Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:23:33 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 22 6 2815 743 122 Max 56 23 8 2818 765 129 Sum 1767 735 223 90127 24135 4029 bravais-lattice index = 14 lattice parameter (alat) = 5.5482 a.u. unit-cell volume = 611.8303 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.548236 celldm(2)= 1.707425 celldm(3)= 2.098093 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 1.707425 0.000000 ) a(3) = ( 0.000000 0.000000 2.098093 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.585677 -0.000000 ) b(3) = ( 0.000000 0.000000 0.476623 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 N 5.00 14.00670 N( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8537125 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0490463 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8537125 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0490463 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8537125 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0490463 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8537125 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0490463 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1191558), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2383117), wk = 0.0062500 k( 4) = ( 0.0000000 0.1171354 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1171354 0.1191558), wk = 0.0250000 k( 6) = ( 0.0000000 0.1171354 -0.2383117), wk = 0.0125000 k( 7) = ( 0.0000000 0.2342709 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2342709 0.1191558), wk = 0.0250000 k( 9) = ( 0.0000000 0.2342709 -0.2383117), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1191558), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2383117), wk = 0.0125000 k( 13) = ( 0.1250000 0.1171354 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1171354 0.1191558), wk = 0.0500000 k( 15) = ( 0.1250000 0.1171354 -0.2383117), wk = 0.0250000 k( 16) = ( 0.1250000 0.2342709 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2342709 0.1191558), wk = 0.0500000 k( 18) = ( 0.1250000 0.2342709 -0.2383117), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1191558), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2383117), wk = 0.0125000 k( 22) = ( 0.2500000 0.1171354 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1171354 0.1191558), wk = 0.0500000 k( 24) = ( 0.2500000 0.1171354 -0.2383117), wk = 0.0250000 k( 25) = ( 0.2500000 0.2342709 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2342709 0.1191558), wk = 0.0500000 k( 27) = ( 0.2500000 0.2342709 -0.2383117), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1191558), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2383117), wk = 0.0125000 k( 31) = ( 0.3750000 0.1171354 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1171354 0.1191558), wk = 0.0500000 k( 33) = ( 0.3750000 0.1171354 -0.2383117), wk = 0.0250000 k( 34) = ( 0.3750000 0.2342709 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2342709 0.1191558), wk = 0.0500000 k( 36) = ( 0.3750000 0.2342709 -0.2383117), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1191558), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2383117), wk = 0.0062500 k( 40) = ( -0.5000000 0.1171354 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1171354 0.1191558), wk = 0.0250000 k( 42) = ( -0.5000000 0.1171354 -0.2383117), wk = 0.0125000 k( 43) = ( -0.5000000 0.2342709 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2342709 0.1191558), wk = 0.0250000 k( 45) = ( -0.5000000 0.2342709 -0.2383117), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 90127 G-vectors FFT dimensions: ( 40, 64, 80) Smooth grid: 24135 G-vectors FFT dimensions: ( 24, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 212, 50) NL pseudopotentials 0.20 Mb ( 106, 124) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2817) G-vector shells 0.01 Mb ( 1401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 212, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.19 Mb ( 124, 2, 50) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 41.99975, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 10.2 secs total energy = -251.26578769 Ry Harris-Foulkes estimate = -251.94787383 Ry estimated scf accuracy < 1.49097130 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 2.6 total cpu time spent up to now is 15.6 secs total energy = -251.69055107 Ry Harris-Foulkes estimate = -251.76159175 Ry estimated scf accuracy < 0.21233797 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.9 total cpu time spent up to now is 20.7 secs total energy = -251.69064057 Ry Harris-Foulkes estimate = -251.71474130 Ry estimated scf accuracy < 0.03968885 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-05, avg # of iterations = 3.6 total cpu time spent up to now is 28.4 secs total energy = -251.70145655 Ry Harris-Foulkes estimate = -251.72700005 Ry estimated scf accuracy < 0.08849718 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-05, avg # of iterations = 2.1 total cpu time spent up to now is 33.3 secs total energy = -251.70567155 Ry Harris-Foulkes estimate = -251.70943482 Ry estimated scf accuracy < 0.00712697 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 3.7 total cpu time spent up to now is 40.5 secs total energy = -251.70919768 Ry Harris-Foulkes estimate = -251.70894119 Ry estimated scf accuracy < 0.00203136 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 1.1 total cpu time spent up to now is 44.9 secs total energy = -251.70812138 Ry Harris-Foulkes estimate = -251.70924307 Ry estimated scf accuracy < 0.00308368 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 2.2 total cpu time spent up to now is 50.0 secs total energy = -251.70842876 Ry Harris-Foulkes estimate = -251.70847385 Ry estimated scf accuracy < 0.00012924 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 3.9 total cpu time spent up to now is 57.2 secs total energy = -251.70848152 Ry Harris-Foulkes estimate = -251.70848160 Ry estimated scf accuracy < 0.00000314 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 2.4 total cpu time spent up to now is 66.1 secs total energy = -251.70848227 Ry Harris-Foulkes estimate = -251.70848225 Ry estimated scf accuracy < 0.00000103 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.8 total cpu time spent up to now is 71.8 secs total energy = -251.70848281 Ry Harris-Foulkes estimate = -251.70848256 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 2.5 total cpu time spent up to now is 76.9 secs total energy = -251.70848297 Ry Harris-Foulkes estimate = -251.70848284 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 3.9 total cpu time spent up to now is 83.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3015 PWs) bands (ev): -14.7426 -14.7426 -14.6761 -14.6761 -3.1420 -3.1420 -3.0753 -3.0753 -1.0594 -1.0594 -0.6817 -0.6817 0.5164 0.5164 0.9872 0.9872 1.7798 1.7798 2.0004 2.0004 2.3375 2.3375 2.4330 2.4330 2.7152 2.7152 3.2771 3.2771 3.8091 3.8091 4.1167 4.1167 4.2105 4.2105 4.8557 4.8557 5.0289 5.0289 5.2899 5.2899 6.0873 6.0873 8.1849 8.1849 10.5295 10.5295 10.5701 10.5701 11.9611 11.9613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1192 ( 3017 PWs) bands (ev): -14.7323 -14.7323 -14.6853 -14.6853 -3.1507 -3.1507 -3.1033 -3.1033 -1.0197 -1.0197 -0.7453 -0.7453 0.4994 0.4994 0.7838 0.7838 1.9826 1.9826 2.0500 2.0500 2.3459 2.3459 2.4090 2.4090 2.8622 2.8622 3.2807 3.2807 3.9625 3.9625 4.1718 4.1718 4.2448 4.2448 4.9201 4.9201 5.1176 5.1176 5.4483 5.4483 5.7844 5.7844 7.6486 7.6486 10.5137 10.5137 10.5422 10.5422 11.6781 11.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2227 0.2227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2383 ( 3020 PWs) bands (ev): -14.7082 -14.7082 -14.7082 -14.7082 -3.1453 -3.1453 -3.1453 -3.1453 -0.8963 -0.8963 -0.8963 -0.8963 0.5672 0.5672 0.5672 0.5672 2.0895 2.0895 2.0895 2.0895 2.3735 2.3735 2.3735 2.3735 3.1457 3.1457 3.1457 3.1457 4.1785 4.1785 4.1785 4.1785 4.6390 4.6390 4.6390 4.6390 5.2367 5.2367 5.2367 5.2367 6.4658 6.4658 6.4658 6.4658 10.5059 10.5059 10.5059 10.5059 11.4681 11.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1171-0.0000 ( 3020 PWs) bands (ev): -14.7121 -14.7121 -14.6578 -14.6578 -3.6236 -3.6236 -3.5894 -3.5894 -0.6837 -0.6837 -0.0715 -0.0715 0.5479 0.5479 0.5995 0.5995 1.8634 1.8634 1.9562 1.9562 2.2589 2.2589 2.3122 2.3122 2.9877 2.9877 3.5733 3.5733 4.0675 4.0675 4.2986 4.2986 4.4449 4.4449 4.9439 4.9439 5.1337 5.1337 5.3120 5.3120 6.1993 6.1993 8.3029 8.3029 10.3534 10.3534 10.3857 10.3857 11.2717 11.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1171 0.1192 ( 3026 PWs) bands (ev): -14.7036 -14.7036 -14.6651 -14.6651 -3.6364 -3.6364 -3.6118 -3.6118 -0.6241 -0.6241 -0.1702 -0.1702 0.4169 0.4169 0.6453 0.6453 1.9406 1.9406 1.9838 1.9838 2.2767 2.2767 2.3128 2.3128 3.1415 3.1415 3.5585 3.5585 4.1940 4.1940 4.3599 4.3599 4.4793 4.4793 5.0040 5.0040 5.1893 5.1893 5.4450 5.4450 5.9852 5.9852 7.7754 7.7754 10.3358 10.3358 10.3592 10.3592 11.0963 11.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1171-0.2383 ( 2994 PWs) bands (ev): -14.6837 -14.6837 -14.6837 -14.6837 -3.6416 -3.6416 -3.6416 -3.6416 -0.4331 -0.4331 -0.4331 -0.4331 0.5117 0.5117 0.5117 0.5117 1.9982 1.9982 1.9982 1.9982 2.3062 2.3062 2.3062 2.3062 3.4188 3.4188 3.4188 3.4188 4.3774 4.3774 4.3774 4.3774 4.8019 4.8019 4.8019 4.8019 5.2823 5.2823 5.2823 5.2823 6.6221 6.6221 6.6221 6.6221 10.3259 10.3259 10.3259 10.3259 11.1236 11.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2343-0.0000 ( 3004 PWs) bands (ev): -14.6552 -14.6552 -14.6341 -14.6341 -4.1814 -4.1814 -4.1704 -4.1704 -0.2979 -0.2979 0.0614 0.0614 0.6577 0.6577 0.7617 0.7617 1.8496 1.8496 1.8630 1.8630 2.2283 2.2283 2.2475 2.2475 3.3568 3.3568 3.6624 3.6624 4.4268 4.4268 4.5485 4.5485 4.7726 4.7726 5.0127 5.0127 5.3106 5.3106 5.3577 5.3577 7.3670 7.3670 8.9657 8.9657 9.6657 9.6657 10.0618 10.0618 10.0783 10.0783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2343 0.1192 ( 3000 PWs) bands (ev): -14.6515 -14.6515 -14.6366 -14.6366 -4.1965 -4.1965 -4.1886 -4.1886 -0.2752 -0.2752 -0.0277 -0.0277 0.6816 0.6816 0.8064 0.8064 1.8489 1.8489 1.8588 1.8588 2.2422 2.2422 2.2545 2.2545 3.4397 3.4397 3.6500 3.6500 4.5307 4.5307 4.5947 4.5947 4.8350 4.8350 5.0754 5.0754 5.3398 5.3398 5.4080 5.4080 7.2637 7.2637 8.4125 8.4125 9.7547 9.7547 10.0410 10.0410 10.0564 10.0564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2343-0.2383 ( 2994 PWs) bands (ev): -14.6433 -14.6433 -14.6433 -14.6433 -4.2090 -4.2090 -4.2090 -4.2090 -0.1827 -0.1827 -0.1827 -0.1827 0.7759 0.7759 0.7759 0.7759 1.8510 1.8510 1.8510 1.8510 2.2585 2.2585 2.2585 2.2585 3.5757 3.5757 3.5757 3.5757 4.6219 4.6219 4.6219 4.6219 5.0499 5.0499 5.0499 5.0499 5.4272 5.4272 5.4272 5.4272 7.4955 7.4955 7.4955 7.4955 9.9928 9.9928 9.9928 9.9928 10.1019 10.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.0000 ( 2999 PWs) bands (ev): -14.6992 -14.6992 -14.6377 -14.6377 -3.0666 -3.0666 -3.0039 -3.0039 -0.9970 -0.9970 -0.6412 -0.6412 0.5728 0.5728 1.0173 1.0173 1.7561 1.7561 1.8385 1.8385 2.3984 2.3984 2.4973 2.4973 2.8230 2.8230 3.2832 3.2832 3.8103 3.8103 4.0317 4.0317 4.1288 4.1288 4.7850 4.7850 4.9361 4.9361 5.2289 5.2289 6.0541 6.0541 8.1956 8.1956 10.1675 10.1675 10.2079 10.2079 12.0861 12.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1192 ( 3006 PWs) bands (ev): -14.6897 -14.6897 -14.6462 -14.6462 -3.0731 -3.0731 -3.0272 -3.0272 -0.9575 -0.9575 -0.7006 -0.7006 0.5703 0.5703 0.8414 0.8414 1.8638 1.8638 1.8984 1.8984 2.4342 2.4342 2.5170 2.5170 2.9201 2.9201 3.2690 3.2690 3.8939 3.8939 4.0613 4.0613 4.1887 4.1887 4.8091 4.8091 4.9582 4.9582 5.3949 5.3949 5.9174 5.9174 7.6891 7.6891 10.1990 10.1990 10.2469 10.2469 11.8119 11.8119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2383 ( 3002 PWs) bands (ev): -14.6675 -14.6675 -14.6675 -14.6675 -3.0730 -3.0730 -3.0571 -3.0571 -0.8460 -0.8460 -0.8342 -0.8342 0.6371 0.6371 0.6501 0.6501 1.9204 1.9204 1.9215 1.9215 2.4931 2.4931 2.5214 2.5214 3.1421 3.1421 3.1449 3.1449 4.0140 4.0140 4.0623 4.0623 4.3873 4.3873 4.7289 4.7289 4.9888 4.9888 5.2610 5.2610 6.6060 6.6060 6.6297 6.6297 10.2439 10.2439 10.2660 10.2660 11.6583 11.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1171-0.0000 ( 3008 PWs) bands (ev): -14.6694 -14.6694 -14.6191 -14.6191 -3.5510 -3.5510 -3.5187 -3.5187 -0.6157 -0.6157 -0.0395 -0.0395 0.5779 0.5779 0.6403 0.6403 1.7387 1.7387 1.8157 1.8157 2.3687 2.3687 2.4901 2.4901 3.0602 3.0602 3.5616 3.5616 4.0463 4.0463 4.2080 4.2080 4.4052 4.4052 4.8677 4.8677 5.0139 5.0139 5.2512 5.2512 6.1865 6.1865 8.3145 8.3145 9.9791 9.9791 10.0206 10.0206 11.3309 11.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1171 0.1192 ( 3012 PWs) bands (ev): -14.6615 -14.6615 -14.6259 -14.6259 -3.5613 -3.5613 -3.5374 -3.5374 -0.5555 -0.5555 -0.1333 -0.1333 0.4825 0.4825 0.6775 0.6775 1.7582 1.7582 1.8269 1.8269 2.4317 2.4317 2.5097 2.5097 3.1688 3.1688 3.5395 3.5395 4.1110 4.1110 4.2450 4.2450 4.4544 4.4544 4.8918 4.8918 5.0259 5.0259 5.3721 5.3721 6.1247 6.1247 7.8187 7.8187 9.9980 9.9980 10.0624 10.0624 11.2167 11.2167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1171-0.2383 ( 3014 PWs) bands (ev): -14.6432 -14.6432 -14.6432 -14.6432 -3.5681 -3.5681 -3.5594 -3.5594 -0.3784 -0.3784 -0.3663 -0.3663 0.5612 0.5612 0.5699 0.5699 1.7993 1.7993 1.8035 1.8035 2.5023 2.5023 2.5086 2.5086 3.3797 3.3797 3.4293 3.4293 4.2195 4.2195 4.2486 4.2486 4.6333 4.6333 4.8110 4.8110 5.0705 5.0705 5.2569 5.2569 6.7767 6.7767 6.7900 6.7900 10.0423 10.0423 10.0719 10.0719 11.2930 11.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2343-0.0000 ( 3014 PWs) bands (ev): -14.6141 -14.6141 -14.5946 -14.5946 -4.1100 -4.1100 -4.0995 -4.0995 -0.2290 -0.2290 0.1190 0.1190 0.6478 0.6478 0.7336 0.7336 1.6683 1.6683 1.7490 1.7490 2.4527 2.4527 2.5059 2.5059 3.3741 3.3741 3.6581 3.6581 4.3707 4.3707 4.4468 4.4468 4.7585 4.7585 5.0046 5.0046 5.1508 5.1508 5.2303 5.2303 7.3975 7.3975 8.9682 8.9682 9.4589 9.4589 9.6553 9.6553 9.9794 9.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2343 0.1192 ( 3009 PWs) bands (ev): -14.6107 -14.6107 -14.5968 -14.5968 -4.1224 -4.1224 -4.1147 -4.1147 -0.1980 -0.1980 0.0461 0.0461 0.6567 0.6567 0.7650 0.7650 1.6779 1.6779 1.7352 1.7352 2.4705 2.4705 2.5108 2.5108 3.4411 3.4411 3.6452 3.6452 4.4186 4.4186 4.4788 4.4788 4.8261 4.8261 5.0287 5.0287 5.1825 5.1825 5.2793 5.2793 7.3707 7.3707 8.4769 8.4769 9.5155 9.5155 9.6937 9.6937 10.0155 10.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2343-0.2383 ( 3006 PWs) bands (ev): -14.6032 -14.6032 -14.6032 -14.6032 -4.1334 -4.1334 -4.1310 -4.1310 -0.1020 -0.1020 -0.0925 -0.0925 0.7231 0.7231 0.7394 0.7394 1.7024 1.7024 1.7060 1.7060 2.4987 2.4987 2.5024 2.5024 3.5421 3.5421 3.5955 3.5955 4.4769 4.4769 4.4971 4.4971 4.9869 4.9869 4.9949 4.9949 5.2440 5.2440 5.2840 5.2840 7.6776 7.6776 7.6821 7.6821 9.6087 9.6087 9.6696 9.6696 10.2236 10.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0329 0.0329 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 3002 PWs) bands (ev): -14.5911 -14.5911 -14.5438 -14.5438 -2.8713 -2.8713 -2.8207 -2.8207 -0.8454 -0.8454 -0.5352 -0.5352 0.7189 0.7189 1.0721 1.0721 1.1084 1.1084 1.1700 1.1700 2.7080 2.7080 2.8722 2.8722 3.0388 3.0388 3.2745 3.2745 3.8427 3.8427 4.1031 4.1031 4.3646 4.3646 4.6240 4.6240 4.7602 4.7602 5.4393 5.4393 5.9827 5.9827 8.2857 8.2857 9.4506 9.4506 9.5050 9.5050 11.9479 11.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1192 ( 2999 PWs) bands (ev): -14.5840 -14.5840 -14.5505 -14.5505 -2.8728 -2.8728 -2.8319 -2.8319 -0.8058 -0.8058 -0.5857 -0.5857 0.7383 0.7383 0.9184 0.9184 1.1547 1.1547 1.2983 1.2983 2.6757 2.6757 2.8818 2.8818 3.0595 3.0595 3.2289 3.2289 3.8596 3.8596 4.1217 4.1217 4.3556 4.3556 4.5760 4.5760 4.8280 4.8280 5.4507 5.4507 6.1884 6.1884 7.8259 7.8259 9.5767 9.5767 9.6747 9.6747 11.9137 11.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2383 ( 3010 PWs) bands (ev): -14.5670 -14.5670 -14.5670 -14.5670 -2.8728 -2.8728 -2.8447 -2.8447 -0.7096 -0.7096 -0.6930 -0.6930 0.7822 0.7822 0.8150 0.8150 1.2637 1.2637 1.2734 1.2734 2.7064 2.7064 2.8375 2.8375 3.1164 3.1164 3.1665 3.1665 3.9169 3.9169 4.1280 4.1280 4.3475 4.3475 4.4552 4.4552 5.0250 5.0250 5.2572 5.2572 6.9424 6.9424 6.9869 6.9869 9.7373 9.7373 9.7580 9.7580 12.0336 12.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1171-0.0000 ( 3024 PWs) bands (ev): -14.5630 -14.5630 -14.5243 -14.5243 -3.3675 -3.3675 -3.3415 -3.3415 -0.4533 -0.4533 0.0356 0.0356 0.5885 0.5885 0.7030 0.7030 1.0811 1.0811 1.2970 1.2970 2.8847 2.8847 3.0327 3.0327 3.1844 3.1844 3.4776 3.4776 4.0773 4.0773 4.3347 4.3347 4.5150 4.5150 4.6548 4.6548 4.7813 4.7813 5.4026 5.4026 6.1805 6.1805 8.3512 8.3512 9.2629 9.2629 9.3056 9.3056 11.3239 11.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1171 0.1192 ( 3015 PWs) bands (ev): -14.5571 -14.5571 -14.5298 -14.5298 -3.3717 -3.3717 -3.3503 -3.3503 -0.3942 -0.3942 -0.0504 -0.0504 0.5919 0.5919 0.7324 0.7324 1.1085 1.1085 1.2682 1.2682 2.8831 2.8831 3.0292 3.0292 3.2125 3.2125 3.4493 3.4493 4.1194 4.1194 4.3265 4.3265 4.4578 4.4578 4.6194 4.6194 4.8711 4.8711 5.3847 5.3847 6.4058 6.4058 7.9261 7.9261 9.3369 9.3369 9.4863 9.4863 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1171-0.2383 ( 3018 PWs) bands (ev): -14.5432 -14.5432 -14.5432 -14.5432 -3.3752 -3.3752 -3.3598 -3.3598 -0.2481 -0.2481 -0.2247 -0.2247 0.6605 0.6605 0.6934 0.6934 1.1839 1.1839 1.1899 1.1899 2.9270 2.9270 2.9761 2.9761 3.2751 3.2751 3.4094 3.4094 4.2479 4.2479 4.2603 4.2603 4.4105 4.4105 4.5281 4.5281 5.0517 5.0517 5.2206 5.2206 7.1119 7.1119 7.1382 7.1382 9.4971 9.4971 9.5301 9.5301 11.6156 11.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2343-0.0000 ( 3032 PWs) bands (ev): -14.5121 -14.5121 -14.4971 -14.4971 -3.9330 -3.9330 -3.9244 -3.9244 -0.0755 -0.0755 0.2325 0.2325 0.4569 0.4569 0.4901 0.4901 1.3340 1.3340 1.4955 1.4955 3.0949 3.0949 3.1590 3.1590 3.4204 3.4204 3.6516 3.6516 4.3687 4.3687 4.4729 4.4729 4.7812 4.7812 4.8331 4.8331 4.8969 4.8969 5.1946 5.1946 7.4496 7.4496 8.5687 8.5687 8.8388 8.8388 9.1209 9.1209 10.1118 10.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2343 0.1192 ( 3021 PWs) bands (ev): -14.5096 -14.5096 -14.4990 -14.4990 -3.9385 -3.9385 -3.9317 -3.9317 -0.0245 -0.0245 0.2103 0.2103 0.4296 0.4296 0.5213 0.5213 1.3428 1.3428 1.4553 1.4553 3.0831 3.0831 3.1370 3.1370 3.4718 3.4718 3.6409 3.6409 4.3785 4.3785 4.4641 4.4641 4.7245 4.7245 4.8031 4.8031 5.0131 5.0131 5.2064 5.2064 7.5711 7.5711 8.4418 8.4418 8.8280 8.8280 9.1584 9.1584 10.1723 10.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2343-0.2383 ( 3004 PWs) bands (ev): -14.5040 -14.5040 -14.5040 -14.5040 -3.9436 -3.9436 -3.9394 -3.9394 0.0795 0.0795 0.1183 0.1183 0.4609 0.4609 0.5104 0.5104 1.3775 1.3775 1.3881 1.3881 3.0784 3.0784 3.1143 3.1143 3.5438 3.5438 3.6092 3.6092 4.4221 4.4221 4.4241 4.4241 4.7258 4.7258 4.7736 4.7736 5.1118 5.1118 5.1494 5.1494 7.9830 7.9830 8.0000 8.0000 8.9934 8.9934 9.0614 9.0614 10.4533 10.4538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 3014 PWs) bands (ev): -14.4759 -14.4759 -14.4502 -14.4502 -2.6502 -2.6502 -2.6208 -2.6208 -0.6522 -0.6522 -0.4091 -0.4091 0.3982 0.3982 0.5247 0.5247 0.8952 0.8952 1.0903 1.0903 2.5540 2.5540 2.6236 2.6236 3.0803 3.0803 3.2491 3.2491 4.0429 4.0429 4.0937 4.0937 4.7067 4.7067 5.0081 5.0081 5.2374 5.2374 5.8774 5.8774 6.7658 6.7658 8.7216 8.7216 8.8419 8.8419 8.9035 8.9035 11.3627 11.3627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.1192 ( 2998 PWs) bands (ev): -14.4722 -14.4722 -14.4540 -14.4540 -2.6488 -2.6488 -2.6164 -2.6164 -0.6149 -0.6149 -0.4452 -0.4452 0.4159 0.4159 0.4967 0.4967 0.9863 0.9863 1.1633 1.1633 2.4800 2.4800 2.6045 2.6045 3.0071 3.0071 3.1500 3.1500 3.8144 3.8144 4.1828 4.1828 4.6676 4.6676 4.9003 4.9003 5.4051 5.4051 5.8950 5.8950 7.0331 7.0331 8.2454 8.2454 9.0803 9.0803 9.2893 9.2893 11.5209 11.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.2383 ( 3004 PWs) bands (ev): -14.4632 -14.4632 -14.4632 -14.4632 -2.6475 -2.6475 -2.6119 -2.6119 -0.5362 -0.5362 -0.5224 -0.5224 0.4417 0.4417 0.4659 0.4659 1.1492 1.1492 1.1669 1.1669 2.4337 2.4337 2.5328 2.5328 2.9742 2.9742 3.0236 3.0236 3.7416 3.7416 4.1225 4.1225 4.6476 4.6476 4.8017 4.8017 5.6882 5.6882 5.7439 5.7439 7.6067 7.6067 7.7127 7.7127 9.3593 9.3593 9.4157 9.4157 11.9479 11.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8614 0.8614 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1171-0.0000 ( 3010 PWs) bands (ev): -14.4502 -14.4502 -14.4292 -14.4292 -3.1687 -3.1687 -3.1539 -3.1539 -0.2778 -0.2778 0.0896 0.0896 0.3248 0.3248 0.3889 0.3889 0.9056 0.9056 1.0242 1.0242 2.8614 2.8614 2.9263 2.9263 3.2072 3.2072 3.3843 3.3843 4.2638 4.2638 4.4007 4.4007 4.7598 4.7598 5.0274 5.0274 5.2236 5.2236 5.9217 5.9217 6.7120 6.7120 8.2804 8.2804 8.6429 8.6429 9.0550 9.0550 11.0632 11.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1171 0.1192 ( 3016 PWs) bands (ev): -14.4472 -14.4472 -14.4323 -14.4323 -3.1678 -3.1678 -3.1505 -3.1505 -0.2332 -0.2332 0.0112 0.0112 0.3557 0.3557 0.4710 0.4710 0.9284 0.9284 1.0201 1.0201 2.7901 2.7901 2.9110 2.9110 3.1493 3.1493 3.3182 3.3182 4.1736 4.1736 4.3149 4.3149 4.7754 4.7754 4.9091 4.9091 5.3861 5.3861 5.8669 5.8669 7.0448 7.0448 8.1170 8.1170 8.7992 8.7992 9.1913 9.1913 11.2227 11.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1171-0.2383 ( 3020 PWs) bands (ev): -14.4398 -14.4398 -14.4398 -14.4398 -3.1667 -3.1667 -3.1473 -3.1473 -0.1449 -0.1449 -0.0998 -0.0998 0.4296 0.4296 0.4993 0.4993 0.9764 0.9764 0.9917 0.9917 2.7787 2.7787 2.8006 2.8006 3.1351 3.1351 3.2534 3.2534 4.1571 4.1571 4.1821 4.1821 4.7782 4.7782 4.7946 4.7946 5.6495 5.6495 5.6995 5.6995 7.6219 7.6219 7.7100 7.7100 9.0925 9.0925 9.1764 9.1764 11.6858 11.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6707 0.6707 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2343-0.0000 ( 3030 PWs) bands (ev): -14.4054 -14.4054 -14.3972 -14.3972 -3.7474 -3.7474 -3.7426 -3.7426 -0.1105 -0.1105 -0.0330 -0.0330 0.2828 0.2828 0.3861 0.3861 1.2933 1.2933 1.4146 1.4146 3.2156 3.2156 3.2338 3.2338 3.4524 3.4524 3.5537 3.5537 4.5470 4.5470 4.6241 4.6241 4.9481 4.9481 5.0269 5.0269 5.4464 5.4464 5.8019 5.8019 7.3193 7.3193 7.7868 7.7868 8.3171 8.3171 9.0120 9.0120 10.5717 10.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2343 0.1192 ( 3033 PWs) bands (ev): -14.4042 -14.4042 -14.3984 -14.3984 -3.7460 -3.7460 -3.7409 -3.7409 -0.0835 -0.0835 -0.0147 -0.0147 0.3114 0.3114 0.4139 0.4139 1.2754 1.2754 1.3613 1.3613 3.1287 3.1287 3.2027 3.2027 3.4786 3.4786 3.5518 3.5518 4.4507 4.4507 4.5796 4.5796 4.8673 4.8673 4.9456 4.9456 5.5600 5.5600 5.7917 5.7917 7.5435 7.5435 7.9234 7.9234 8.4399 8.4399 9.0509 9.0509 10.5823 10.5823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2343-0.2383 ( 3036 PWs) bands (ev): -14.4014 -14.4014 -14.4014 -14.4014 -3.7446 -3.7446 -3.7393 -3.7393 -0.0485 -0.0485 -0.0105 -0.0105 0.3746 0.3746 0.4211 0.4211 1.2657 1.2657 1.2896 1.2896 3.0658 3.0658 3.1616 3.1616 3.5033 3.5033 3.5489 3.5489 4.3671 4.3671 4.5281 4.5281 4.7918 4.7918 4.8785 4.8785 5.6923 5.6923 5.7338 5.7338 7.8909 7.8909 7.9237 7.9237 8.7806 8.7806 8.8753 8.8753 10.7964 10.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.0000 ( 3020 PWs) bands (ev): -14.4187 -14.4187 -14.4187 -14.4187 -2.5404 -2.5404 -2.5404 -2.5404 -0.4371 -0.4371 -0.4371 -0.4371 0.1670 0.1670 0.1670 0.1670 1.0287 1.0287 1.0287 1.0287 2.4312 2.4312 2.4312 2.4312 3.1639 3.1639 3.1639 3.1639 4.0484 4.0484 4.0484 4.0484 4.9317 4.9317 4.9317 4.9317 5.8010 5.8010 5.8010 5.8010 8.5426 8.5426 8.5426 8.5426 8.9191 8.9191 8.9191 8.9191 11.0336 11.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.1192 ( 3016 PWs) bands (ev): -14.4189 -14.4189 -14.4189 -14.4189 -2.5468 -2.5468 -2.5199 -2.5199 -0.4262 -0.4262 -0.4214 -0.4214 0.1483 0.1483 0.1670 0.1670 1.1244 1.1244 1.1382 1.1382 2.3398 2.3398 2.4347 2.4347 3.0109 3.0109 3.0503 3.0503 3.7927 3.7927 4.1098 4.1098 4.7471 4.7471 4.9250 4.9250 5.9627 5.9627 5.9745 5.9745 8.3191 8.3191 8.5928 8.5928 9.1954 9.1954 9.4578 9.4578 10.9475 10.9481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000-0.2383 ( 3020 PWs) bands (ev): -14.4191 -14.4191 -14.4191 -14.4191 -2.5454 -2.5454 -2.5071 -2.5071 -0.4151 -0.4151 -0.4074 -0.4074 0.1377 0.1377 0.1639 0.1639 1.2381 1.2381 1.2703 1.2703 2.2677 2.2677 2.3614 2.3614 2.8650 2.8650 2.9223 2.9223 3.7044 3.7044 4.0492 4.0492 4.6808 4.6808 4.8291 4.8291 6.1019 6.1019 6.1162 6.1162 8.3215 8.3215 8.5929 8.5929 9.5536 9.5536 9.8047 9.8047 10.8419 10.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1171 0.0000 ( 3022 PWs) bands (ev): -14.3956 -14.3956 -14.3955 -14.3955 -3.0770 -3.0770 -3.0764 -3.0764 -0.1138 -0.1138 -0.0952 -0.0952 0.2018 0.2018 0.2261 0.2261 0.9512 0.9512 0.9780 0.9780 2.7712 2.7712 2.7803 2.7803 3.2041 3.2041 3.3374 3.3374 4.2360 4.2360 4.3603 4.3603 4.9794 4.9794 4.9884 4.9884 5.8641 5.8641 5.8842 5.8842 7.8851 7.8851 8.1018 8.1018 8.8273 8.8273 8.8969 8.8969 11.2034 11.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1171 0.1192 ( 3020 PWs) bands (ev): -14.3958 -14.3958 -14.3957 -14.3957 -3.0780 -3.0780 -3.0634 -3.0634 -0.1515 -0.1515 -0.0174 -0.0174 0.1308 0.1308 0.3331 0.3331 0.9574 0.9574 1.0385 1.0385 2.6878 2.6878 2.7769 2.7769 3.0982 3.0982 3.2446 3.2446 4.1527 4.1527 4.2374 4.2374 4.8620 4.8620 4.9225 4.9225 6.0083 6.0083 6.0362 6.0362 7.9283 7.9283 8.2484 8.2484 8.8511 8.8511 9.2906 9.2906 11.0982 11.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1171-0.2383 ( 3036 PWs) bands (ev): -14.3959 -14.3959 -14.3959 -14.3959 -3.0750 -3.0750 -3.0543 -3.0543 -0.1322 -0.1322 -0.0622 -0.0622 0.2337 0.2337 0.3229 0.3229 1.0395 1.0395 1.0456 1.0456 2.6528 2.6528 2.6624 2.6624 3.0385 3.0385 3.1563 3.1563 4.1064 4.1064 4.1132 4.1132 4.8015 4.8015 4.8208 4.8208 6.1407 6.1407 6.1437 6.1437 8.0521 8.0521 8.2863 8.2863 9.1628 9.1628 9.4220 9.4220 11.1433 11.1433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2343 0.0000 ( 3020 PWs) bands (ev): -14.3575 -14.3575 -14.3573 -14.3573 -3.6665 -3.6665 -3.6662 -3.6662 -0.2515 -0.2515 -0.2508 -0.2508 0.3717 0.3717 0.3754 0.3754 1.3452 1.3452 1.3745 1.3745 3.1737 3.1737 3.1849 3.1849 3.4026 3.4026 3.4908 3.4908 4.4840 4.4840 4.5621 4.5621 5.0589 5.0589 5.0768 5.0768 6.4729 6.4729 6.4837 6.4837 7.0155 7.0155 7.2183 7.2183 8.6072 8.6072 8.6555 8.6555 11.5349 11.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2343 0.1192 ( 3022 PWs) bands (ev): -14.3576 -14.3576 -14.3575 -14.3575 -3.6633 -3.6633 -3.6592 -3.6592 -0.2477 -0.2477 -0.2229 -0.2229 0.4033 0.4033 0.4476 0.4476 1.2977 1.2977 1.3363 1.3363 3.0741 3.0741 3.1436 3.1436 3.4134 3.4134 3.4899 3.4899 4.3722 4.3722 4.5190 4.5190 4.9055 4.9055 4.9632 4.9632 6.4853 6.4853 6.5339 6.5339 7.2405 7.2405 7.4472 7.4472 8.6835 8.6835 8.9320 8.9320 11.3258 11.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2343-0.2383 ( 3036 PWs) bands (ev): -14.3578 -14.3578 -14.3578 -14.3578 -3.6590 -3.6590 -3.6533 -3.6533 -0.2317 -0.2317 -0.2097 -0.2097 0.4728 0.4728 0.5022 0.5022 1.2490 1.2490 1.2795 1.2795 2.9899 2.9899 3.0910 3.0910 3.4257 3.4257 3.4903 3.4903 4.2673 4.2673 4.4571 4.4571 4.7929 4.7929 4.8721 4.8721 6.5190 6.5190 6.5375 6.5375 7.5404 7.5404 7.5806 7.5806 8.9352 8.9352 9.0481 9.0481 11.2294 11.2294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6316 ev ! total energy = -251.70848310 Ry Harris-Foulkes estimate = -251.70848297 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.94673387 Ry hartree contribution = 46.67035902 Ry xc contribution = -85.72164903 Ry ewald contribution = -180.71037557 Ry smearing contrib. (-TS) = -0.00008365 Ry convergence has been achieved in 13 iterations Writing output data file AuN2.save init_run : 2.71s CPU 3.10s WALL ( 1 calls) electrons : 77.96s CPU 79.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.33s WALL ( 1 calls) potinit : 0.07s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 65.99s CPU 66.78s WALL ( 13 calls) sum_band : 10.25s CPU 10.37s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.12s WALL ( 14 calls) newd : 1.56s CPU 1.58s WALL ( 14 calls) mix_rho : 0.08s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.12s WALL ( 1215 calls) cegterg : 63.97s CPU 64.67s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.72s WALL ( 585 calls) addusdens : 0.66s CPU 0.66s WALL ( 13 calls) Called by *egterg: h_psi : 46.03s CPU 47.32s WALL ( 2246 calls) s_psi : 2.94s CPU 2.94s WALL ( 2246 calls) g_psi : 0.04s CPU 0.07s WALL ( 1616 calls) cdiaghg : 11.03s CPU 10.63s WALL ( 2201 calls) cegterg:over : 2.33s CPU 2.07s WALL ( 1616 calls) cegterg:upda : 0.36s CPU 0.78s WALL ( 1616 calls) cegterg:last : 0.17s CPU 0.37s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 42.50s CPU 43.13s WALL ( 2246 calls) h_psi:vnl : 3.51s CPU 4.13s WALL ( 2246 calls) add_vuspsi : 1.58s CPU 2.05s WALL ( 2246 calls) General routines calbec : 2.63s CPU 2.68s WALL ( 2831 calls) fft : 0.32s CPU 0.35s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 49.89s CPU 48.78s WALL ( 369744 calls) interpolate : 0.09s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 47.12s CPU 37.34s WALL ( 370270 calls) PWSCF : 1m24.36s CPU 1m28.00s WALL This run was terminated on: 16:25: 1 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=