Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 11 3 771 300 49 Max 22 12 4 778 316 58 Sum 769 421 121 27845 11055 1895 bravais-lattice index = 14 lattice parameter (alat) = 5.8693 a.u. unit-cell volume = 278.8633 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.869300 celldm(2)= 1.000000 celldm(3)= 1.592582 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.592582 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.627911 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1255822), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2511645), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1255822), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2511645), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1255822), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2511645), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1255822), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2511645), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1255822), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2511645), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1255822), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2511645), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1255822), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2511645), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1255822), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2511645), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1255822), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2511645), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1255822), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2511645), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1255822), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2511645), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1255822), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2511645), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1255822), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2511645), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1255822), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2511645), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1255822), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2511645), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1255822), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2511645), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1255822), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2511645), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1255822), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2511645), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1255822), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2511645), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 27845 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 11055 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 76, 38) NL pseudopotentials 0.05 Mb ( 38, 82) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 776) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 76, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 82, 2, 38) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 29.99830, renormalised to 30.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 18.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.5 secs total energy = -293.38997592 Ry Harris-Foulkes estimate = -293.96571826 Ry estimated scf accuracy < 0.74085901 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.3 total cpu time spent up to now is 7.2 secs total energy = -293.39066054 Ry Harris-Foulkes estimate = -294.21916115 Ry estimated scf accuracy < 2.00963571 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.6 secs total energy = -293.77154391 Ry Harris-Foulkes estimate = -293.79115528 Ry estimated scf accuracy < 0.04371868 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs total energy = -293.77908814 Ry Harris-Foulkes estimate = -293.77932884 Ry estimated scf accuracy < 0.00099359 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 4.4 total cpu time spent up to now is 14.7 secs total energy = -293.77925261 Ry Harris-Foulkes estimate = -293.77930521 Ry estimated scf accuracy < 0.00010273 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 2.2 total cpu time spent up to now is 16.7 secs total energy = -293.77927396 Ry Harris-Foulkes estimate = -293.77927436 Ry estimated scf accuracy < 0.00000170 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 2.6 total cpu time spent up to now is 19.1 secs total energy = -293.77927441 Ry Harris-Foulkes estimate = -293.77927444 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1387 PWs) bands (ev): -49.2703 -49.2703 -49.2024 -49.2024 -22.1495 -22.1495 -21.9286 -21.9286 -13.7888 -13.7888 -13.2154 -13.2154 -13.0832 -13.0832 -13.0221 -13.0221 5.4305 5.4305 11.5960 11.5960 14.7554 14.7554 14.8451 14.8451 15.3258 15.3258 18.3605 18.3605 18.6695 18.6695 19.2107 19.2107 19.5465 19.5465 19.7941 19.7941 20.7694 20.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1256 ( 1364 PWs) bands (ev): -49.2638 -49.2638 -49.2088 -49.2088 -22.1277 -22.1277 -21.9490 -21.9490 -13.7217 -13.7217 -13.2026 -13.2026 -13.1006 -13.1006 -13.0957 -13.0957 5.5862 5.5862 11.3199 11.3199 14.6697 14.6697 14.7593 14.7593 15.5905 15.5905 17.9659 17.9659 18.4063 18.4063 18.8376 18.8376 19.9466 19.9466 20.1658 20.1658 21.2875 21.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2512 ( 1376 PWs) bands (ev): -49.2468 -49.2468 -49.2259 -49.2259 -22.0724 -22.0724 -22.0036 -22.0036 -13.5443 -13.5443 -13.2979 -13.2979 -13.1707 -13.1707 -13.1283 -13.1283 5.8652 5.8652 10.8613 10.8613 14.5458 14.5458 14.6362 14.6362 16.2700 16.2700 17.1603 17.1603 18.0572 18.0572 18.4192 18.4192 20.9972 20.9972 21.1933 21.1933 21.8815 21.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9789 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1381 PWs) bands (ev): -49.2642 -49.2642 -49.2000 -49.2000 -22.1569 -22.1569 -21.9489 -21.9489 -13.7800 -13.7800 -13.2675 -13.2675 -13.1479 -13.1479 -13.0440 -13.0440 5.6602 5.6602 11.9339 11.9339 13.8318 13.8318 14.8320 14.8320 15.8501 15.8501 17.9574 17.9574 18.4811 18.4811 19.1503 19.1503 19.2575 19.2575 19.4915 19.4915 21.2250 21.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3290 0.3290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1256 ( 1370 PWs) bands (ev): -49.2580 -49.2580 -49.2061 -49.2061 -22.1368 -22.1368 -21.9682 -21.9682 -13.7188 -13.7188 -13.2541 -13.2541 -13.1872 -13.1872 -13.0890 -13.0890 5.7957 5.7957 11.6400 11.6400 13.9937 13.9937 14.6755 14.6755 15.9899 15.9899 17.6208 17.6208 18.2310 18.2310 19.0608 19.0608 19.4323 19.4323 20.1362 20.1362 21.6403 21.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283 0.2512 ( 1368 PWs) bands (ev): -49.2420 -49.2420 -49.2222 -49.2222 -22.0846 -22.0846 -22.0196 -22.0196 -13.5586 -13.5586 -13.3398 -13.3398 -13.2109 -13.2109 -13.1560 -13.1560 6.0249 6.0249 11.2138 11.2138 14.1903 14.1903 14.6164 14.6164 16.3417 16.3417 16.9760 16.9760 17.7472 17.7472 18.6444 18.6444 20.5771 20.5771 21.1544 21.1544 21.7880 21.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0000 ( 1377 PWs) bands (ev): -49.2482 -49.2482 -49.1943 -49.1943 -22.1744 -22.1744 -22.0026 -22.0026 -13.7583 -13.7583 -13.3874 -13.3874 -13.3217 -13.3217 -13.0920 -13.0920 6.2244 6.2244 12.5629 12.5629 12.9638 12.9638 14.7939 14.7939 15.8775 15.8775 16.8336 16.8336 17.8949 17.8949 19.3224 19.3224 19.9484 19.9484 20.3089 20.3089 21.9200 21.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.1256 ( 1372 PWs) bands (ev): -49.2430 -49.2430 -49.1995 -49.1995 -22.1580 -22.1580 -22.0189 -22.0189 -13.7147 -13.7147 -13.3786 -13.3786 -13.3528 -13.3528 -13.1179 -13.1179 6.3209 6.3209 12.1229 12.1229 13.2585 13.2585 14.6634 14.6634 15.9237 15.9237 16.8724 16.8724 17.9267 17.9267 19.7576 19.7576 19.9954 19.9954 20.3704 20.3704 22.0504 22.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.2512 ( 1368 PWs) bands (ev): -49.2296 -49.2296 -49.2129 -49.2129 -22.1156 -22.1156 -22.0613 -22.0613 -13.6113 -13.6113 -13.4715 -13.4715 -13.2949 -13.2949 -13.1939 -13.1939 6.4205 6.4205 11.9366 11.9366 13.5135 13.5135 14.7068 14.7068 16.2652 16.2652 16.4158 16.4158 17.4866 17.4866 19.4969 19.4969 20.5254 20.5254 21.2666 21.2666 21.4596 21.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 1367 PWs) bands (ev): -49.2284 -49.2284 -49.1894 -49.1894 -22.1900 -22.1900 -22.0688 -22.0688 -13.7417 -13.7417 -13.5261 -13.5261 -13.4853 -13.4853 -13.1539 -13.1539 6.8079 6.8079 11.9756 11.9756 13.6735 13.6735 14.6152 14.6152 15.2901 15.2901 16.5098 16.5098 17.6961 17.6961 20.2299 20.2299 21.0088 21.0088 21.6745 21.6745 22.4238 22.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1256 ( 1378 PWs) bands (ev): -49.2248 -49.2248 -49.1932 -49.1932 -22.1787 -22.1787 -22.0811 -22.0811 -13.7293 -13.7293 -13.5675 -13.5675 -13.4449 -13.4449 -13.1652 -13.1652 6.8693 6.8693 11.7167 11.7167 13.7091 13.7091 14.5984 14.5984 15.3156 15.3156 16.7551 16.7551 17.9416 17.9416 20.7474 20.7474 20.9847 20.9847 21.4898 21.4899 22.0897 22.0897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2512 ( 1374 PWs) bands (ev): -49.2150 -49.2150 -49.2029 -49.2029 -22.1496 -22.1496 -22.1111 -22.1111 -13.7016 -13.7016 -13.6378 -13.6378 -13.3433 -13.3433 -13.2227 -13.2227 6.8359 6.8359 11.8809 11.8809 13.6918 13.6918 14.7573 14.7573 15.8517 15.8517 16.3886 16.3886 17.6786 17.6786 20.3008 20.3008 20.6140 20.6140 21.3056 21.3056 21.8534 21.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0000 ( 1372 PWs) bands (ev): -49.2134 -49.2134 -49.1884 -49.1884 -22.1930 -22.1930 -22.1202 -22.1202 -13.7363 -13.7363 -13.6712 -13.6712 -13.5144 -13.5144 -13.2041 -13.2041 7.1276 7.1276 11.7021 11.7021 13.9894 13.9894 14.4842 14.4842 14.8120 14.8120 16.5773 16.5773 18.0169 18.0169 21.4271 21.4271 21.7535 21.7535 22.8508 22.8508 23.1537 23.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.1256 ( 1376 PWs) bands (ev): -49.2111 -49.2111 -49.1908 -49.1908 -22.1865 -22.1865 -22.1278 -22.1278 -13.7517 -13.7517 -13.7048 -13.7048 -13.4571 -13.4571 -13.2084 -13.2084 7.1298 7.1298 11.5701 11.5701 13.9037 13.9037 14.5528 14.5528 15.0612 15.0612 16.9148 16.9148 17.9894 17.9894 21.1547 21.1547 21.4052 21.4052 22.4383 22.4383 22.8266 22.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.2512 ( 1380 PWs) bands (ev): -49.2048 -49.2048 -49.1971 -49.1971 -22.1694 -22.1694 -22.1466 -22.1466 -13.7679 -13.7679 -13.7530 -13.7530 -13.3484 -13.3484 -13.2459 -13.2459 7.0567 7.0567 11.6310 11.6310 13.8172 13.8172 14.7662 14.7662 15.7174 15.7174 17.1022 17.1022 17.5550 17.5550 20.2134 20.2134 20.2886 20.2886 22.4492 22.4492 22.7423 22.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925-0.0000 ( 1376 PWs) bands (ev): -49.2531 -49.2531 -49.1960 -49.1960 -22.1695 -22.1695 -21.9857 -21.9857 -13.7638 -13.7638 -13.3565 -13.3565 -13.2630 -13.2630 -13.0811 -13.0811 6.0576 6.0576 12.5303 12.5303 13.0396 13.0396 14.7574 14.7574 15.9771 15.9771 17.0397 17.0397 18.2013 18.2013 19.0352 19.0352 19.5302 19.5302 20.1637 20.1637 21.7786 21.7786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925 0.1256 ( 1368 PWs) bands (ev): -49.2476 -49.2476 -49.2014 -49.2014 -22.1518 -22.1518 -22.0031 -22.0031 -13.7162 -13.7162 -13.3413 -13.3413 -13.2972 -13.2972 -13.1156 -13.1156 6.1434 6.1434 12.2155 12.2155 13.3405 13.3405 14.6586 14.6586 16.0394 16.0394 17.0059 17.0059 18.1834 18.1834 18.6980 18.6980 19.6853 19.6853 20.4795 20.4795 21.9429 21.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925 0.2512 ( 1366 PWs) bands (ev): -49.2334 -49.2334 -49.2157 -49.2157 -22.1063 -22.1063 -22.0484 -22.0484 -13.5958 -13.5958 -13.4193 -13.4193 -13.2750 -13.2750 -13.1903 -13.1903 6.2900 6.2900 11.8594 11.8594 13.6864 13.6864 14.5646 14.5646 16.2476 16.2476 16.8683 16.8683 17.3955 17.3955 18.9185 18.9185 20.1963 20.1963 21.2034 21.2034 21.6549 21.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208-0.0000 ( 1367 PWs) bands (ev): -49.2351 -49.2351 -49.1907 -49.1907 -22.1856 -22.1856 -22.0459 -22.0459 -13.7375 -13.7375 -13.4908 -13.4908 -13.4223 -13.4223 -13.1469 -13.1469 6.6284 6.6284 12.3184 12.3184 13.4345 13.4345 14.5245 14.5245 15.7241 15.7241 16.3615 16.3615 17.6315 17.6315 19.7096 19.7096 20.3073 20.3073 21.5181 21.5181 22.1745 22.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208 0.1256 ( 1376 PWs) bands (ev): -49.2310 -49.2310 -49.1950 -49.1950 -22.1725 -22.1725 -22.0597 -22.0597 -13.7170 -13.7170 -13.4987 -13.4987 -13.4199 -13.4199 -13.1635 -13.1635 6.6792 6.6792 12.1822 12.1822 13.4610 13.4610 14.4071 14.4071 15.7952 15.7952 16.6343 16.6343 17.7083 17.7083 19.5621 19.5621 20.5489 20.5489 21.3240 21.3240 22.0610 22.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208 0.2512 ( 1376 PWs) bands (ev): -49.2199 -49.2199 -49.2061 -49.2061 -22.1389 -22.1389 -22.0942 -22.0942 -13.6709 -13.6709 -13.5615 -13.5615 -13.3468 -13.3468 -13.2214 -13.2214 6.7014 6.7014 12.3253 12.3253 13.4279 13.4279 14.3424 14.3424 16.2320 16.2320 16.5680 16.5680 17.4009 17.4009 19.4114 19.4114 20.4043 20.4043 21.0062 21.0062 22.1739 22.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491-0.0000 ( 1369 PWs) bands (ev): -49.2172 -49.2172 -49.1883 -49.1883 -22.1937 -22.1937 -22.1059 -22.1059 -13.7245 -13.7245 -13.6211 -13.6211 -13.5173 -13.5173 -13.2176 -13.2176 7.0576 7.0576 11.9784 11.9784 13.9575 13.9575 14.3336 14.3336 15.2408 15.2408 16.4298 16.4298 17.5657 17.5657 20.6528 20.6528 21.3381 21.3381 22.4291 22.4291 23.0365 23.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491 0.1256 ( 1376 PWs) bands (ev): -49.2145 -49.2145 -49.1911 -49.1911 -22.1858 -22.1858 -22.1150 -22.1150 -13.7380 -13.7380 -13.6496 -13.6496 -13.4707 -13.4707 -13.2193 -13.2193 7.0854 7.0854 11.8049 11.8049 13.9011 13.9011 14.2819 14.2819 15.4665 15.4665 16.7548 16.7548 17.6693 17.6693 20.8158 20.8158 21.2115 21.2115 21.4366 21.4366 22.9393 22.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491 0.2512 ( 1382 PWs) bands (ev): -49.2073 -49.2073 -49.1984 -49.1984 -22.1653 -22.1653 -22.1372 -22.1372 -13.7570 -13.7570 -13.6902 -13.6902 -13.3760 -13.3760 -13.2491 -13.2491 7.0372 7.0372 11.9319 11.9319 13.8234 13.8234 14.2653 14.2653 16.0710 16.0710 16.8576 16.8576 17.5900 17.5900 19.5129 19.5129 20.7330 20.7330 21.5371 21.5371 22.8347 22.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.5774-0.0000 ( 1376 PWs) bands (ev): -49.2086 -49.2086 -49.1890 -49.1890 -22.1918 -22.1918 -22.1351 -22.1351 -13.7250 -13.7250 -13.6831 -13.6831 -13.5304 -13.5304 -13.2515 -13.2515 7.1979 7.1979 11.9057 11.9057 14.0030 14.0030 14.2948 14.2948 15.0755 15.0755 16.5408 16.5408 17.7550 17.7550 21.2976 21.2976 21.5577 21.5577 23.1166 23.1166 23.1560 23.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.5774 0.1256 ( 1377 PWs) bands (ev): -49.2067 -49.2067 -49.1908 -49.1908 -22.1870 -22.1870 -22.1410 -22.1410 -13.7593 -13.7593 -13.7074 -13.7074 -13.4669 -13.4669 -13.2514 -13.2514 7.1726 7.1726 11.8877 11.8877 13.9369 13.9369 14.2963 14.2963 15.3935 15.3935 16.7275 16.7275 17.7387 17.7387 20.2849 20.2849 21.8053 21.8053 22.4426 22.4426 23.1393 23.1393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.5774 0.2512 ( 1376 PWs) bands (ev): -49.2018 -49.2018 -49.1958 -49.1958 -22.1740 -22.1740 -22.1557 -22.1557 -13.7987 -13.7987 -13.7371 -13.7371 -13.3754 -13.3754 -13.2656 -13.2656 7.1337 7.1337 11.8545 11.8545 13.8805 13.8805 14.2379 14.2379 16.1058 16.1058 17.0659 17.0659 17.8025 17.8025 18.9222 18.9222 21.5550 21.5550 22.0404 22.0404 22.7238 22.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1374 PWs) bands (ev): -49.2187 -49.2187 -49.1883 -49.1883 -22.1938 -22.1938 -22.1003 -22.1003 -13.6995 -13.6995 -13.6219 -13.6219 -13.5011 -13.5011 -13.2434 -13.2434 7.0290 7.0290 12.2707 12.2707 13.9587 13.9587 14.1522 14.1522 15.7639 15.7639 16.1087 16.1087 17.1633 17.1633 20.3876 20.3876 20.9521 20.9521 22.1113 22.1113 23.0517 23.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1256 ( 1372 PWs) bands (ev): -49.2158 -49.2158 -49.1913 -49.1913 -22.1855 -22.1855 -22.1094 -22.1094 -13.7288 -13.7288 -13.6176 -13.6176 -13.4712 -13.4712 -13.2450 -13.2450 7.0235 7.0235 12.3809 12.3809 13.7352 13.7352 14.0666 14.0666 16.1355 16.1355 16.2959 16.2959 17.1798 17.1798 19.7220 19.7220 21.1636 21.1636 21.5337 21.5337 23.1337 23.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2512 ( 1377 PWs) bands (ev): -49.2083 -49.2083 -49.1989 -49.1989 -22.1637 -22.1637 -22.1329 -22.1329 -13.7515 -13.7515 -13.6431 -13.6431 -13.4023 -13.4023 -13.2612 -13.2612 7.0151 7.0151 12.6627 12.6627 13.2539 13.2539 14.0519 14.0519 16.4502 16.4502 16.8631 16.8631 17.3503 17.3503 18.9415 18.9415 20.1996 20.1996 21.7136 21.7136 23.1062 23.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1382 PWs) bands (ev): -49.2051 -49.2051 -49.1898 -49.1898 -22.1909 -22.1909 -22.1442 -22.1442 -13.7163 -13.7163 -13.6510 -13.6510 -13.5372 -13.5372 -13.3345 -13.3345 7.2368 7.2368 12.4237 12.4237 13.6879 13.6879 14.3703 14.3703 15.6807 15.6807 16.4286 16.4286 17.0366 17.0366 20.7047 20.7047 21.5462 21.5462 22.2467 22.2467 22.4751 22.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1256 ( 1375 PWs) bands (ev): -49.2036 -49.2036 -49.1912 -49.1912 -22.1870 -22.1870 -22.1490 -22.1490 -13.7539 -13.7539 -13.6756 -13.6756 -13.4889 -13.4889 -13.3148 -13.3148 7.2495 7.2495 12.3187 12.3187 13.5584 13.5584 14.2854 14.2854 16.0213 16.0213 16.6532 16.6532 17.1378 17.1378 20.6000 20.6000 21.0217 21.0217 21.8347 21.8347 22.7071 22.7071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2512 ( 1376 PWs) bands (ev): -49.1997 -49.1997 -49.1950 -49.1950 -22.1772 -22.1772 -22.1607 -22.1607 -13.8053 -13.8053 -13.6947 -13.6947 -13.4377 -13.4377 -13.2867 -13.2867 7.2509 7.2509 12.2938 12.2938 13.3177 13.3177 14.1770 14.1770 16.6994 16.6994 16.9355 16.9355 17.3788 17.3788 19.3441 19.3441 20.6011 20.6011 22.1460 22.1460 22.6912 22.6912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1368 PWs) bands (ev): -49.1952 -49.1952 -49.1952 -49.1952 -22.1798 -22.1798 -22.1685 -22.1685 -13.7331 -13.7331 -13.6381 -13.6381 -13.4829 -13.4829 -13.4479 -13.4479 7.2948 7.2948 12.9283 12.9283 13.2183 13.2183 14.5566 14.5566 15.9090 15.9090 16.5855 16.5855 16.6928 16.6928 20.9201 20.9201 21.0081 21.0081 22.0720 22.0721 22.5603 22.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1256 ( 1383 PWs) bands (ev): -49.1953 -49.1953 -49.1953 -49.1953 -22.1802 -22.1802 -22.1698 -22.1698 -13.7672 -13.7672 -13.6695 -13.6695 -13.4797 -13.4797 -13.3801 -13.3801 7.3172 7.3172 12.8138 12.8138 13.0465 13.0465 14.4476 14.4476 16.1944 16.1944 16.7690 16.7690 16.9292 16.9292 20.9177 20.9177 21.0433 21.0433 21.2165 21.2165 22.6319 22.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2512 ( 1383 PWs) bands (ev): -49.1953 -49.1953 -49.1953 -49.1953 -22.1804 -22.1804 -22.1714 -22.1714 -13.8221 -13.8221 -13.6856 -13.6856 -13.4744 -13.4744 -13.3043 -13.3043 7.3541 7.3541 12.6447 12.6447 12.8023 12.8023 14.3056 14.3056 16.7551 16.7551 17.0776 17.0776 17.3003 17.3003 19.9140 19.9140 20.8413 20.8413 20.8683 20.8683 23.3242 23.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.1256 ( 1370 PWs) bands (ev): -49.2580 -49.2580 -49.2061 -49.2061 -22.1368 -22.1368 -21.9682 -21.9682 -13.7196 -13.7196 -13.2532 -13.2532 -13.1829 -13.1829 -13.0932 -13.0932 5.7868 5.7868 11.6652 11.6652 13.9917 13.9917 14.8606 14.8606 15.8045 15.8045 17.6797 17.6797 18.2244 18.2244 18.7590 18.7590 19.6552 19.6552 20.1188 20.1188 21.1387 21.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.2512 ( 1368 PWs) bands (ev): -49.2420 -49.2420 -49.2222 -49.2222 -22.0847 -22.0847 -22.0196 -22.0196 -13.5604 -13.5604 -13.3360 -13.3360 -13.2102 -13.2102 -13.1587 -13.1587 6.0185 6.0185 11.2322 11.2322 14.1739 14.1739 14.7208 14.7208 16.1662 16.1662 17.1019 17.1019 17.7889 17.7889 18.5029 18.5029 20.6047 20.6047 21.0513 21.0513 21.5831 21.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0900 0.0900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1256 ( 1372 PWs) bands (ev): -49.2430 -49.2430 -49.1995 -49.1995 -22.1581 -22.1581 -22.0187 -22.0187 -13.7214 -13.7214 -13.3743 -13.3743 -13.3394 -13.3394 -13.1287 -13.1287 6.2592 6.2592 12.5597 12.5597 13.1394 13.1394 14.9311 14.9311 15.6675 15.6675 16.8759 16.8759 17.7411 17.7411 18.9427 18.9427 19.9436 19.9436 20.2176 20.2176 21.9258 21.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.2512 ( 1368 PWs) bands (ev): -49.2296 -49.2296 -49.2130 -49.2130 -22.1158 -22.1158 -22.0611 -22.0611 -13.6226 -13.6226 -13.4572 -13.4572 -13.2838 -13.2838 -13.2078 -13.2078 6.3792 6.3792 12.1549 12.1549 13.5192 13.5192 14.8716 14.8716 15.6849 15.6849 16.9663 16.9663 17.3001 17.3001 19.0604 19.0604 20.3516 20.3516 20.6333 20.6333 21.6927 21.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1256 ( 1378 PWs) bands (ev): -49.2248 -49.2248 -49.1932 -49.1932 -22.1789 -22.1789 -22.0808 -22.0808 -13.7461 -13.7461 -13.5546 -13.5546 -13.4271 -13.4271 -13.1788 -13.1788 6.7390 6.7390 12.3995 12.3995 13.6073 13.6073 14.7978 14.7978 15.3881 15.3881 16.2794 16.2794 17.5114 17.5114 19.6637 19.6637 20.3189 20.3189 21.4478 21.4478 22.6468 22.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2512 ( 1374 PWs) bands (ev): -49.2150 -49.2150 -49.2030 -49.2030 -22.1500 -22.1500 -22.1107 -22.1107 -13.7212 -13.7212 -13.6189 -13.6189 -13.3228 -13.3228 -13.2421 -13.2421 6.7554 6.7554 12.3182 12.3182 13.6720 13.6720 14.8953 14.8953 15.5393 15.5393 16.3960 16.3960 17.5348 17.5348 19.5989 19.5989 19.9430 19.9430 21.5080 21.5080 21.9862 21.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.1256 ( 1376 PWs) bands (ev): -49.2110 -49.2110 -49.1908 -49.1908 -22.1867 -22.1867 -22.1277 -22.1277 -13.7686 -13.7686 -13.6904 -13.6904 -13.4474 -13.4474 -13.2155 -13.2155 7.0513 7.0513 11.8715 11.8715 13.9275 13.9275 14.6247 14.6247 15.1976 15.1976 16.4538 16.4538 17.7976 17.7976 20.6458 20.6458 20.8982 20.8982 22.5183 22.5183 23.2919 23.2919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.2512 ( 1380 PWs) bands (ev): -49.2048 -49.2048 -49.1971 -49.1971 -22.1697 -22.1697 -22.1463 -22.1463 -13.7857 -13.7857 -13.7360 -13.7360 -13.3374 -13.3374 -13.2560 -13.2560 7.0096 7.0096 11.8157 11.8157 13.8360 13.8360 14.8159 14.8159 15.8570 15.8570 16.6246 16.6246 17.6275 17.6275 19.9573 19.9573 20.0472 20.0472 22.5064 22.5064 22.8609 22.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1256 ( 1376 PWs) bands (ev): -49.2310 -49.2310 -49.1950 -49.1950 -22.1726 -22.1726 -22.0596 -22.0596 -13.7248 -13.7248 -13.4929 -13.4929 -13.4098 -13.4098 -13.1714 -13.1714 6.6184 6.6184 12.7043 12.7043 13.2384 13.2384 14.4092 14.4092 15.9138 15.9138 16.4192 16.4192 17.7153 17.7153 18.7758 18.7758 20.4226 20.4226 21.3952 21.3952 22.2356 22.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111 0.3208-0.2512 ( 1376 PWs) bands (ev): -49.2199 -49.2199 -49.2061 -49.2061 -22.1390 -22.1390 -22.0941 -22.0941 -13.6799 -13.6799 -13.5524 -13.5524 -13.3374 -13.3374 -13.2308 -13.2308 6.6627 6.6627 12.7123 12.7123 13.2577 13.2577 14.2867 14.2867 16.0997 16.0997 16.6938 16.6938 17.5337 17.5337 18.6503 18.6503 20.4525 20.4525 21.2133 21.2133 21.8827 21.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111 0.4491-0.1256 ( 1376 PWs) bands (ev): -49.2145 -49.2145 -49.1911 -49.1911 -22.1860 -22.1860 -22.1148 -22.1148 -13.7533 -13.7533 -13.6384 -13.6384 -13.4566 -13.4566 -13.2292 -13.2292 6.9928 6.9928 12.2601 12.2601 13.9275 13.9275 14.2555 14.2555 15.5389 15.5389 16.3962 16.3962 17.5328 17.5328 19.5059 19.5059 21.4239 21.4239 22.1138 22.1138 22.8022 22.8022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111 0.4491-0.2512 ( 1382 PWs) bands (ev): -49.2073 -49.2073 -49.1984 -49.1984 -22.1656 -22.1656 -22.1369 -22.1369 -13.7678 -13.7678 -13.6805 -13.6805 -13.3639 -13.3639 -13.2599 -13.2599 6.9805 6.9805 12.2409 12.2409 13.8564 13.8564 14.1510 14.1510 16.0697 16.0697 16.7518 16.7518 17.8544 17.8544 18.4893 18.4893 21.1349 21.1349 21.4733 21.4733 22.6409 22.6409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2121 0.2121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1256 ( 1375 PWs) bands (ev): -49.2036 -49.2036 -49.1912 -49.1912 -22.1870 -22.1870 -22.1490 -22.1490 -13.7568 -13.7568 -13.6742 -13.6742 -13.4840 -13.4840 -13.3181 -13.3181 7.2306 7.2306 12.4476 12.4476 13.5130 13.5130 14.3042 14.3042 15.9650 15.9650 16.6303 16.6303 17.1250 17.1250 20.0924 20.0924 21.4782 21.4782 21.9426 21.9426 22.8035 22.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.2512 ( 1376 PWs) bands (ev): -49.1997 -49.1997 -49.1950 -49.1950 -22.1773 -22.1773 -22.1606 -22.1606 -13.8066 -13.8066 -13.6939 -13.6939 -13.4355 -13.4355 -13.2885 -13.2885 7.2389 7.2389 12.4009 12.4009 13.2501 13.2501 14.1764 14.1764 16.6146 16.6146 17.0210 17.0210 17.4365 17.4365 19.0345 19.0345 20.7746 20.7746 22.2023 22.2023 22.7336 22.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 18.4714 ev ! total energy = -293.77927443 Ry Harris-Foulkes estimate = -293.77927443 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -29.65630753 Ry hartree contribution = 30.83318320 Ry xc contribution = -86.36092961 Ry ewald contribution = -208.59516063 Ry smearing contrib. (-TS) = -0.00005986 Ry convergence has been achieved in 8 iterations Writing output data file Ta2C.save init_run : 0.78s CPU 1.01s WALL ( 1 calls) electrons : 17.46s CPU 18.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.76s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.61s CPU 15.91s WALL ( 8 calls) sum_band : 2.54s CPU 2.58s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.26s CPU 0.26s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 850 calls) cegterg : 14.24s CPU 14.65s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.83s WALL ( 400 calls) addusdens : 0.10s CPU 0.10s WALL ( 8 calls) Called by *egterg: h_psi : 8.21s CPU 8.56s WALL ( 1579 calls) s_psi : 0.34s CPU 0.39s WALL ( 1579 calls) g_psi : 0.01s CPU 0.01s WALL ( 1129 calls) cdiaghg : 5.30s CPU 5.31s WALL ( 1529 calls) cegterg:over : 0.34s CPU 0.34s WALL ( 1129 calls) cegterg:upda : 0.24s CPU 0.22s WALL ( 1129 calls) cegterg:last : 0.10s CPU 0.10s WALL ( 400 calls) cdiaghg:chol : 0.29s CPU 0.28s WALL ( 1529 calls) cdiaghg:inve : 0.13s CPU 0.14s WALL ( 1529 calls) cdiaghg:para : 0.32s CPU 0.31s WALL ( 3058 calls) Called by h_psi: h_psi:vloc : 7.17s CPU 7.56s WALL ( 1579 calls) h_psi:vnl : 1.04s CPU 0.99s WALL ( 1579 calls) add_vuspsi : 0.51s CPU 0.53s WALL ( 1579 calls) General routines calbec : 0.66s CPU 0.60s WALL ( 1979 calls) fft : 0.03s CPU 0.03s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 7.99s CPU 8.45s WALL ( 198360 calls) interpolate : 0.01s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 3.55s CPU 3.90s WALL ( 198691 calls) PWSCF : 20.49s CPU 25.70s WALL This run was terminated on: 17:29:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=