222 0.1428571 0.2500000), wk = 0.0317460 k( 30) = ( 0.2222222 0.1428571 -0.5000000), wk = 0.0158730 k( 31) = ( 0.2222222 0.2857143 0.0000000), wk = 0.0158730 k( 32) = ( 0.2222222 0.2857143 0.2500000), wk = 0.0317460 k( 33) = ( 0.2222222 0.2857143 -0.5000000), wk = 0.0158730 k( 34) = ( 0.2222222 0.4285714 0.0000000), wk = 0.0158730 k( 35) = ( 0.2222222 0.4285714 0.2500000), wk = 0.0317460 k( 36) = ( 0.2222222 0.4285714 -0.5000000), wk = 0.0158730 k( 37) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0079365 k( 38) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0158730 k( 39) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0079365 k( 40) = ( 0.3333333 0.1428571 0.0000000), wk = 0.0158730 k( 41) = ( 0.3333333 0.1428571 0.2500000), wk = 0.0317460 k( 42) = ( 0.3333333 0.1428571 -0.5000000), wk = 0.0158730 k( 43) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0158730 k( 44) = ( 0.3333333 0.2857143 0.2500000), wk = 0.0317460 k( 45) = ( 0.3333333 0.2857143 -0.5000000), wk = 0.0158730 k( 46) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0158730 k( 47) = ( 0.3333333 0.4285714 0.2500000), wk = 0.0317460 k( 48) = ( 0.3333333 0.4285714 -0.5000000), wk = 0.0158730 k( 49) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0079365 k( 50) = ( 0.4444444 0.0000000 0.2500000), wk = 0.0158730 k( 51) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0079365 k( 52) = ( 0.4444444 0.1428571 0.0000000), wk = 0.0158730 k( 53) = ( 0.4444444 0.1428571 0.2500000), wk = 0.0317460 k( 54) = ( 0.4444444 0.1428571 -0.5000000), wk = 0.0158730 k( 55) = ( 0.4444444 0.2857143 0.0000000), wk = 0.0158730 k( 56) = ( 0.4444444 0.2857143 0.2500000), wk = 0.0317460 k( 57) = ( 0.4444444 0.2857143 -0.5000000), wk = 0.0158730 k( 58) = ( 0.4444444 0.4285714 0.0000000), wk = 0.0158730 k( 59) = ( 0.4444444 0.4285714 0.2500000), wk = 0.0317460 k( 60) = ( 0.4444444 0.4285714 -0.5000000), wk = 0.0158730 Dense grid: 37345 G-vectors FFT dimensions: ( 30, 40, 72) Smooth grid: 25485 G-vectors FFT dimensions: ( 25, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 186, 42) NL pseudopotentials 0.19 Mb ( 93, 136) Each V/rho on FFT grid 0.04 Mb ( 2400) Each G-vector array 0.01 Mb ( 1042) G-vector shells 0.00 Mb ( 533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 186, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.29 Mb ( 2400, 8) Initial potential from superposition of free atoms starting charge 33.99910, renormalised to 34.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.6 total cpu time spent up to now is 13.1 secs total energy = -302.55247299 Ry Harris-Foulkes estimate = -302.59531803 Ry estimated scf accuracy < 0.06443494 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.2 secs total energy = -302.54400658 Ry Harris-Foulkes estimate = -302.61326967 Ry estimated scf accuracy < 0.16521013 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.0 total cpu time spent up to now is 22.6 secs total energy = -302.57312233 Ry Harris-Foulkes estimate = -302.58844830 Ry estimated scf accuracy < 0.04906649 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.4 secs total energy = -302.58057692 Ry Harris-Foulkes estimate = -302.58111171 Ry estimated scf accuracy < 0.00156663 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 30.9 secs total energy = -302.58093990 Ry Harris-Foulkes estimate = -302.58094168 Ry estimated scf accuracy < 0.00001357 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 3.2 total cpu time spent up to now is 35.6 secs total energy = -302.58094561 Ry Harris-Foulkes estimate = -302.58094586 Ry estimated scf accuracy < 0.00000096 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 2.1 total cpu time spent up to now is 39.2 secs total energy = -302.58094582 Ry Harris-Foulkes estimate = -302.58094582 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 2.8 total cpu time spent up to now is 43.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3209 PWs) bands (ev): -5.1654 -5.1654 -4.1528 -4.1528 1.3087 1.3087 3.7460 3.7460 3.8036 3.8036 4.5981 4.5981 4.6555 4.6555 4.7974 4.7974 4.9820 4.9820 5.1133 5.1133 5.4388 5.4388 5.5882 5.5882 5.7009 5.7009 6.1044 6.1044 6.9170 6.9170 8.1729 8.1729 9.4207 9.4207 9.8330 9.8330 10.3849 10.3849 11.2167 11.2167 11.6388 11.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1134 ( 3222 PWs) bands (ev): -5.0511 -5.0511 -4.3351 -4.3351 1.6980 1.6980 3.5160 3.5160 3.7429 3.7429 4.6173 4.6173 4.6454 4.6454 4.7567 4.7567 5.0688 5.0688 5.1590 5.1590 5.4441 5.4441 5.6069 5.6069 5.7575 5.7575 6.1011 6.1011 6.3431 6.3431 7.8045 7.8045 9.8332 9.8332 10.1636 10.1636 10.6600 10.6600 11.0351 11.0351 12.2232 12.2232 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 0.3942 0.3942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2268 ( 3192 PWs) bands (ev): -4.8108 -4.8108 -4.6395 -4.6395 2.3726 2.3726 2.9655 2.9655 3.6940 3.6940 4.5749 4.5749 4.6221 4.6221 4.8196 4.8196 5.0804 5.0804 5.2677 5.2677 5.4608 5.4608 5.6216 5.6216 5.8599 5.8599 5.8859 5.8859 6.1103 6.1103 7.4625 7.4625 10.0571 10.0571 10.4300 10.4300 10.7080 10.7080 11.0333 11.0333 12.3416 12.3416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1101-0.0000 ( 3211 PWs) bands (ev): -5.0599 -5.0599 -4.1230 -4.1230 1.4643 1.4643 3.5921 3.5921 3.7549 3.7549 4.2499 4.2499 4.6230 4.6230 4.8214 4.8214 4.9371 4.9371 5.1693 5.1693 5.3111 5.3111 5.3979 5.3979 5.5796 5.5796 6.0397 6.0397 6.8041 6.8041 7.2443 7.2443 9.8428 9.8428 10.4373 10.4373 10.8825 10.8825 11.2124 11.2124 12.0854 12.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1101 0.1134 ( 3215 PWs) bands (ev): -4.9516 -4.9516 -4.2879 -4.2879 1.7777 1.7777 3.3312 3.3312 3.7638 3.7638 4.3829 4.3829 4.6210 4.6210 4.7860 4.7860 5.0223 5.0223 5.1653 5.1653 5.3225 5.3225 5.3982 5.3982 5.5794 5.5794 6.0335 6.0335 6.2302 6.2302 7.3618 7.3618 9.9480 9.9480 10.4619 10.4619 10.9845 10.9845 11.3378 11.3378 12.3762 12.3762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1101-0.2268 ( 3214 PWs) bands (ev): -4.7236 -4.7236 -4.5698 -4.5698 2.2688 2.2688 2.9215 2.9215 3.7539 3.7539 4.4391 4.4391 4.6212 4.6212 4.8395 4.8395 5.1083 5.1083 5.1588 5.1588 5.3354 5.3354 5.3976 5.3976 5.5812 5.5812 5.9232 5.9232 6.0560 6.0560 7.0379 7.0379 10.1579 10.1579 10.7310 10.7310 11.4128 11.4128 11.6204 11.6204 12.0237 12.0237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2203-0.0000 ( 3205 PWs) bands (ev): -4.7766 -4.7766 -4.0840 -4.0840 1.8769 1.8769 3.0495 3.0495 3.2319 3.2319 3.9715 3.9715 4.6292 4.6292 4.6764 4.6764 4.8755 4.8755 5.2068 5.2068 5.3307 5.3307 5.3961 5.3961 5.5074 5.5074 5.8804 5.8804 6.0339 6.0339 6.3246 6.3246 10.2271 10.2271 10.9832 10.9832 11.3804 11.3804 11.5421 11.5421 14.2156 14.2156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2203 0.1134 ( 3191 PWs) bands (ev): -4.6896 -4.6896 -4.1962 -4.1962 1.8839 1.8839 2.8127 2.8127 3.5531 3.5531 4.1153 4.1153 4.5822 4.5822 4.6663 4.6663 4.8352 4.8352 5.1989 5.1989 5.3252 5.3252 5.4036 5.4036 5.5126 5.5126 5.7890 5.7890 5.9181 5.9181 6.7246 6.7246 9.9164 9.9164 10.4032 10.4032 11.0060 11.0060 12.0132 12.0132 14.1279 14.1279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2203-0.2268 ( 3190 PWs) bands (ev): -4.5079 -4.5079 -4.4027 -4.4027 1.9527 1.9527 2.5382 2.5382 4.0096 4.0096 4.1915 4.1915 4.4912 4.4912 4.6602 4.6602 4.7649 4.7649 5.1922 5.1922 5.3211 5.3211 5.4094 5.4094 5.5090 5.5090 5.8794 5.8794 5.9736 5.9736 6.5762 6.5762 10.1489 10.1489 10.5218 10.5218 10.8019 10.8019 10.8577 10.8577 14.3500 14.3501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3304-0.0000 ( 3184 PWs) bands (ev): -4.4223 -4.4223 -4.1596 -4.1596 2.2074 2.2074 2.4030 2.4030 3.1948 3.1948 3.7576 3.7576 4.6198 4.6198 4.7285 4.7285 4.7848 4.7848 4.9844 4.9844 5.2132 5.2132 5.2788 5.2788 5.5498 5.5498 5.6890 5.6890 5.7463 5.7463 5.9127 5.9127 10.6413 10.6413 10.9244 10.9244 11.9764 11.9764 12.1565 12.1565 14.1456 14.1456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3304 0.1134 ( 3195 PWs) bands (ev): -4.3813 -4.3813 -4.1928 -4.1928 1.8742 1.8742 2.1464 2.1464 3.7098 3.7098 4.0689 4.0689 4.5833 4.5833 4.6553 4.6553 4.7874 4.7874 4.9884 4.9884 5.2321 5.2321 5.3685 5.3685 5.5541 5.5541 5.7417 5.7417 5.8017 5.8017 6.1273 6.1273 10.1995 10.1995 10.6648 10.6648 10.9590 10.9590 11.2272 11.2272 15.4889 15.4891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3304-0.2268 ( 3202 PWs) bands (ev): -4.3016 -4.3016 -4.2647 -4.2647 1.7021 1.7021 1.9110 1.9110 4.1946 4.1946 4.3033 4.3033 4.5003 4.5003 4.5429 4.5429 4.7892 4.7892 4.9918 4.9918 5.2560 5.2560 5.4216 5.4216 5.5579 5.5579 5.7429 5.7429 6.1039 6.1039 6.3223 6.3223 9.5725 9.5725 9.7823 9.7823 10.8538 10.8538 10.9182 10.9182 16.1902 16.1903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 3215 PWs) bands (ev): -5.0002 -5.0002 -4.0060 -4.0060 1.4804 1.4804 3.7913 3.7913 3.8553 3.8553 4.6118 4.6118 4.6786 4.6786 4.7606 4.7606 4.9616 4.9616 5.0769 5.0769 5.4086 5.4086 5.4577 5.4577 5.6745 5.6745 6.3393 6.3393 7.0652 7.0652 8.2349 8.2349 8.4187 8.4187 9.4604 9.4604 9.9299 9.9299 10.5342 10.5342 11.8704 11.8704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1134 ( 3204 PWs) bands (ev): -4.8874 -4.8874 -4.1843 -4.1843 1.8588 1.8588 3.5718 3.5718 3.8022 3.8022 4.6188 4.6188 4.6504 4.6504 4.7773 4.7773 4.9633 4.9633 5.1781 5.1781 5.4200 5.4200 5.4898 5.4898 5.6748 5.6748 6.3795 6.3795 6.4756 6.4756 7.8835 7.8835 8.5530 8.5530 9.5336 9.5336 10.2729 10.2729 10.8586 10.8586 12.4198 12.4198 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.2268 ( 3212 PWs) bands (ev): -4.6496 -4.6496 -4.4838 -4.4838 2.5232 2.5232 3.0401 3.0401 3.7578 3.7578 4.5940 4.5940 4.6244 4.6244 4.8318 4.8318 4.9593 4.9593 5.2930 5.2930 5.4442 5.4442 5.5342 5.5342 5.6770 5.6770 5.9836 5.9836 6.4789 6.4789 7.5437 7.5437 8.7862 8.7862 9.2513 9.2513 10.5777 10.5777 11.2588 11.2588 12.3150 12.3150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1101-0.0000 ( 3218 PWs) bands (ev): -4.8954 -4.8954 -3.9755 -3.9755 1.6350 1.6350 3.6628 3.6628 3.8269 3.8269 4.2839 4.2839 4.5892 4.5892 4.8057 4.8057 4.9276 4.9276 5.1266 5.1266 5.2284 5.2284 5.4495 5.4495 5.6273 5.6273 5.9881 5.9881 6.9992 6.9992 7.3490 7.3490 8.5607 8.5607 9.6301 9.6301 10.6594 10.6594 11.0239 11.0239 12.2512 12.2512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1101 0.1134 ( 3209 PWs) bands (ev): -4.7885 -4.7885 -4.1368 -4.1368 1.9401 1.9401 3.4143 3.4143 3.8306 3.8306 4.3933 4.3933 4.5862 4.5862 4.7962 4.7962 4.9926 4.9926 5.1270 5.1270 5.2456 5.2456 5.4583 5.4583 5.6280 5.6280 5.9557 5.9557 6.4554 6.4554 7.4254 7.4254 8.6897 8.6897 9.5663 9.5663 10.5984 10.5984 11.4401 11.4401 12.5466 12.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1101-0.2268 ( 3200 PWs) bands (ev): -4.5630 -4.5630 -4.4141 -4.4141 2.4231 2.4231 3.0175 3.0175 3.8126 3.8126 4.4456 4.4456 4.5869 4.5869 4.8429 4.8429 5.0432 5.0432 5.1323 5.1323 5.2732 5.2732 5.4665 5.4665 5.6303 5.6303 5.9058 5.9058 6.2436 6.2436 7.0884 7.0884 8.9051 8.9051 9.3386 9.3386 11.4600 11.4600 11.7453 11.7453 12.2388 12.2388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2203-0.0000 ( 3200 PWs) bands (ev): -4.6141 -4.6141 -3.9339 -3.9339 2.0436 2.0436 3.1740 3.1740 3.3308 3.3308 4.0050 4.0050 4.5953 4.5953 4.6624 4.6624 4.8981 4.8981 5.1927 5.1927 5.2734 5.2734 5.4219 5.4219 5.5379 5.5379 5.6150 5.6150 6.3471 6.3471 6.4242 6.4242 8.9177 8.9177 9.6846 9.6846 11.4243 11.4243 11.5567 11.5567 14.3236 14.3236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2203 0.1134 ( 3198 PWs) bands (ev): -4.5284 -4.5284 -4.0439 -4.0439 2.0486 2.0486 2.9440 2.9440 3.6362 3.6362 4.1214 4.1214 4.5848 4.5848 4.6268 4.6268 4.8637 4.8637 5.1960 5.1960 5.2849 5.2849 5.4389 5.4389 5.5311 5.5311 5.6060 5.6060 6.1064 6.1064 6.8287 6.8287 9.0173 9.0173 9.5493 9.5493 10.2443 10.2443 12.0440 12.0440 14.2983 14.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2203-0.2268 ( 3194 PWs) bands (ev): -4.3490 -4.3490 -4.2472 -4.2472 2.1124 2.1124 2.6848 2.6848 4.0529 4.0529 4.1504 4.1504 4.5384 4.5384 4.6046 4.6046 4.8099 4.8099 5.1984 5.1984 5.2930 5.2930 5.4467 5.4467 5.5397 5.5397 5.6785 5.6785 6.2328 6.2328 6.5940 6.5940 9.1698 9.1698 9.4776 9.4776 10.4922 10.4922 10.7988 10.7988 14.4896 14.4897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3304-0.0000 ( 3179 PWs) bands (ev): -4.2634 -4.2634 -4.0053 -4.0053 2.3558 2.3558 2.5403 2.5403 3.3082 3.3082 3.8538 3.8538 4.6389 4.6389 4.7071 4.7071 4.7773 4.7773 4.9285 4.9285 5.1707 5.1707 5.2170 5.2170 5.6180 5.6180 5.6606 5.6606 5.9073 5.9073 5.9217 5.9217 9.3218 9.3218 9.6053 9.6053 11.9894 11.9894 12.1546 12.1546 14.2768 14.2768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3304 0.1134 ( 3185 PWs) bands (ev): -4.2231 -4.2231 -4.0381 -4.0381 2.0332 2.0332 2.2969 2.2969 3.7816 3.7816 4.1219 4.1219 4.6035 4.6035 4.6713 4.6713 4.7424 4.7424 4.9942 4.9942 5.1776 5.1776 5.2631 5.2631 5.6280 5.6280 5.6865 5.6865 5.9344 5.9344 6.2216 6.2216 9.3585 9.3585 9.5478 9.5478 10.4699 10.4699 11.2172 11.2172 15.4295 15.4295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3304-0.2268 ( 3188 PWs) bands (ev): -4.1449 -4.1449 -4.1088 -4.1088 1.8645 1.8645 2.0717 2.0717 4.1811 4.1811 4.3215 4.3215 4.5377 4.5377 4.5961 4.5961 4.7480 4.7480 5.0262 5.0262 5.1809 5.1809 5.3123 5.3123 5.6395 5.6395 5.6904 5.6904 6.2810 6.2810 6.3765 6.3765 9.3171 9.3171 9.5474 9.5474 9.8410 9.8410 10.0493 10.0493 15.4885 15.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 3215 PWs) bands (ev): -4.5195 -4.5195 -3.5916 -3.5916 1.9723 1.9723 3.8659 3.8659 3.9900 3.9900 4.4342 4.4342 4.6316 4.6316 4.6490 4.6490 4.7794 4.7794 5.1311 5.1311 5.1785 5.1785 5.3820 5.3820 5.7454 5.7454 6.4136 6.4136 6.8657 6.8657 7.2581 7.2581 7.7308 7.7308 8.4966 8.4966 10.1378 10.1378 10.8585 10.8585 12.5462 12.5462 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1134 ( 3196 PWs) bands (ev): -4.4121 -4.4121 -3.7553 -3.7553 2.3061 2.3061 3.6839 3.6839 3.9542 3.9542 4.4072 4.4072 4.6182 4.6182 4.6438 4.6438 4.8245 4.8245 5.1717 5.1717 5.2308 5.2308 5.3975 5.3975 5.7453 5.7453 6.5454 6.5454 6.6841 6.6841 6.9841 6.9841 7.5646 7.5646 8.2113 8.2113 10.6375 10.6375 11.1376 11.1376 12.6239 12.6239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.2268 ( 3208 PWs) bands (ev): -4.1849 -4.1849 -4.0362 -4.0362 2.9275 2.9275 3.2015 3.2015 3.9221 3.9221 4.3886 4.3886 4.6083 4.6083 4.6397 4.6397 4.8594 4.8594 5.2051 5.2051 5.2974 5.2974 5.4464 5.4464 5.7438 5.7438 6.2238 6.2238 6.7808 6.7808 7.1521 7.1521 7.2450 7.2450 7.8774 7.8774 10.9897 10.9897 11.7398 11.7398 12.1508 12.1508 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1101-0.0000 ( 3210 PWs) bands (ev): -4.4168 -4.4168 -3.5581 -3.5581 2.1228 2.1228 3.8281 3.8281 3.9372 3.9372 4.2822 4.2822 4.4173 4.4173 4.7678 4.7678 4.8241 4.8241 4.9581 4.9581 5.1991 5.1991 5.4274 5.4274 5.7101 5.7101 6.0669 6.0669 6.7123 6.7123 7.1942 7.1942 7.6519 7.6519 7.7482 7.7482 10.8678 10.8678 11.4389 11.4389 12.4346 12.4346 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 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1101 0.1134 ( 3199 PWs) bands (ev): -4.3152 -4.3152 -3.7065 -3.7065 2.3940 2.3940 3.6025 3.6025 3.9659 3.9659 4.2997 4.2997 4.4075 4.4075 4.8028 4.8028 4.8500 4.8500 4.9907 4.9907 5.2332 5.2332 5.4279 5.4279 5.7098 5.7098 6.1417 6.1417 6.6587 6.6587 6.8683 6.8683 7.2655 7.2655 8.0351 8.0351 10.9246 10.9246 11.7539 11.7539 12.8358 12.8358 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 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 = 0.2222 0.1101-0.2268 ( 3186 PWs) bands (ev): -4.1002 -4.1002 -3.9666 -3.9666 2.8434 2.8434 3.2412 3.2412 3.9455 3.9455 4.3189 4.3189 4.4028 4.4028 4.8265 4.8265 4.8768 4.8768 5.0269 5.0269 5.2823 5.2823 5.4165 5.4165 5.7085 5.7085 6.2320 6.2320 6.4346 6.4346 6.8878 6.8878 7.1068 7.1068 7.7959 7.7959 11.5927 11.5927 11.9923 11.9923 12.7763 12.7763 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 0.5494 0.5494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2203-0.0000 ( 3198 PWs) bands (ev): -4.1425 -4.1425 -3.5071 -3.5071 2.5132 2.5132 3.4375 3.4375 3.5532 3.5532 4.0898 4.0898 4.4188 4.4188 4.6683 4.6683 4.8912 4.8912 5.0738 5.0738 5.1973 5.1973 5.3377 5.3377 5.5004 5.5004 5.6616 5.6616 6.4638 6.4638 6.8721 6.8721 6.9998 6.9998 7.6420 7.6420 11.5638 11.5638 11.6676 11.6676 13.1705 13.1705 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 k = 0.2222 0.2203 0.1134 ( 3191 PWs) bands (ev): -4.0615 -4.0615 -3.6090 -3.6090 2.5114 2.5114 3.2797 3.2797 3.7470 3.7470 4.1246 4.1246 4.4135 4.4135 4.6651 4.6651 4.8894 4.8894 5.1469 5.1469 5.2142 5.2142 5.3353 5.3353 5.5259 5.5259 5.6660 5.6660 6.2480 6.2480 6.8920 6.8920 7.1678 7.1678 7.7692 7.7692 10.6071 10.6071 12.0840 12.0840 13.1237 13.1237 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 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2203-0.2268 ( 3190 PWs) bands (ev): -3.8913 -3.8913 -3.7999 -3.7999 2.5538 2.5538 3.0905 3.0905 3.9608 3.9608 4.1242 4.1242 4.4081 4.4081 4.6576 4.6576 4.9001 4.9001 5.1568 5.1568 5.2257 5.2257 5.3519 5.3519 5.6198 5.6198 5.6720 5.6720 6.3365 6.3365 6.6172 6.6172 7.2946 7.2946 7.7846 7.7846 10.8599 10.8599 11.0932 11.0932 13.3222 13.3222 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 0.7370 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3304-0.0000 ( 3185 PWs) bands (ev): -3.8043 -3.8043 -3.5629 -3.5629 2.7374 2.7374 2.8755 2.8755 3.5961 3.5961 4.0859 4.0859 4.5357 4.5357 4.6838 4.6838 4.7721 4.7721 4.8601 4.8601 5.1108 5.1108 5.1534 5.1534 5.5265 5.5265 5.7418 5.7418 5.9533 5.9533 6.2252 6.2252 7.3282 7.3282 7.5624 7.5624 12.0058 12.0058 12.0498 12.0498 13.2820 13.2820 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 k = 0.2222 0.3304 0.1134 ( 3193 PWs) bands (ev): -3.7668 -3.7668 -3.5938 -3.5938 2.4679 2.4679 2.6982 2.6982 3.8876 3.8876 4.2010 4.2010 4.5690 4.5690 4.6733 4.6733 4.7375 4.7375 4.9766 4.9766 5.1233 5.1233 5.1528 5.1528 5.5191 5.5191 5.7149 5.7149 6.0605 6.0605 6.4810 6.4810 7.4190 7.4190 7.5895 7.5895 10.7598 10.7598 11.3907 11.3907 13.4121 13.4121 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 k = 0.2222 0.3304-0.2268 ( 3198 PWs) bands (ev): -3.6938 -3.6938 -3.6602 -3.6602 2.3165 2.3165 2.5202 2.5202 4.0723 4.0723 4.2706 4.2706 4.6346 4.6346 4.6459 4.6459 4.7224 4.7224 5.0458 5.0458 5.1323 5.1323 5.1777 5.1777 5.5150 5.5150 5.6892 5.6892 6.3181 6.3181 6.6373 6.6373 7.4871 7.4871 7.7294 7.7294 10.2238 10.2238 10.3858 10.3858 13.2051 13.2051 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 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3189 PWs) bands (ev): -3.7868 -3.7868 -3.0264 -3.0264 2.6687 2.6687 3.2857 3.2857 3.6351 3.6351 4.0436 4.0436 4.1720 4.1720 4.6760 4.6760 4.7692 4.7692 4.9686 4.9686 5.2666 5.2666 5.4237 5.4237 5.6991 5.6991 5.8256 5.8256 6.2357 6.2357 7.4363 7.4363 7.7120 7.7120 8.6699 8.6699 10.7720 10.7720 10.8675 10.8675 11.7078 11.7078 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1134 ( 3195 PWs) bands (ev): -3.6942 -3.6942 -3.1540 -3.1540 2.7945 2.7945 3.3990 3.3990 3.4998 3.4998 4.0069 4.0069 4.1559 4.1559 4.6750 4.6750 4.7698 4.7698 4.9958 4.9958 5.2969 5.2969 5.4475 5.4475 5.7469 5.7469 5.8587 5.8587 6.2113 6.2113 7.4924 7.4924 7.5443 7.5443 8.4718 8.4718 10.3042 10.3042 11.4197 11.4197 12.0056 12.0056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2268 ( 3192 PWs) bands (ev): -3.4989 -3.4989 -3.3833 -3.3833 3.0343 3.0343 3.2084 3.2084 3.5686 3.5686 3.9577 3.9577 4.1405 4.1405 4.6743 4.6743 4.7703 4.7703 5.0221 5.0221 5.3190 5.3190 5.4769 5.4769 5.7643 5.7643 5.8880 5.8880 6.4651 6.4651 6.9373 6.9373 7.7092 7.7092 8.1999 8.1999 10.9390 10.9390 11.1919 11.1919 11.7091 11.7091 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101-0.0000 ( 3199 PWs) bands (ev): -3.6890 -3.6890 -2.9847 -2.9847 2.8035 2.8035 3.2983 3.2983 3.5441 3.5441 4.0899 4.0899 4.1880 4.1880 4.6998 4.6998 4.7896 4.7896 4.8635 4.8635 5.2606 5.2606 5.3983 5.3983 5.6975 5.6975 5.7896 5.7896 6.2133 6.2133 6.7562 6.7562 7.6351 7.6351 7.9604 7.9604 10.9987 10.9987 11.1558 11.1558 12.0835 12.0835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.1134 ( 3181 PWs) bands (ev): -3.6017 -3.6017 -3.1010 -3.1010 2.8996 2.8996 3.4082 3.4082 3.4418 3.4418 4.0354 4.0354 4.1789 4.1789 4.7004 4.7004 4.7833 4.7833 4.8804 4.8804 5.2799 5.2799 5.4112 5.4112 5.7374 5.7374 5.8317 5.8317 6.1825 6.1825 6.8262 6.8262 7.3418 7.3418 8.0680 8.0680 10.5870 10.5870 11.6510 11.6510 12.2401 12.2401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101-0.2268 ( 3188 PWs) bands (ev): -3.4175 -3.4175 -3.3137 -3.3137 3.1108 3.1108 3.1746 3.1746 3.6305 3.6305 3.9227 3.9227 4.1626 4.1626 4.7085 4.7085 4.7887 4.7887 4.8672 4.8672 5.2913 5.2913 5.4251 5.4251 5.7472 5.7472 5.8744 5.8744 6.2649 6.2649 6.9410 6.9410 7.1340 7.1340 7.8800 7.8800 10.9212 10.9212 11.1977 11.1977 12.5500 12.5500 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2203-0.0000 ( 3183 PWs) bands (ev): -3.4306 -3.4306 -2.9082 -2.9082 3.0518 3.0518 3.2262 3.2262 3.4072 3.4072 4.1874 4.1874 4.2971 4.2971 4.5487 4.5487 4.7601 4.7601 4.9556 4.9556 5.1752 5.1752 5.3044 5.3044 5.5690 5.5690 5.7163 5.7163 6.0892 6.0892 6.2524 6.2524 6.8913 6.8913 7.2868 7.2868 10.9669 10.9669 11.2584 11.2584 12.0584 12.0584 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 k = 0.3333 0.2203 0.1134 ( 3188 PWs) bands (ev): -3.3619 -3.3619 -2.9897 -2.9897 3.0313 3.0313 3.2366 3.2366 3.4762 3.4762 4.0569 4.0569 4.3043 4.3043 4.5418 4.5418 4.7753 4.7753 5.0050 5.0050 5.1747 5.1747 5.2897 5.2897 5.6001 5.6001 5.7257 5.7257 5.9414 5.9414 6.4149 6.4149 6.8116 6.8116 7.5252 7.5252 11.1015 11.1015 11.2831 11.2831 11.6927 11.6927 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 k = 0.3333 0.2203-0.2268 ( 3196 PWs) bands (ev): -3.2178 -3.2178 -3.1467 -3.1467 2.9860 2.9860 3.2896 3.2896 3.6410 3.6410 3.8121 3.8121 4.2943 4.2943 4.5936 4.5936 4.7852 4.7852 4.9649 4.9649 5.1558 5.1558 5.2943 5.2943 5.6404 5.6404 5.7231 5.7231 5.8628 5.8628 6.5305 6.5305 7.0312 7.0312 7.4957 7.4957 10.8053 10.8053 11.1108 11.1108 12.2335 12.2335 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 k = 0.3333 0.3304-0.0000 ( 3181 PWs) bands (ev): -3.1224 -3.1224 -2.9231 -2.9231 2.9175 2.9175 2.9589 2.9589 3.8712 3.8712 4.2601 4.2601 4.4175 4.4175 4.4674 4.4674 4.7748 4.7748 4.8727 4.8727 5.0183 5.0183 5.1683 5.1683 5.4567 5.4567 5.6919 5.6919 6.0059 6.0059 6.3077 6.3077 6.4953 6.4953 6.5896 6.5896 11.1840 11.1840 11.2899 11.2899 11.5388 11.5388 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 k = 0.3333 0.3304 0.1134 ( 3192 PWs) bands (ev): -3.0917 -3.0917 -2.9492 -2.9492 2.8715 2.8715 2.9739 2.9739 3.7660 3.7660 4.0470 4.0470 4.4941 4.4941 4.5748 4.5748 4.7601 4.7601 4.9128 4.9128 5.0306 5.0306 5.1481 5.1481 5.4254 5.4254 5.6189 5.6189 5.9995 5.9995 6.4085 6.4085 6.6573 6.6573 6.9048 6.9048 10.8652 10.8652 10.9798 10.9798 11.9924 11.9924 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 k = 0.3333 0.3304-0.2268 ( 3194 PWs) bands (ev): -3.0320 -3.0320 -3.0043 -3.0043 2.8195 2.8195 3.0013 3.0013 3.6770 3.6770 3.9085 3.9085 4.5538 4.5538 4.6155 4.6155 4.7606 4.7606 4.9271 4.9271 5.0397 5.0397 5.1520 5.1520 5.3912 5.3912 5.5720 5.5720 5.9795 5.9795 6.4431 6.4431 6.9286 6.9286 7.1782 7.1782 10.8231 10.8231 10.9728 10.9728 11.7317 11.7317 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 k = 0.4444-0.0000-0.0000 ( 3180 PWs) bands (ev): -3.0046 -3.0046 -2.6672 -2.6672 2.2814 2.2814 2.5137 2.5137 3.4906 3.4906 3.8945 3.8945 4.3422 4.3422 4.5238 4.5238 4.8259 4.8259 4.9127 4.9127 5.3840 5.3840 5.4675 5.4675 5.6196 5.6196 5.7246 5.7246 6.2747 6.2747 7.0410 7.0410 8.1032 8.1032 8.5721 8.5721 10.8856 10.8856 11.2968 11.2968 12.5892 12.5892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1134 ( 3186 PWs) bands (ev): -2.9549 -2.9549 -2.7129 -2.7129 2.1931 2.1931 2.3813 2.3813 3.6386 3.6386 3.8909 3.8909 4.3378 4.3378 4.5239 4.5239 4.8234 4.8234 4.9227 4.9227 5.4067 5.4067 5.4778 5.4778 5.6801 5.6801 5.7540 5.7540 6.4792 6.4792 7.2945 7.2945 8.1608 8.1608 8.5264 8.5264 9.9272 9.9272 10.8457 10.8457 12.5956 12.5956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.2268 ( 3178 PWs) bands (ev): -2.8567 -2.8567 -2.8071 -2.8071 2.1719 2.1719 2.2111 2.2111 3.7916 3.7916 3.8508 3.8508 4.3336 4.3336 4.5241 4.5241 4.8217 4.8217 4.9320 4.9320 5.4198 5.4198 5.4850 5.4850 5.7235 5.7235 5.7810 5.7810 6.9233 6.9233 7.4122 7.4122 8.2543 8.2543 8.4535 8.4535 9.5298 9.5298 9.9207 9.9207 12.7352 12.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444 0.1101-0.0000 ( 3176 PWs) bands (ev): -2.9186 -2.9186 -2.6054 -2.6054 2.3080 2.3080 2.5214 2.5214 3.5621 3.5621 3.9432 3.9432 4.3776 4.3776 4.5690 4.5690 4.8285 4.8285 4.8864 4.8864 5.3551 5.3551 5.4222 5.4222 5.6176 5.6176 5.7056 5.7056 6.2549 6.2549 7.0241 7.0241 7.4277 7.4277 7.9055 7.9055 10.8570 10.8570 11.1675 11.1675 12.5642 12.5642 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1101 0.1134 ( 3184 PWs) bands (ev): -2.8723 -2.8723 -2.6479 -2.6479 2.2461 2.2461 2.4118 2.4118 3.6971 3.6971 3.9570 3.9570 4.3669 4.3669 4.5669 4.5669 4.7699 4.7699 4.8289 4.8289 5.3768 5.3768 5.4411 5.4411 5.6702 5.6702 5.7334 5.7334 6.4402 6.4402 7.1770 7.1770 7.5622 7.5622 7.9061 7.9061 10.1181 10.1181 10.7907 10.7907 12.8068 12.8068 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1101-0.2268 ( 3190 PWs) bands (ev): -2.7806 -2.7806 -2.7361 -2.7361 2.2380 2.2380 2.2667 2.2667 3.8632 3.8632 3.9215 3.9215 4.3549 4.3549 4.5645 4.5645 4.7319 4.7319 4.7731 4.7731 5.3905 5.3905 5.4542 5.4542 5.7043 5.7043 5.7554 5.7554 6.7072 6.7072 7.2880 7.2880 7.6520 7.6520 8.0226 8.0226 9.7330 9.7330 10.1242 10.1242 12.7730 12.7730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2203-0.0000 ( 3182 PWs) bands (ev): -2.6998 -2.6998 -2.4660 -2.4660 2.3362 2.3362 2.4843 2.4843 3.7788 3.7788 4.0657 4.0657 4.4306 4.4306 4.6239 4.6239 4.8361 4.8361 4.9073 4.9073 5.2534 5.2534 5.3520 5.3520 5.5996 5.5996 5.6847 5.6847 6.1773 6.1773 6.5196 6.5196 6.8303 6.8303 7.0164 7.0164 10.5396 10.5396 10.7266 10.7266 11.3264 11.3264 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 k = 0.4444 0.2203 0.1134 ( 3185 PWs) bands (ev): -2.6650 -2.6650 -2.4979 -2.4979 2.3454 2.3454 2.4472 2.4472 3.8397 3.8397 4.1162 4.1162 4.3567 4.3567 4.5279 4.5279 4.7523 4.7523 4.8425 4.8425 5.2472 5.2472 5.3273 5.3273 5.6157 5.6157 5.6949 5.6949 6.2287 6.2287 6.6729 6.6729 6.9215 6.9215 7.1295 7.1295 10.3505 10.3505 10.6377 10.6377 11.7225 11.7225 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 k = 0.4444 0.2203-0.2268 ( 3176 PWs) bands (ev): -2.5953 -2.5953 -2.5648 -2.5648 2.3733 2.3733 2.3919 2.3919 3.9602 3.9602 4.1133 4.1133 4.2845 4.2845 4.4077 4.4077 4.7146 4.7146 4.7756 4.7756 5.2520 5.2520 5.3276 5.3276 5.6240 5.6240 5.6916 5.6916 6.2233 6.2233 6.7498 6.7498 7.0208 7.0208 7.3494 7.3494 10.2622 10.2622 10.6673 10.6673 12.0187 12.0187 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 k = 0.4444 0.3304-0.0000 ( 3171 PWs) bands (ev): -2.4682 -2.4682 -2.3783 -2.3783 2.3208 2.3208 2.3723 2.3723 4.0975 4.0975 4.2265 4.2265 4.4293 4.4293 4.5633 4.5633 4.8104 4.8104 4.9500 4.9500 5.0790 5.0790 5.2199 5.2199 5.6521 5.6521 5.8585 5.8585 6.0706 6.0706 6.2071 6.2071 6.3681 6.3681 6.6284 6.6284 10.2689 10.2689 10.3306 10.3306 10.6038 10.6038 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 k = 0.4444 0.3304 0.1134 ( 3183 PWs) bands (ev): -2.4543 -2.4543 -2.3900 -2.3900 2.3866 2.3866 2.4158 2.4158 3.9851 3.9851 4.1293 4.1293 4.4013 4.4013 4.5459 4.5459 4.7853 4.7853 4.9280 4.9280 5.0602 5.0602 5.1752 5.1752 5.5977 5.5977 5.8023 5.8023 5.9784 5.9784 6.3327 6.3327 6.5527 6.5527 6.6361 6.6361 10.3779 10.3779 10.7705 10.7705 10.9743 10.9743 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 k = 0.4444 0.3304-0.2268 ( 3188 PWs) bands (ev): -2.4273 -2.4273 -2.4148 -2.4148 2.4551 2.4551 2.4735 2.4735 3.8589 3.8589 3.9719 3.9719 4.4243 4.4243 4.5391 4.5391 4.7707 4.7707 4.9214 4.9214 5.0483 5.0483 5.1504 5.1504 5.5606 5.5606 5.7760 5.7760 5.8817 5.8817 6.3581 6.3581 6.5728 6.5728 6.8025 6.8025 10.9701 10.9701 11.3481 11.3481 11.5570 11.5570 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 the Fermi energy is 7.7986 ev ! total energy = -302.58094582 Ry Harris-Foulkes estimate = -302.58094582 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.49797972 Ry hartree contribution = 130.15813914 Ry xc contribution = -122.48993068 Ry ewald contribution = -122.75109528 Ry smearing contrib. (-TS) = -0.00007929 Ry convergence has been achieved in 8 iterations Writing output data file CuTe.save init_run : 1.42s CPU 1.50s WALL ( 1 calls) electrons : 38.68s CPU 39.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.29s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 32.28s CPU 33.32s WALL ( 9 calls) sum_band : 5.84s CPU 5.95s WALL ( 9 calls) v_of_rho : 0.00s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.02s WALL ( 9 calls) newd : 0.54s CPU 0.55s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 1140 calls) cegterg : 30.60s CPU 30.94s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.19s WALL ( 540 calls) addusdens : 0.25s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 18.69s CPU 19.28s WALL ( 2191 calls) s_psi : 1.46s CPU 1.48s WALL ( 2191 calls) g_psi : 0.02s CPU 0.04s WALL ( 1591 calls) cdiaghg : 8.91s CPU 8.47s WALL ( 2071 calls) cegterg:over : 0.84s CPU 0.87s WALL ( 1591 calls) cegterg:upda : 0.61s CPU 0.68s WALL ( 1591 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 540 calls) cdiaghg:chol : 0.44s CPU 0.50s WALL ( 2071 calls) cdiaghg:inve : 0.23s CPU 0.24s WALL ( 2071 calls) cdiaghg:para : 0.51s CPU 0.51s WALL ( 4142 calls) Called by h_psi: h_psi:vloc : 15.29s CPU 15.96s WALL ( 2191 calls) h_psi:vnl : 3.33s CPU 3.27s WALL ( 2191 calls) add_vuspsi : 1.65s CPU 1.74s WALL ( 2191 calls) General routines calbec : 2.08s CPU 1.97s WALL ( 2731 calls) fft : 0.04s CPU 0.04s WALL ( 273 calls) ffts : 0.03s CPU 0.01s WALL ( 72 calls) fftw : 17.07s CPU 17.94s WALL ( 297620 calls) interpolate : 0.03s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 7.80s CPU 8.21s WALL ( 297965 calls) PWSCF : 43.75s CPU 46.78s WALL This run was terminated on: 17:52:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=