Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 9 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 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 26 21 6 840 619 100 Max 27 22 7 843 630 107 Sum 941 767 227 30269 22489 3669 bravais-lattice index = 14 lattice parameter (alat) = 7.2861 a.u. unit-cell volume = 533.6157 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 7.286078 celldm(2)= 1.000000 celldm(3)= 1.393548 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.141227 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.141227 0.989977 0.000000 ) a(3) = ( 0.000000 0.000000 1.393548 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.142656 -0.000000 ) b(2) = ( 0.000000 1.010124 -0.000000 ) b(3) = ( 0.000000 0.000000 0.717593 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.6967739 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1435186), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2870372), wk = 0.0081633 k( 4) = ( 0.0000000 0.1443035 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1443035 0.1435186), wk = 0.0163265 k( 6) = ( 0.0000000 0.1443035 0.2870372), wk = 0.0163265 k( 7) = ( 0.0000000 0.2886069 -0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2886069 0.1435186), wk = 0.0163265 k( 9) = ( 0.0000000 0.2886069 0.2870372), wk = 0.0163265 k( 10) = ( 0.0000000 0.4329104 -0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4329104 0.1435186), wk = 0.0163265 k( 12) = ( 0.0000000 0.4329104 0.2870372), wk = 0.0163265 k( 13) = ( 0.1428571 0.0203795 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.0203795 0.1435186), wk = 0.0163265 k( 15) = ( 0.1428571 0.0203795 0.2870372), wk = 0.0163265 k( 16) = ( 0.1428571 0.1646829 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1646829 0.1435186), wk = 0.0163265 k( 18) = ( 0.1428571 0.1646829 0.2870372), wk = 0.0163265 k( 19) = ( 0.1428571 0.3089864 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.3089864 0.1435186), wk = 0.0163265 k( 21) = ( 0.1428571 0.3089864 0.2870372), wk = 0.0163265 k( 22) = ( 0.1428571 0.4532898 -0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4532898 0.1435186), wk = 0.0163265 k( 24) = ( 0.1428571 0.4532898 0.2870372), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4125309 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4125309 0.1435186), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4125309 0.2870372), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2682274 0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2682274 0.1435186), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2682274 0.2870372), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1239240 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1239240 0.1435186), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1239240 0.2870372), wk = 0.0163265 k( 34) = ( 0.2857143 0.0407590 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.0407590 0.1435186), wk = 0.0163265 k( 36) = ( 0.2857143 0.0407590 0.2870372), wk = 0.0163265 k( 37) = ( 0.2857143 0.1850624 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1850624 0.1435186), wk = 0.0163265 k( 39) = ( 0.2857143 0.1850624 0.2870372), wk = 0.0163265 k( 40) = ( 0.2857143 0.3293659 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.3293659 0.1435186), wk = 0.0163265 k( 42) = ( 0.2857143 0.3293659 0.2870372), wk = 0.0163265 k( 43) = ( 0.2857143 0.4736693 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4736693 0.1435186), wk = 0.0163265 k( 45) = ( 0.2857143 0.4736693 0.2870372), wk = 0.0163265 k( 46) = ( 0.2857143 -0.3921514 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.3921514 0.1435186), wk = 0.0163265 k( 48) = ( 0.2857143 -0.3921514 0.2870372), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2478479 -0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2478479 0.1435186), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2478479 0.2870372), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1035445 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1035445 0.1435186), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1035445 0.2870372), wk = 0.0163265 k( 55) = ( 0.4285714 0.0611384 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.0611384 0.1435186), wk = 0.0163265 k( 57) = ( 0.4285714 0.0611384 0.2870372), wk = 0.0163265 k( 58) = ( 0.4285714 0.2054419 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.2054419 0.1435186), wk = 0.0163265 k( 60) = ( 0.4285714 0.2054419 0.2870372), wk = 0.0163265 k( 61) = ( 0.4285714 0.3497453 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.3497453 0.1435186), wk = 0.0163265 k( 63) = ( 0.4285714 0.3497453 0.2870372), wk = 0.0163265 k( 64) = ( 0.4285714 0.4940488 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4940488 0.1435186), wk = 0.0163265 k( 66) = ( 0.4285714 0.4940488 0.2870372), wk = 0.0163265 k( 67) = ( 0.4285714 -0.3717719 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.3717719 0.1435186), wk = 0.0163265 k( 69) = ( 0.4285714 -0.3717719 0.2870372), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2274685 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2274685 0.1435186), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2274685 0.2870372), wk = 0.0163265 k( 73) = ( 0.4285714 -0.0831650 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.0831650 0.1435186), wk = 0.0163265 k( 75) = ( 0.4285714 -0.0831650 0.2870372), wk = 0.0163265 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0163265 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0163265 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0163265 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0163265 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0163265 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0163265 k( 13) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0163265 k( 15) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0163265 k( 16) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0163265 k( 18) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0163265 k( 19) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0163265 k( 21) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0163265 k( 22) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0163265 k( 24) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 34) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0163265 k( 36) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0163265 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0163265 k( 39) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0163265 k( 40) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0163265 k( 42) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0163265 k( 43) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0163265 k( 45) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0163265 k( 46) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0163265 k( 48) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0163265 k( 55) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 -0.0000000 0.2000000), wk = 0.0163265 k( 57) = ( 0.4285714 -0.0000000 0.4000000), wk = 0.0163265 k( 58) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0163265 k( 60) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0163265 k( 61) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0163265 k( 63) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0163265 k( 64) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0163265 k( 66) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0163265 k( 67) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 69) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0163265 k( 73) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0163265 k( 75) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0163265 Dense grid: 30269 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 22489 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 168, 24) NL pseudopotentials 0.09 Mb ( 84, 72) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 841) G-vector shells 0.00 Mb ( 369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 168, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 72, 2, 24) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 15.99997, renormalised to 16.00000 Starting wfc are 20 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.3 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 = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.0 secs total energy = -71.66900676 Ry Harris-Foulkes estimate = -71.69819629 Ry estimated scf accuracy < 0.07373032 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.2 secs total energy = -71.67880469 Ry Harris-Foulkes estimate = -71.68058340 Ry estimated scf accuracy < 0.00502523 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 5.2 total cpu time spent up to now is 18.0 secs total energy = -71.67962345 Ry Harris-Foulkes estimate = -71.67968247 Ry estimated scf accuracy < 0.00043722 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 3.6 total cpu time spent up to now is 21.8 secs total energy = -71.67967248 Ry Harris-Foulkes estimate = -71.67967894 Ry estimated scf accuracy < 0.00001740 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25.0 secs total energy = -71.67967654 Ry Harris-Foulkes estimate = -71.67967635 Ry estimated scf accuracy < 0.00000064 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -71.67967666 Ry Harris-Foulkes estimate = -71.67967666 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.8 total cpu time spent up to now is 31.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2793 PWs) bands (ev): -15.9226 -15.9226 -15.3432 -15.3432 -6.4120 -6.4120 -5.6389 -5.6389 -2.1906 -2.1906 -1.9974 -1.9974 -1.9374 -1.9374 -1.5587 -1.5587 4.2670 4.2670 6.0380 6.0380 6.6547 6.6547 8.0274 8.0274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1435 ( 2802 PWs) bands (ev): -15.8714 -15.8714 -15.4032 -15.4032 -6.3173 -6.3173 -5.6841 -5.6841 -2.2462 -2.2462 -2.1082 -2.1082 -1.9128 -1.9128 -1.5976 -1.5976 4.7113 4.7113 6.2964 6.2964 6.8186 6.8186 8.2078 8.2079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2870 ( 2820 PWs) bands (ev): -15.7336 -15.7336 -15.5551 -15.5551 -6.0839 -6.0839 -5.8369 -5.8369 -2.3321 -2.3321 -2.2944 -2.2944 -1.8184 -1.8184 -1.6975 -1.6975 5.7730 5.7730 6.7122 6.7122 7.0825 7.0825 8.0926 8.0927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2794 PWs) bands (ev): -15.8844 -15.8843 -15.3490 -15.3490 -6.3871 -6.3849 -5.6677 -5.6643 -2.3148 -2.3000 -2.1324 -2.1217 -1.9753 -1.9672 -1.6747 -1.6734 4.6450 4.6529 6.1188 6.1300 6.9242 6.9271 8.2812 8.2814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1435 ( 2809 PWs) bands (ev): -15.8366 -15.8364 -15.4038 -15.4037 -6.3106 -6.3088 -5.7192 -5.7163 -2.3827 -2.3741 -2.1632 -2.1556 -1.9537 -1.9510 -1.6900 -1.6882 4.9510 4.9595 6.3919 6.4026 7.0884 7.0915 8.3778 8.3812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2870 ( 2803 PWs) bands (ev): -15.7082 -15.7082 -15.5431 -15.5431 -6.1119 -6.1111 -5.8803 -5.8789 -2.4130 -2.4097 -2.2947 -2.2913 -1.8737 -1.8707 -1.7601 -1.7574 5.7692 5.7790 6.6604 6.6661 7.3417 7.3486 8.0213 8.0288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2886-0.0000 ( 2799 PWs) bands (ev): -15.7872 -15.7870 -15.3726 -15.3725 -6.3370 -6.3333 -5.7256 -5.7202 -2.6184 -2.6052 -2.4551 -2.4425 -1.9899 -1.9809 -1.8214 -1.8200 5.5207 5.5380 6.2746 6.2952 7.6335 7.6360 8.4512 8.4655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2886 0.1435 ( 2807 PWs) bands (ev): -15.7488 -15.7487 -15.4134 -15.4134 -6.3019 -6.2988 -5.7994 -5.7948 -2.6286 -2.6200 -2.4167 -2.4070 -1.9415 -1.9368 -1.8240 -1.8211 5.4165 5.4274 6.5683 6.5773 7.6867 7.6904 8.1969 8.1999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2886 0.2870 ( 2809 PWs) bands (ev): -15.6472 -15.6471 -15.5190 -15.5190 -6.1814 -6.1792 -5.9855 -5.9826 -2.5484 -2.5430 -2.4281 -2.4230 -1.8939 -1.8866 -1.8318 -1.8235 5.6349 5.6432 6.2693 6.2757 7.9213 7.9297 8.3056 8.3136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4329-0.0000 ( 2818 PWs) bands (ev): -15.6872 -15.6871 -15.4128 -15.4127 -6.3078 -6.3058 -5.7616 -5.7587 -2.8497 -2.8440 -2.6978 -2.6915 -1.9756 -1.9699 -1.9094 -1.9064 6.3281 6.3603 6.4616 6.4936 8.0561 8.0622 8.4250 8.4286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4329 0.1435 ( 2817 PWs) bands (ev): -15.6604 -15.6603 -15.4383 -15.4382 -6.3031 -6.3005 -5.8660 -5.8625 -2.7832 -2.7655 -2.6448 -2.6223 -1.9328 -1.9227 -1.8915 -1.8834 5.8655 5.8717 6.3450 6.3475 8.0976 8.1031 8.5371 8.5439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4329 0.2870 ( 2806 PWs) bands (ev): -15.5908 -15.5907 -15.5058 -15.5058 -6.2431 -6.2397 -6.0788 -6.0751 -2.6484 -2.6258 -2.5823 -2.5575 -1.8746 -1.8662 -1.8331 -1.8227 5.5669 5.5700 5.7909 5.7939 8.2709 8.2756 8.3954 8.3978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0204-0.0000 ( 2794 PWs) bands (ev): -15.8844 -15.8843 -15.3490 -15.3490 -6.3871 -6.3849 -5.6677 -5.6643 -2.3148 -2.3000 -2.1324 -2.1217 -1.9753 -1.9672 -1.6747 -1.6734 4.6450 4.6529 6.1188 6.1300 6.9242 6.9271 8.2812 8.2814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0204 0.1435 ( 2809 PWs) bands (ev): -15.8366 -15.8364 -15.4038 -15.4037 -6.3106 -6.3088 -5.7192 -5.7163 -2.3827 -2.3741 -2.1632 -2.1556 -1.9537 -1.9510 -1.6900 -1.6882 4.9510 4.9595 6.3919 6.4026 7.0884 7.0915 8.3778 8.3812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0204 0.2870 ( 2803 PWs) bands (ev): -15.7082 -15.7082 -15.5431 -15.5431 -6.1119 -6.1111 -5.8803 -5.8789 -2.4130 -2.4097 -2.2947 -2.2913 -1.8737 -1.8707 -1.7601 -1.7574 5.7692 5.7790 6.6604 6.6661 7.3417 7.3486 8.0213 8.0287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1647-0.0000 ( 2805 PWs) bands (ev): -15.8309 -15.8307 -15.3696 -15.3695 -6.3727 -6.3702 -5.6615 -5.6575 -2.4991 -2.4788 -2.2546 -2.2489 -2.1411 -2.1246 -1.6739 -1.6737 5.1525 5.1666 6.3900 6.4118 7.4433 7.4488 8.5309 8.5454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1647 0.1435 ( 2807 PWs) bands (ev): -15.7888 -15.7886 -15.4156 -15.4156 -6.3216 -6.3197 -5.7399 -5.7366 -2.4861 -2.4735 -2.2026 -2.1982 -2.1145 -2.1052 -1.7304 -1.7302 5.2442 5.2566 6.6157 6.6305 7.5573 7.5654 8.2084 8.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1647 0.2870 ( 2787 PWs) bands (ev): -15.6766 -15.6765 -15.5341 -15.5341 -6.1670 -6.1667 -5.9419 -5.9403 -2.3642 -2.3603 -2.1923 -2.1881 -2.0501 -2.0499 -1.8762 -1.8762 5.6860 5.6974 6.4387 6.4474 7.7520 7.7604 8.1239 8.1346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3090-0.0000 ( 2809 PWs) bands (ev): -15.7302 -15.7300 -15.3964 -15.3964 -6.3327 -6.3322 -5.7018 -5.7007 -2.7143 -2.6885 -2.5903 -2.5639 -2.1999 -2.1827 -1.8019 -1.8012 5.9954 6.0218 6.5329 6.5636 7.6778 7.6889 8.4620 8.4621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3090 0.1435 ( 2810 PWs) bands (ev): -15.6984 -15.6983 -15.4283 -15.4282 -6.3126 -6.3118 -5.8069 -5.8053 -2.6226 -2.5963 -2.5295 -2.4993 -2.1487 -2.1358 -1.8560 -1.8548 5.7995 5.8122 6.4512 6.4556 7.8087 7.8124 8.4846 8.4897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3090 0.2870 ( 2797 PWs) bands (ev): -15.6151 -15.6149 -15.5118 -15.5118 -6.2206 -6.2192 -6.0301 -6.0283 -2.4507 -2.4299 -2.4005 -2.3773 -2.0809 -2.0770 -1.9780 -1.9731 5.7033 5.7110 5.9984 6.0052 8.2264 8.2360 8.5003 8.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4533-0.0000 ( 2811 PWs) bands (ev): -15.6542 -15.6542 -15.4127 -15.4126 -6.2992 -6.2953 -5.7711 -5.7664 -2.8833 -2.8677 -2.7372 -2.7121 -2.1833 -2.1679 -1.9030 -1.9001 6.2636 6.2826 6.4781 6.4948 7.5803 7.5813 8.6478 8.6526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4533 0.1435 ( 2815 PWs) bands (ev): -15.6303 -15.6303 -15.4348 -15.4347 -6.2948 -6.2911 -5.8748 -5.8708 -2.8192 -2.8047 -2.6356 -2.6119 -2.1538 -2.1429 -1.9146 -1.9119 5.9262 5.9322 6.2777 6.2792 7.9006 7.9072 8.7919 8.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4533 0.2870 ( 2814 PWs) bands (ev): -15.5685 -15.5685 -15.4937 -15.4937 -6.2388 -6.2356 -6.0823 -6.0792 -2.6655 -2.6533 -2.5494 -2.5346 -2.0638 -2.0592 -1.9524 -1.9461 5.6626 5.6670 5.8302 5.8335 8.2825 8.2888 8.5415 8.5476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.0000 ( 2812 PWs) bands (ev): -15.6907 -15.6906 -15.3767 -15.3766 -6.2766 -6.2693 -5.8270 -5.8180 -2.8497 -2.8463 -2.6112 -2.5991 -2.1351 -2.1227 -1.9654 -1.9601 5.9407 5.9476 6.0282 6.0331 7.8218 7.8251 8.6041 8.6096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.1435 ( 2814 PWs) bands (ev): -15.6607 -15.6606 -15.4066 -15.4065 -6.2647 -6.2586 -5.8931 -5.8858 -2.8559 -2.8496 -2.5442 -2.5319 -2.1359 -2.1308 -1.9295 -1.9249 5.5729 5.5794 6.4449 6.4490 7.9545 7.9575 8.3785 8.3815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.2870 ( 2812 PWs) bands (ev): -15.5821 -15.5821 -15.4850 -15.4849 -6.1962 -6.1922 -6.0503 -6.0460 -2.7537 -2.7479 -2.5878 -2.5811 -2.0443 -2.0366 -1.9317 -1.9232 5.6544 5.6601 6.1454 6.1496 8.2617 8.2654 8.5703 8.5721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2682 0.0000 ( 2804 PWs) bands (ev): -15.7874 -15.7872 -15.3404 -15.3403 -6.2949 -6.2904 -5.8067 -5.8008 -2.5386 -2.5311 -2.3460 -2.3391 -2.0996 -2.0922 -2.0035 -1.9984 5.3382 5.3512 5.8023 5.8124 7.4130 7.4131 8.9478 8.9615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2682 0.1435 ( 2805 PWs) bands (ev): -15.7465 -15.7464 -15.3850 -15.3850 -6.2491 -6.2453 -5.8431 -5.8382 -2.6393 -2.6344 -2.3796 -2.3757 -2.0606 -2.0516 -1.9531 -1.9434 5.4301 5.4405 6.1930 6.2014 7.6766 7.6772 8.4309 8.4367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2682 0.2870 ( 2815 PWs) bands (ev): -15.6379 -15.6378 -15.4998 -15.4998 -6.1210 -6.1186 -5.9593 -5.9564 -2.6754 -2.6723 -2.5387 -2.5358 -1.9767 -1.9643 -1.9130 -1.9012 5.9322 5.9416 6.5072 6.5154 7.9529 7.9593 8.3424 8.3490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1239 0.0000 ( 2814 PWs) bands (ev): -15.8661 -15.8660 -15.3353 -15.3353 -6.3521 -6.3518 -5.7259 -5.7250 -2.2305 -2.2294 -2.1092 -2.1003 -2.0188 -2.0110 -1.9668 -1.9522 4.7765 4.7841 5.8920 5.8951 6.9712 6.9734 8.6024 8.6026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1239 0.1435 ( 2804 PWs) bands (ev): -15.8187 -15.8186 -15.3896 -15.3895 -6.2754 -6.2751 -5.7615 -5.7607 -2.3420 -2.3400 -2.2842 -2.2841 -1.9684 -1.9655 -1.8493 -1.8453 5.1515 5.1591 6.1411 6.1431 7.1909 7.1925 8.6517 8.6545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1239 0.2870 ( 2806 PWs) bands (ev): -15.6915 -15.6914 -15.5278 -15.5277 -6.0859 -6.0854 -5.8848 -5.8841 -2.4996 -2.4981 -2.4501 -2.4491 -1.8839 -1.8820 -1.8130 -1.8109 6.0513 6.0590 6.6200 6.6245 7.4729 7.4770 8.1071 8.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0408-0.0000 ( 2799 PWs) bands (ev): -15.7872 -15.7870 -15.3726 -15.3725 -6.3370 -6.3333 -5.7256 -5.7202 -2.6184 -2.6052 -2.4551 -2.4425 -1.9899 -1.9809 -1.8214 -1.8200 5.5207 5.5381 6.2746 6.2952 7.6335 7.6360 8.4512 8.4655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0408 0.1435 ( 2807 PWs) bands (ev): -15.7488 -15.7487 -15.4134 -15.4134 -6.3019 -6.2988 -5.7994 -5.7948 -2.6286 -2.6200 -2.4167 -2.4070 -1.9415 -1.9368 -1.8240 -1.8211 5.4165 5.4274 6.5683 6.5773 7.6867 7.6904 8.1969 8.1999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0408 0.2870 ( 2809 PWs) bands (ev): -15.6472 -15.6471 -15.5190 -15.5190 -6.1814 -6.1792 -5.9855 -5.9826 -2.5484 -2.5430 -2.4281 -2.4230 -1.8939 -1.8866 -1.8318 -1.8235 5.6349 5.6432 6.2693 6.2757 7.9213 7.9297 8.3056 8.3136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1851-0.0000 ( 2809 PWs) bands (ev): -15.7302 -15.7300 -15.3964 -15.3964 -6.3327 -6.3322 -5.7018 -5.7007 -2.7143 -2.6885 -2.5903 -2.5639 -2.1999 -2.1827 -1.8019 -1.8012 5.9954 6.0218 6.5329 6.5636 7.6778 7.6889 8.4619 8.4620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1851 0.1435 ( 2810 PWs) bands (ev): -15.6984 -15.6983 -15.4283 -15.4282 -6.3126 -6.3118 -5.8069 -5.8053 -2.6226 -2.5963 -2.5295 -2.4993 -2.1487 -2.1358 -1.8560 -1.8548 5.7995 5.8122 6.4512 6.4556 7.8087 7.8124 8.4846 8.4897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1851 0.2870 ( 2797 PWs) bands (ev): -15.6151 -15.6149 -15.5118 -15.5118 -6.2206 -6.2192 -6.0301 -6.0283 -2.4507 -2.4299 -2.4005 -2.3773 -2.0809 -2.0770 -1.9780 -1.9731 5.7033 5.7110 5.9984 6.0052 8.2264 8.2360 8.5003 8.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3294-0.0000 ( 2810 PWs) bands (ev): -15.6498 -15.6496 -15.4025 -15.4025 -6.3036 -6.2990 -5.7514 -5.7459 -2.8348 -2.8286 -2.7264 -2.7108 -2.3436 -2.3231 -1.9279 -1.9277 6.1782 6.1993 6.4089 6.4249 7.1866 7.1876 8.5570 8.5570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3294 0.1435 ( 2814 PWs) bands (ev): -15.6254 -15.6253 -15.4253 -15.4252 -6.2927 -6.2888 -5.8545 -5.8508 -2.7553 -2.7519 -2.6073 -2.5945 -2.2987 -2.2832 -2.0226 -2.0222 5.9043 5.9091 6.3145 6.3193 7.6337 7.6407 8.6538 8.6539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3294 0.2870 ( 2819 PWs) bands (ev): -15.5624 -15.5623 -15.4858 -15.4858 -6.2250 -6.2231 -6.0618 -6.0612 -2.5474 -2.5461 -2.3824 -2.3824 -2.2837 -2.2774 -2.2362 -2.2281 5.7370 5.7407 5.9684 5.9739 8.4050 8.4113 8.9211 8.9213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4737-0.0000 ( 2800 PWs) bands (ev): -15.6186 -15.6186 -15.3735 -15.3734 -6.2593 -6.2494 -5.8537 -5.8421 -3.0402 -3.0376 -2.6706 -2.6487 -2.3271 -2.3072 -2.0316 -2.0305 5.7191 5.7291 5.9520 5.9612 7.1023 7.1042 8.1587 8.1597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4737 0.1435 ( 2802 PWs) bands (ev): -15.5947 -15.5946 -15.3963 -15.3961 -6.2496 -6.2417 -5.9185 -5.9098 -2.9735 -2.9701 -2.6027 -2.5857 -2.3391 -2.3253 -2.0980 -2.0947 5.4865 5.4898 6.3291 6.3310 7.3969 7.3973 8.3414 8.3417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4737 0.2870 ( 2822 PWs) bands (ev): -15.5324 -15.5323 -15.4565 -15.4565 -6.1919 -6.1882 -6.0637 -6.0606 -2.7777 -2.7744 -2.5337 -2.5273 -2.3917 -2.3826 -2.2249 -2.2180 5.6696 5.6725 6.1999 6.2028 8.1014 8.1029 8.7244 8.7255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3922 0.0000 ( 2816 PWs) bands (ev): -15.6633 -15.6632 -15.3295 -15.3294 -6.2057 -6.1947 -5.9446 -5.9323 -3.0074 -3.0054 -2.5088 -2.4940 -2.2831 -2.2692 -2.0944 -2.0903 5.4051 5.4104 5.5308 5.5386 7.0852 7.0874 8.2468 8.2486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3922 0.1435 ( 2817 PWs) bands (ev): -15.6319 -15.6318 -15.3618 -15.3617 -6.1876 -6.1788 -5.9649 -5.9553 -2.9839 -2.9809 -2.4840 -2.4699 -2.3914 -2.3803 -2.0945 -2.0890 5.4056 5.4104 6.0114 6.0173 7.3353 7.3371 8.3248 8.3262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3922 0.2870 ( 2830 PWs) bands (ev): -15.5492 -15.5491 -15.4460 -15.4459 -6.1247 -6.1203 -6.0328 -6.0285 -2.8750 -2.8722 -2.6527 -2.6492 -2.3373 -2.3295 -2.1797 -2.1731 5.8889 5.8947 6.3664 6.3731 7.9772 7.9794 8.5303 8.5330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2478-0.0000 ( 2824 PWs) bands (ev): -15.7355 -15.7353 -15.3181 -15.3181 -6.2197 -6.2194 -5.9117 -5.9105 -2.7279 -2.7218 -2.3252 -2.3196 -2.2732 -2.2636 -2.1236 -2.1137 5.3463 5.3554 5.4471 5.4483 7.2215 7.2232 8.7938 8.7964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2478 0.1435 ( 2816 PWs) bands (ev): -15.6972 -15.6970 -15.3596 -15.3596 -6.1809 -6.1805 -5.9260 -5.9248 -2.7779 -2.7734 -2.4296 -2.4256 -2.2669 -2.2624 -2.0735 -2.0690 5.6663 5.6753 5.7152 5.7159 7.4997 7.5018 8.6280 8.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2478 0.2870 ( 2819 PWs) bands (ev): -15.5954 -15.5953 -15.4665 -15.4664 -6.0841 -6.0835 -5.9830 -5.9820 -2.8034 -2.8005 -2.6605 -2.6580 -2.1700 -2.1673 -2.0756 -2.0730 6.2948 6.2985 6.3133 6.3227 8.2028 8.2040 8.4358 8.4375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1035-0.0000 ( 2804 PWs) bands (ev): -15.7874 -15.7872 -15.3404 -15.3403 -6.2949 -6.2904 -5.8067 -5.8008 -2.5386 -2.5311 -2.3460 -2.3391 -2.0996 -2.0922 -2.0035 -1.9984 5.3382 5.3512 5.8023 5.8124 7.4130 7.4131 8.9480 8.9614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1035 0.1435 ( 2805 PWs) bands (ev): -15.7465 -15.7464 -15.3850 -15.3850 -6.2491 -6.2453 -5.8431 -5.8382 -2.6393 -2.6344 -2.3796 -2.3757 -2.0606 -2.0516 -1.9531 -1.9434 5.4301 5.4405 6.1930 6.2014 7.6766 7.6772 8.4309 8.4368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1035 0.2870 ( 2815 PWs) bands (ev): -15.6379 -15.6378 -15.4998 -15.4998 -6.1210 -6.1186 -5.9593 -5.9564 -2.6754 -2.6723 -2.5387 -2.5358 -1.9767 -1.9643 -1.9130 -1.9012 5.9322 5.9416 6.5072 6.5154 7.9529 7.9593 8.3424 8.3490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0611-0.0000 ( 2818 PWs) bands (ev): -15.6872 -15.6871 -15.4128 -15.4127 -6.3078 -6.3058 -5.7616 -5.7587 -2.8497 -2.8440 -2.6978 -2.6915 -1.9756 -1.9699 -1.9094 -1.9064 6.3281 6.3603 6.4616 6.4936 8.0561 8.0623 8.4249 8.4293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0611 0.1435 ( 2817 PWs) bands (ev): -15.6604 -15.6603 -15.4383 -15.4382 -6.3031 -6.3005 -5.8660 -5.8625 -2.7832 -2.7655 -2.6448 -2.6223 -1.9328 -1.9227 -1.8915 -1.8834 5.8655 5.8717 6.3450 6.3475 8.0976 8.1031 8.5371 8.5439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0611 0.2870 ( 2806 PWs) bands (ev): -15.5908 -15.5907 -15.5058 -15.5058 -6.2431 -6.2397 -6.0788 -6.0751 -2.6484 -2.6258 -2.5823 -2.5575 -1.8746 -1.8662 -1.8331 -1.8227 5.5669 5.5700 5.7909 5.7939 8.2709 8.2756 8.3954 8.3978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2054-0.0000 ( 2811 PWs) bands (ev): -15.6542 -15.6542 -15.4127 -15.4126 -6.2992 -6.2953 -5.7711 -5.7664 -2.8833 -2.8677 -2.7372 -2.7121 -2.1833 -2.1679 -1.9030 -1.9001 6.2636 6.2826 6.4781 6.4948 7.5803 7.5813 8.6478 8.6526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2054 0.1435 ( 2815 PWs) bands (ev): -15.6303 -15.6303 -15.4348 -15.4347 -6.2948 -6.2911 -5.8748 -5.8708 -2.8192 -2.8047 -2.6356 -2.6119 -2.1538 -2.1429 -1.9146 -1.9119 5.9262 5.9322 6.2777 6.2792 7.9006 7.9072 8.7919 8.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2054 0.2870 ( 2814 PWs) bands (ev): -15.5685 -15.5685 -15.4937 -15.4937 -6.2388 -6.2356 -6.0823 -6.0792 -2.6655 -2.6533 -2.5494 -2.5346 -2.0638 -2.0592 -1.9524 -1.9461 5.6626 5.6670 5.8302 5.8335 8.2825 8.2888 8.5415 8.5476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3497-0.0000 ( 2800 PWs) bands (ev): -15.6186 -15.6186 -15.3735 -15.3734 -6.2593 -6.2494 -5.8537 -5.8421 -3.0402 -3.0376 -2.6706 -2.6487 -2.3271 -2.3072 -2.0316 -2.0305 5.7191 5.7291 5.9520 5.9612 7.1023 7.1042 8.1587 8.1597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3497 0.1435 ( 2802 PWs) bands (ev): -15.5947 -15.5946 -15.3963 -15.3961 -6.2496 -6.2417 -5.9185 -5.9098 -2.9735 -2.9701 -2.6027 -2.5857 -2.3391 -2.3253 -2.0980 -2.0947 5.4865 5.4898 6.3291 6.3310 7.3969 7.3973 8.3414 8.3417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3497 0.2870 ( 2822 PWs) bands (ev): -15.5324 -15.5323 -15.4565 -15.4565 -6.1919 -6.1882 -6.0637 -6.0606 -2.7777 -2.7744 -2.5337 -2.5273 -2.3917 -2.3826 -2.2249 -2.2180 5.6696 5.6725 6.1999 6.2028 8.1014 8.1029 8.7244 8.7255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4940-0.0000 ( 2782 PWs) bands (ev): -15.6072 -15.6072 -15.3242 -15.3241 -6.1928 -6.1785 -5.9753 -5.9596 -3.2298 -3.2295 -2.5680 -2.5519 -2.3103 -2.2961 -2.1244 -2.1238 5.2498 5.2551 5.4149 5.4199 6.6707 6.6718 7.7334 7.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4940 0.1435 ( 2815 PWs) bands (ev): -15.5803 -15.5803 -15.3512 -15.3511 -6.1785 -6.1673 -5.9936 -5.9818 -3.1399 -3.1396 -2.5946 -2.5847 -2.3409 -2.3333 -2.2449 -2.2432 5.2832 5.2839 5.8786 5.8794 7.0093 7.0108 7.9956 7.9956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4940 0.2870 ( 2837 PWs) bands (ev): -15.5095 -15.5095 -15.4219 -15.4219 -6.1272 -6.1228 -6.0510 -6.0472 -2.8930 -2.8928 -2.5904 -2.5890 -2.5387 -2.5338 -2.4437 -2.4397 5.8055 5.8059 6.2824 6.2832 7.8122 7.8151 8.6717 8.6738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3718-0.0000 ( 2794 PWs) bands (ev): -15.6267 -15.6266 -15.3050 -15.3050 -6.1182 -6.1180 -6.0514 -6.0507 -3.2184 -3.2171 -2.4873 -2.4861 -2.2867 -2.2813 -2.1531 -2.1475 5.1302 5.1305 5.2566 5.2601 6.6414 6.6425 7.7681 7.7689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3718 0.1435 ( 2815 PWs) bands (ev): -15.5965 -15.5964 -15.3362 -15.3362 -6.1059 -6.1057 -6.0483 -6.0477 -3.1424 -3.1409 -2.5181 -2.5167 -2.4047 -2.4006 -2.2253 -2.2210 5.4047 5.4053 5.5802 5.5836 6.9542 6.9551 8.0226 8.0231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3718 0.2870 ( 2822 PWs) bands (ev): -15.5168 -15.5168 -15.4174 -15.4173 -6.0766 -6.0762 -6.0522 -6.0517 -2.9389 -2.9369 -2.6638 -2.6611 -2.5236 -2.5215 -2.3942 -2.3913 6.0423 6.0439 6.1880 6.1913 7.7328 7.7333 8.6441 8.6455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2275-0.0000 ( 2816 PWs) bands (ev): -15.6633 -15.6632 -15.3295 -15.3294 -6.2057 -6.1947 -5.9446 -5.9323 -3.0074 -3.0054 -2.5088 -2.4940 -2.2831 -2.2692 -2.0944 -2.0903 5.4051 5.4104 5.5308 5.5386 7.0852 7.0874 8.2467 8.2486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2275 0.1435 ( 2817 PWs) bands (ev): -15.6319 -15.6318 -15.3618 -15.3617 -6.1876 -6.1788 -5.9649 -5.9553 -2.9839 -2.9809 -2.4840 -2.4699 -2.3914 -2.3803 -2.0945 -2.0890 5.4056 5.4104 6.0114 6.0173 7.3353 7.3372 8.3248 8.3262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2275 0.2870 ( 2830 PWs) bands (ev): -15.5492 -15.5491 -15.4460 -15.4459 -6.1247 -6.1203 -6.0328 -6.0285 -2.8750 -2.8722 -2.6527 -2.6492 -2.3373 -2.3295 -2.1797 -2.1731 5.8889 5.8947 6.3664 6.3731 7.9772 7.9794 8.5303 8.5330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0832-0.0000 ( 2812 PWs) bands (ev): -15.6907 -15.6906 -15.3767 -15.3766 -6.2766 -6.2693 -5.8270 -5.8180 -2.8497 -2.8463 -2.6112 -2.5991 -2.1351 -2.1227 -1.9654 -1.9601 5.9407 5.9476 6.0282 6.0331 7.8218 7.8251 8.6040 8.6096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0832 0.1435 ( 2814 PWs) bands (ev): -15.6607 -15.6606 -15.4066 -15.4065 -6.2647 -6.2586 -5.8931 -5.8858 -2.8559 -2.8496 -2.5442 -2.5319 -2.1359 -2.1308 -1.9295 -1.9249 5.5729 5.5794 6.4449 6.4490 7.9544 7.9574 8.3784 8.3815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0832 0.2870 ( 2812 PWs) bands (ev): -15.5821 -15.5821 -15.4850 -15.4849 -6.1962 -6.1922 -6.0503 -6.0460 -2.7537 -2.7479 -2.5878 -2.5811 -2.0443 -2.0366 -1.9317 -1.9232 5.6544 5.6601 6.1454 6.1496 8.2617 8.2654 8.5703 8.5721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7540 ev ! total energy = -71.67967666 Ry Harris-Foulkes estimate = -71.67967666 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.84245222 Ry hartree contribution = 14.38666200 Ry xc contribution = -23.03233913 Ry ewald contribution = -44.19154732 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file HCl.save init_run : 2.08s CPU 1.10s WALL ( 1 calls) electrons : 55.00s CPU 28.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 0.81s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.38s CPU 23.70s WALL ( 8 calls) sum_band : 8.73s CPU 4.57s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.02s WALL ( 8 calls) newd : 0.97s CPU 0.49s WALL ( 8 calls) mix_rho : 0.03s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.09s WALL ( 1275 calls) cegterg : 43.38s CPU 22.65s WALL ( 600 calls) Called by sum_band: sum_band:bec : 3.90s CPU 2.04s WALL ( 600 calls) addusdens : 0.20s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 23.81s CPU 12.57s WALL ( 2490 calls) s_psi : 1.38s CPU 0.71s WALL ( 2490 calls) g_psi : 0.09s CPU 0.03s WALL ( 1815 calls) cdiaghg : 16.36s CPU 8.42s WALL ( 2340 calls) cegterg:over : 1.08s CPU 0.55s WALL ( 1815 calls) cegterg:upda : 0.71s CPU 0.41s WALL ( 1815 calls) cegterg:last : 0.41s CPU 0.18s WALL ( 600 calls) cdiaghg:chol : 0.88s CPU 0.44s WALL ( 2340 calls) cdiaghg:inve : 0.20s CPU 0.08s WALL ( 2340 calls) cdiaghg:para : 1.02s CPU 0.56s WALL ( 4680 calls) Called by h_psi: h_psi:vloc : 20.75s CPU 11.00s WALL ( 2490 calls) h_psi:vnl : 3.02s CPU 1.55s WALL ( 2490 calls) add_vuspsi : 1.82s CPU 0.94s WALL ( 2490 calls) General routines calbec : 1.57s CPU 0.80s WALL ( 3090 calls) fft : 0.26s CPU 0.13s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 23.07s CPU 12.18s WALL ( 185244 calls) interpolate : 0.07s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 14.80s CPU 7.66s WALL ( 185550 calls) PWSCF : 59.60s CPU 34.80s WALL This run was terminated on: 15:41:43 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=