Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:32 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 25 13 4 843 338 58 Max 26 14 5 849 352 61 Sum 903 495 151 30469 12395 2119 bravais-lattice index = 14 lattice parameter (alat) = 5.7195 a.u. unit-cell volume = 314.0925 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 5.719482 celldm(2)= 1.081570 celldm(3)= 1.552147 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 1.081570 0.000000 ) a(3) = ( 0.000000 0.000000 1.552147 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.924582 -0.000000 ) b(3) = ( 0.000000 0.000000 0.644269 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 N read from file: /users/gautes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5407848 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5407848 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5407848 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5407848 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.1288538), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.2577075), wk = 0.0071429 k( 4) = ( 0.0000000 0.1320832 -0.0000000), wk = 0.0071429 k( 5) = ( 0.0000000 0.1320832 0.1288538), wk = 0.0142857 k( 6) = ( 0.0000000 0.1320832 0.2577075), wk = 0.0142857 k( 7) = ( 0.0000000 0.2641664 -0.0000000), wk = 0.0071429 k( 8) = ( 0.0000000 0.2641664 0.1288538), wk = 0.0142857 k( 9) = ( 0.0000000 0.2641664 0.2577075), wk = 0.0142857 k( 10) = ( 0.0000000 0.3962495 -0.0000000), wk = 0.0071429 k( 11) = ( 0.0000000 0.3962495 0.1288538), wk = 0.0142857 k( 12) = ( 0.0000000 0.3962495 0.2577075), wk = 0.0142857 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0071429 k( 14) = ( 0.1250000 -0.0000000 0.1288538), wk = 0.0142857 k( 15) = ( 0.1250000 -0.0000000 0.2577075), wk = 0.0142857 k( 16) = ( 0.1250000 0.1320832 -0.0000000), wk = 0.0142857 k( 17) = ( 0.1250000 0.1320832 0.1288538), wk = 0.0285714 k( 18) = ( 0.1250000 0.1320832 0.2577075), wk = 0.0285714 k( 19) = ( 0.1250000 0.2641664 -0.0000000), wk = 0.0142857 k( 20) = ( 0.1250000 0.2641664 0.1288538), wk = 0.0285714 k( 21) = ( 0.1250000 0.2641664 0.2577075), wk = 0.0285714 k( 22) = ( 0.1250000 0.3962495 -0.0000000), wk = 0.0142857 k( 23) = ( 0.1250000 0.3962495 0.1288538), wk = 0.0285714 k( 24) = ( 0.1250000 0.3962495 0.2577075), wk = 0.0285714 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0071429 k( 26) = ( 0.2500000 -0.0000000 0.1288538), wk = 0.0142857 k( 27) = ( 0.2500000 -0.0000000 0.2577075), wk = 0.0142857 k( 28) = ( 0.2500000 0.1320832 -0.0000000), wk = 0.0142857 k( 29) = ( 0.2500000 0.1320832 0.1288538), wk = 0.0285714 k( 30) = ( 0.2500000 0.1320832 0.2577075), wk = 0.0285714 k( 31) = ( 0.2500000 0.2641664 -0.0000000), wk = 0.0142857 k( 32) = ( 0.2500000 0.2641664 0.1288538), wk = 0.0285714 k( 33) = ( 0.2500000 0.2641664 0.2577075), wk = 0.0285714 k( 34) = ( 0.2500000 0.3962495 -0.0000000), wk = 0.0142857 k( 35) = ( 0.2500000 0.3962495 0.1288538), wk = 0.0285714 k( 36) = ( 0.2500000 0.3962495 0.2577075), wk = 0.0285714 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0071429 k( 38) = ( 0.3750000 -0.0000000 0.1288538), wk = 0.0142857 k( 39) = ( 0.3750000 -0.0000000 0.2577075), wk = 0.0142857 k( 40) = ( 0.3750000 0.1320832 -0.0000000), wk = 0.0142857 k( 41) = ( 0.3750000 0.1320832 0.1288538), wk = 0.0285714 k( 42) = ( 0.3750000 0.1320832 0.2577075), wk = 0.0285714 k( 43) = ( 0.3750000 0.2641664 -0.0000000), wk = 0.0142857 k( 44) = ( 0.3750000 0.2641664 0.1288538), wk = 0.0285714 k( 45) = ( 0.3750000 0.2641664 0.2577075), wk = 0.0285714 k( 46) = ( 0.3750000 0.3962495 -0.0000000), wk = 0.0142857 k( 47) = ( 0.3750000 0.3962495 0.1288538), wk = 0.0285714 k( 48) = ( 0.3750000 0.3962495 0.2577075), wk = 0.0285714 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0035714 k( 50) = ( -0.5000000 0.0000000 0.1288538), wk = 0.0071429 k( 51) = ( -0.5000000 0.0000000 0.2577075), wk = 0.0071429 k( 52) = ( -0.5000000 0.1320832 0.0000000), wk = 0.0071429 k( 53) = ( -0.5000000 0.1320832 0.1288538), wk = 0.0142857 k( 54) = ( -0.5000000 0.1320832 0.2577075), wk = 0.0142857 k( 55) = ( -0.5000000 0.2641664 0.0000000), wk = 0.0071429 k( 56) = ( -0.5000000 0.2641664 0.1288538), wk = 0.0142857 k( 57) = ( -0.5000000 0.2641664 0.2577075), wk = 0.0142857 k( 58) = ( -0.5000000 0.3962495 0.0000000), wk = 0.0071429 k( 59) = ( -0.5000000 0.3962495 0.1288538), wk = 0.0142857 k( 60) = ( -0.5000000 0.3962495 0.2577075), wk = 0.0142857 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0071429 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0142857 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0071429 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0142857 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0142857 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0071429 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0142857 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0142857 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0071429 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0142857 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0142857 k( 16) = ( 0.1250000 0.1428571 0.0000000), wk = 0.0142857 k( 17) = ( 0.1250000 0.1428571 0.2000000), wk = 0.0285714 k( 18) = ( 0.1250000 0.1428571 0.4000000), wk = 0.0285714 k( 19) = ( 0.1250000 0.2857143 0.0000000), wk = 0.0142857 k( 20) = ( 0.1250000 0.2857143 0.2000000), wk = 0.0285714 k( 21) = ( 0.1250000 0.2857143 0.4000000), wk = 0.0285714 k( 22) = ( 0.1250000 0.4285714 -0.0000000), wk = 0.0142857 k( 23) = ( 0.1250000 0.4285714 0.2000000), wk = 0.0285714 k( 24) = ( 0.1250000 0.4285714 0.4000000), wk = 0.0285714 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0071429 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0142857 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0142857 k( 28) = ( 0.2500000 0.1428571 0.0000000), wk = 0.0142857 k( 29) = ( 0.2500000 0.1428571 0.2000000), wk = 0.0285714 k( 30) = ( 0.2500000 0.1428571 0.4000000), wk = 0.0285714 k( 31) = ( 0.2500000 0.2857143 0.0000000), wk = 0.0142857 k( 32) = ( 0.2500000 0.2857143 0.2000000), wk = 0.0285714 k( 33) = ( 0.2500000 0.2857143 0.4000000), wk = 0.0285714 k( 34) = ( 0.2500000 0.4285714 0.0000000), wk = 0.0142857 k( 35) = ( 0.2500000 0.4285714 0.2000000), wk = 0.0285714 k( 36) = ( 0.2500000 0.4285714 0.4000000), wk = 0.0285714 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0071429 k( 38) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0142857 k( 39) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0142857 k( 40) = ( 0.3750000 0.1428571 0.0000000), wk = 0.0142857 k( 41) = ( 0.3750000 0.1428571 0.2000000), wk = 0.0285714 k( 42) = ( 0.3750000 0.1428571 0.4000000), wk = 0.0285714 k( 43) = ( 0.3750000 0.2857143 -0.0000000), wk = 0.0142857 k( 44) = ( 0.3750000 0.2857143 0.2000000), wk = 0.0285714 k( 45) = ( 0.3750000 0.2857143 0.4000000), wk = 0.0285714 k( 46) = ( 0.3750000 0.4285714 0.0000000), wk = 0.0142857 k( 47) = ( 0.3750000 0.4285714 0.2000000), wk = 0.0285714 k( 48) = ( 0.3750000 0.4285714 0.4000000), wk = 0.0285714 k( 49) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0035714 k( 50) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0071429 k( 51) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0071429 k( 52) = ( -0.5000000 0.1428571 -0.0000000), wk = 0.0071429 k( 53) = ( -0.5000000 0.1428571 0.2000000), wk = 0.0142857 k( 54) = ( -0.5000000 0.1428571 0.4000000), wk = 0.0142857 k( 55) = ( -0.5000000 0.2857143 -0.0000000), wk = 0.0071429 k( 56) = ( -0.5000000 0.2857143 0.2000000), wk = 0.0142857 k( 57) = ( -0.5000000 0.2857143 0.4000000), wk = 0.0142857 k( 58) = ( -0.5000000 0.4285714 -0.0000000), wk = 0.0071429 k( 59) = ( -0.5000000 0.4285714 0.2000000), wk = 0.0142857 k( 60) = ( -0.5000000 0.4285714 0.4000000), wk = 0.0142857 Dense grid: 30469 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 12395 G-vectors FFT dimensions: ( 25, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 108, 30) NL pseudopotentials 0.08 Mb ( 54, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 849) G-vector shells 0.00 Mb ( 437) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 108, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 96, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 21.99992, renormalised to 22.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 18.3 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 4.7 secs total energy = -81.47578442 Ry Harris-Foulkes estimate = -82.12898301 Ry estimated scf accuracy < 0.80727725 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 3.3 total cpu time spent up to now is 7.5 secs total energy = -81.31208103 Ry Harris-Foulkes estimate = -83.51189503 Ry estimated scf accuracy < 7.83561248 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 3.1 total cpu time spent up to now is 10.0 secs total energy = -82.03372020 Ry Harris-Foulkes estimate = -82.04683597 Ry estimated scf accuracy < 0.07615537 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.4 total cpu time spent up to now is 11.7 secs total energy = -82.03337736 Ry Harris-Foulkes estimate = -82.03843998 Ry estimated scf accuracy < 0.01233686 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 3.3 total cpu time spent up to now is 14.2 secs total energy = -82.03700082 Ry Harris-Foulkes estimate = -82.04000202 Ry estimated scf accuracy < 0.01769157 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.8 secs total energy = -82.03764228 Ry Harris-Foulkes estimate = -82.03795454 Ry estimated scf accuracy < 0.00165821 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-06, avg # of iterations = 2.7 total cpu time spent up to now is 17.8 secs total energy = -82.03784254 Ry Harris-Foulkes estimate = -82.03784653 Ry estimated scf accuracy < 0.00001309 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.6 total cpu time spent up to now is 20.4 secs total energy = -82.03785089 Ry Harris-Foulkes estimate = -82.03785068 Ry estimated scf accuracy < 0.00000104 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 2.9 total cpu time spent up to now is 22.5 secs total energy = -82.03785020 Ry Harris-Foulkes estimate = -82.03785114 Ry estimated scf accuracy < 0.00000484 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 2.2 total cpu time spent up to now is 24.4 secs total energy = -82.03785053 Ry Harris-Foulkes estimate = -82.03785055 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-10, avg # of iterations = 1.8 total cpu time spent up to now is 26.2 secs total energy = -82.03785053 Ry Harris-Foulkes estimate = -82.03785054 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-11, avg # of iterations = 3.5 total cpu time spent up to now is 28.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1559 PWs) bands (ev): -9.3573 -9.3573 -4.9393 -4.9393 -2.8481 -2.8481 -1.6146 -1.6146 3.4631 3.4631 4.3032 4.3032 4.7846 4.7846 5.7363 5.7363 6.9739 6.9739 7.9129 7.9129 9.5375 9.5375 10.1743 10.1743 10.8359 10.8359 11.7319 11.7319 11.9669 11.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1289 ( 1539 PWs) bands (ev): -9.1487 -9.1487 -5.8986 -5.8986 -2.2057 -2.2057 -1.1994 -1.1994 3.6463 3.6463 3.8556 3.8556 4.9635 4.9635 6.3572 6.3572 6.9302 6.9302 7.3841 7.3841 9.3532 9.3532 10.0226 10.0226 10.4516 10.4516 11.8592 11.8592 12.0380 12.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2577 ( 1544 PWs) bands (ev): -8.5907 -8.5907 -7.1554 -7.1554 -1.8020 -1.8020 -0.5545 -0.5545 4.1256 4.1256 4.5082 4.5082 5.3933 5.3933 5.4482 5.4482 6.4881 6.4881 6.7159 6.7159 8.9109 8.9109 10.5597 10.5597 10.7184 10.7184 11.1084 11.1084 12.0851 12.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1321-0.0000 ( 1541 PWs) bands (ev): -9.1268 -9.1268 -4.7663 -4.7663 -2.7482 -2.7482 -2.4051 -2.4051 3.4243 3.4243 3.8383 3.8383 5.0014 5.0014 5.2925 5.2925 7.7566 7.7566 8.0435 8.0435 9.8478 9.8478 10.1445 10.1445 10.9263 10.9263 11.1294 11.1294 11.4411 11.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1321 0.1289 ( 1541 PWs) bands (ev): -8.9182 -8.9182 -5.7005 -5.7005 -2.5335 -2.5335 -1.7062 -1.7062 3.0464 3.0464 4.2028 4.2028 5.1788 5.1788 6.2796 6.2796 7.1905 7.1905 7.5402 7.5402 9.5287 9.5287 10.2208 10.2208 10.3248 10.3248 11.2958 11.2958 11.4886 11.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1321 0.2577 ( 1542 PWs) bands (ev): -8.3584 -8.3584 -6.9479 -6.9479 -2.2090 -2.2090 -1.3014 -1.3014 3.8524 3.8524 4.5745 4.5745 5.6594 5.6594 6.2763 6.2763 6.6692 6.6692 7.1351 7.1351 8.2645 8.2645 10.0112 10.0112 10.4823 10.4823 11.5212 11.5212 11.5886 11.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642-0.0000 ( 1545 PWs) bands (ev): -8.4437 -8.4437 -4.4896 -4.4896 -3.8015 -3.8015 -2.5721 -2.5721 2.1553 2.1553 3.3174 3.3174 5.6372 5.6372 5.6896 5.6896 8.3549 8.3549 8.9029 8.9029 9.8081 9.8081 9.9959 9.9959 10.0204 10.0204 10.2473 10.2473 11.4401 11.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.1289 ( 1543 PWs) bands (ev): -8.2356 -8.2356 -5.1416 -5.1416 -3.9247 -3.9247 -2.2509 -2.2509 2.2586 2.2586 4.3627 4.3627 5.8117 5.8117 5.9219 5.9219 7.9629 7.9629 8.3546 8.3546 9.6265 9.6265 9.7037 9.7037 10.2498 10.2498 10.2961 10.2961 10.6920 10.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2642 0.2577 ( 1529 PWs) bands (ev): -7.6706 -7.6706 -6.3387 -6.3387 -3.4463 -3.4463 -2.7012 -2.7012 3.7004 3.7004 5.2049 5.2049 6.2808 6.2808 6.9768 6.9768 7.1892 7.1892 7.4455 7.4455 8.0916 8.0916 9.2452 9.2452 9.7853 9.7853 10.3357 10.3357 10.9330 10.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3962-0.0000 ( 1531 PWs) bands (ev): -7.3374 -7.3374 -5.8789 -5.8789 -3.3711 -3.3711 -2.7223 -2.7223 1.6355 1.6355 2.1941 2.1941 6.6651 6.6651 6.9568 6.9568 7.9338 7.9338 8.4273 8.4273 9.2282 9.2282 9.6588 9.6588 9.8347 9.8347 10.2731 10.2731 12.0516 12.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3962 0.1289 ( 1543 PWs) bands (ev): -7.1312 -7.1312 -5.6833 -5.6833 -4.1578 -4.1578 -3.1179 -3.1179 2.3820 2.3820 3.2653 3.2653 6.8225 6.8225 7.0075 7.0075 8.0203 8.0203 8.3904 8.3904 8.9217 8.9217 9.3439 9.3439 9.5382 9.5382 10.0635 10.0635 11.1654 11.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3962 0.2577 ( 1548 PWs) bands (ev): -6.5604 -6.5604 -5.4261 -5.4261 -5.0090 -5.0090 -4.0885 -4.0885 4.2216 4.2216 5.1065 5.1065 6.7378 6.7378 7.2545 7.2545 7.6724 7.6724 7.9042 7.9042 8.5755 8.5755 8.7258 8.7258 9.1373 9.1373 9.4337 9.4337 10.1820 10.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 1554 PWs) bands (ev): -9.1531 -9.1531 -4.7812 -4.7812 -2.7344 -2.7344 -2.0095 -2.0095 3.6653 3.6653 3.8431 3.8431 4.5151 4.5151 5.5158 5.5158 7.1158 7.1158 8.0791 8.0791 9.5512 9.5512 10.0366 10.0366 10.8826 10.8826 11.1763 11.1763 11.3580 11.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000 0.1289 ( 1544 PWs) bands (ev): -8.9444 -8.9444 -5.7217 -5.7217 -2.3205 -2.3205 -1.4517 -1.4517 3.4435 3.4435 3.8491 3.8491 4.8166 4.8166 6.5132 6.5132 6.5621 6.5621 7.5422 7.5422 9.4950 9.4950 9.9624 9.9624 10.2834 10.2834 11.2665 11.2665 11.4622 11.4622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000 0.2577 ( 1551 PWs) bands (ev): -8.3844 -8.3844 -6.9717 -6.9717 -2.0020 -2.0020 -0.9106 -0.9106 4.2082 4.2082 4.3278 4.3278 5.1888 5.1888 5.5687 5.5687 6.5684 6.5684 7.1116 7.1116 8.5320 8.5320 10.1405 10.1405 10.3794 10.3794 11.4040 11.4040 11.5832 11.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1321-0.0000 ( 1544 PWs) bands (ev): -8.9252 -8.9252 -4.6176 -4.6176 -2.6408 -2.6408 -2.5856 -2.5856 3.2686 3.2686 3.2990 3.2990 4.6194 4.6194 5.9930 5.9930 6.9629 6.9629 8.7269 8.7269 9.4449 9.4449 9.6889 9.6889 10.1600 10.1600 11.1100 11.1100 11.9297 11.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1321 0.1289 ( 1542 PWs) bands (ev): -8.7167 -8.7167 -5.5280 -5.5280 -2.6696 -2.6696 -1.7312 -1.7312 3.0100 3.0100 3.4911 3.4911 5.5028 5.5028 6.3255 6.3255 6.3802 6.3802 8.3181 8.3181 9.5253 9.5253 9.8090 9.8090 9.9652 9.9652 10.3913 10.3913 11.9880 11.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1321 0.2577 ( 1546 PWs) bands (ev): -8.1548 -8.1548 -6.7675 -6.7675 -2.3471 -2.3471 -1.4564 -1.4564 3.9124 3.9124 4.0535 4.0535 5.3426 5.3426 5.8422 5.8422 7.3451 7.3451 7.6768 7.6768 8.1048 8.1048 9.5171 9.5171 10.4249 10.4249 10.4984 10.4984 11.3605 11.3605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642-0.0000 ( 1550 PWs) bands (ev): -8.2514 -8.2514 -4.4282 -4.4282 -3.6791 -3.6791 -2.4792 -2.4792 2.2740 2.2740 3.1329 3.1329 3.9679 3.9679 7.2322 7.2322 7.4034 7.4034 7.7290 7.7290 9.4337 9.4337 9.6865 9.6865 10.0109 10.0109 11.3288 11.3288 11.6960 11.6960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2642 0.1289 ( 1548 PWs) bands (ev): -8.0435 -8.0435 -4.9909 -4.9909 -3.8862 -3.8862 -2.1985 -2.1985 2.4207 2.4207 3.6237 3.6237 4.7981 4.7981 6.6315 6.6315 7.4444 7.4444 7.8205 7.8205 9.3151 9.3151 9.5643 9.5643 9.9588 9.9588 10.5742 10.5742 11.5368 11.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2642 0.2577 ( 1542 PWs) bands (ev): -7.4763 -7.4763 -6.1701 -6.1701 -3.4266 -3.4266 -2.6731 -2.6731 3.8493 3.8493 4.1372 4.1372 5.7187 5.7187 6.3829 6.3829 7.0164 7.0164 8.0326 8.0326 8.5734 8.5734 8.8231 8.8231 9.5666 9.5666 9.9741 9.9741 11.3370 11.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3962-0.0000 ( 1534 PWs) bands (ev): -7.1662 -7.1662 -5.7554 -5.7554 -3.2344 -3.2344 -2.6236 -2.6236 1.8135 1.8135 2.3097 2.3097 4.6031 4.6031 5.9597 5.9597 8.0006 8.0006 8.6336 8.6336 9.1374 9.1374 9.9862 9.9862 10.0127 10.0127 10.3409 10.3409 12.1545 12.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3962 0.1289 ( 1540 PWs) bands (ev): -6.9604 -6.9604 -5.5614 -5.5614 -4.0094 -4.0094 -3.0166 -3.0166 2.5463 2.5463 3.3231 3.3231 4.8163 4.8163 6.1159 6.1159 7.4488 7.4488 8.4195 8.4195 8.7952 8.7952 9.7161 9.7161 10.0833 10.0833 10.6910 10.6910 11.3129 11.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3962 0.2577 ( 1545 PWs) bands (ev): -6.3881 -6.3881 -5.2962 -5.2962 -4.8622 -4.8622 -3.9811 -3.9811 4.2644 4.2644 4.7278 4.7278 5.6380 5.6380 6.4924 6.4924 6.7335 6.7335 7.5729 7.5729 7.8540 7.8540 8.6297 8.6297 10.0091 10.0091 10.4650 10.4650 11.0568 11.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.0000 ( 1558 PWs) bands (ev): -8.5482 -8.5482 -4.3827 -4.3827 -3.0405 -3.0405 -2.4629 -2.4629 2.8319 2.8319 3.8440 3.8440 4.2695 4.2695 5.2954 5.2954 7.5104 7.5104 8.4984 8.4984 9.5287 9.5287 9.6740 9.6740 9.9105 9.9105 9.9317 9.9317 11.3143 11.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.1289 ( 1558 PWs) bands (ev): -8.3398 -8.3398 -5.2137 -5.2137 -3.0901 -3.0901 -1.8258 -1.8258 2.7015 2.7015 4.4462 4.4462 4.5945 4.5945 5.8589 5.8589 6.9722 6.9722 7.9308 7.9308 9.4928 9.4928 9.6527 9.6527 10.0698 10.0698 10.1588 10.1588 10.3117 10.3117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.2577 ( 1550 PWs) bands (ev): -7.7738 -7.7738 -6.4320 -6.4320 -2.7094 -2.7094 -1.8991 -1.8991 3.8925 3.8925 4.9142 4.9142 5.0028 5.0028 6.0808 6.0808 6.9890 6.9890 7.4866 7.4866 7.8326 7.8326 9.3701 9.3701 9.7919 9.7919 10.4042 10.4042 10.5133 10.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1321-0.0000 ( 1550 PWs) bands (ev): -8.3297 -8.3297 -4.2779 -4.2779 -3.1752 -3.1752 -2.3865 -2.3865 2.7152 2.7152 2.7900 2.7900 4.0252 4.0252 6.5678 6.5678 6.8833 6.8833 7.6476 7.6476 9.0907 9.0907 9.3880 9.3880 9.7636 9.7636 11.3424 11.3424 11.6008 11.6008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1321 0.1289 ( 1552 PWs) bands (ev): -8.1215 -8.1215 -5.0384 -5.0384 -3.2630 -3.2630 -1.8680 -1.8680 2.7445 2.7445 2.9496 2.9496 5.1163 5.1163 5.9030 5.9030 6.9817 6.9817 7.7699 7.7699 9.0142 9.0142 9.4875 9.4875 9.6731 9.6731 10.3481 10.3481 11.5575 11.5575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4460 0.4460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1321 0.2577 ( 1554 PWs) bands (ev): -7.5536 -7.5536 -6.2395 -6.2395 -2.8750 -2.8750 -2.0682 -2.0682 3.3566 3.3566 4.1326 4.1326 4.9724 4.9724 6.1403 6.1403 7.2298 7.2298 7.9934 7.9934 8.2137 8.2137 8.5942 8.5942 9.5080 9.5080 10.1849 10.1849 10.9581 10.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642-0.0000 ( 1549 PWs) bands (ev): -7.6890 -7.6890 -4.4002 -4.4002 -3.3246 -3.3246 -2.2588 -2.2588 1.9938 1.9938 2.5329 2.5329 3.5160 3.5160 5.5587 5.5587 6.0235 6.0235 8.5676 8.5676 8.6481 8.6481 9.2756 9.2756 9.8197 9.8197 11.8348 11.8348 12.1668 12.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.1289 ( 1551 PWs) bands (ev): -7.4816 -7.4816 -4.6134 -4.6134 -3.8528 -3.8528 -2.1275 -2.1275 2.1859 2.1859 2.8494 2.8494 4.5752 4.5752 5.3084 5.3084 5.7334 5.7334 8.3232 8.3232 8.6759 8.6759 9.4692 9.4692 9.9842 9.9842 10.9373 10.9373 11.9293 11.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.2577 ( 1546 PWs) bands (ev): -6.9088 -6.9088 -5.6840 -5.6840 -3.4898 -3.4898 -2.7056 -2.7056 2.6489 2.6489 4.1202 4.1202 4.6864 4.6864 5.9153 5.9153 6.1866 6.1866 7.2550 7.2550 8.0918 8.0918 9.7017 9.7017 9.9649 9.9649 10.3353 10.3353 10.6093 10.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3962-0.0000 ( 1545 PWs) bands (ev): -6.6811 -6.6811 -5.4496 -5.4496 -2.8542 -2.8542 -2.3694 -2.3694 2.2720 2.2720 2.3092 2.3092 2.9652 2.9652 3.8101 3.8101 6.4719 6.4719 7.5068 7.5068 9.0344 9.0344 9.5531 9.5531 10.5764 10.5764 11.6811 11.6811 12.2394 12.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1544 0.1544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3962 0.1289 ( 1540 PWs) bands (ev): -6.4767 -6.4767 -5.2609 -5.2609 -3.5921 -3.5921 -2.7598 -2.7598 2.5733 2.5733 2.9765 2.9765 3.8073 3.8073 4.0402 4.0402 5.8268 5.8268 6.9846 6.9846 9.5322 9.5322 9.6358 9.6358 10.6718 10.6718 11.2694 11.2694 11.5495 11.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3962 0.2577 ( 1548 PWs) bands (ev): -5.9023 -5.9023 -4.9553 -4.9553 -4.4662 -4.4662 -3.7066 -3.7066 3.0742 3.0742 3.9969 3.9969 4.4746 4.4746 4.9002 4.9002 5.8061 5.8061 6.9509 6.9509 7.9726 7.9726 8.8617 8.8617 10.7841 10.7841 10.8759 10.8759 11.2600 11.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 1564 PWs) bands (ev): -7.5703 -7.5703 -4.8529 -4.8529 -3.3404 -3.3404 -2.3077 -2.3077 2.0142 2.0142 2.8552 2.8552 5.2497 5.2497 5.7329 5.7329 7.8512 7.8512 8.1250 8.1250 8.5060 8.5060 9.0381 9.0381 9.3211 9.3211 9.8055 9.8055 11.7993 11.7993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1217 0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1289 ( 1567 PWs) bands (ev): -7.3630 -7.3630 -4.7781 -4.7781 -4.1147 -4.1147 -2.3744 -2.3744 2.4540 2.4540 3.9078 3.9078 5.4213 5.4213 5.9140 5.9140 7.6014 7.6014 8.1385 8.1385 8.4076 8.4076 8.5608 8.5608 9.3361 9.3361 9.7385 9.7385 10.7366 10.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.2577 ( 1550 PWs) bands (ev): -6.7895 -6.7895 -5.5851 -5.5851 -3.9639 -3.9639 -3.1476 -3.1476 4.0793 4.0793 5.1357 5.1357 5.8764 5.8764 6.5925 6.5925 6.8783 6.8783 7.6444 7.6444 7.9470 7.9470 8.6661 8.6661 8.8702 8.8702 9.0831 9.0831 9.6679 9.6679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0000 0.0000 k = 0.3750 0.1321-0.0000 ( 1569 PWs) bands (ev): -7.3731 -7.3731 -4.8086 -4.8086 -3.1888 -3.1888 -2.2403 -2.2403 2.1898 2.1898 2.6710 2.6710 3.4962 3.4962 5.7749 5.7749 6.9942 6.9942 7.8765 7.8765 8.8262 8.8262 9.2884 9.2884 9.5831 9.5831 10.3658 10.3658 11.9552 11.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1321 0.1289 ( 1561 PWs) bands (ev): -7.1661 -7.1661 -4.7124 -4.7124 -3.9723 -3.9723 -2.3328 -2.3328 2.6331 2.6331 3.1533 3.1533 4.2874 4.2874 5.9123 5.9123 6.3941 6.3941 7.8930 7.8930 8.4680 8.4680 9.4302 9.4302 9.6218 9.6218 10.4676 10.4676 10.9882 10.9882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1321 0.2577 ( 1549 PWs) bands (ev): -6.5912 -6.5912 -5.4206 -5.4206 -3.9164 -3.9164 -3.1094 -3.1094 3.6134 3.6134 4.1141 4.1141 5.5613 5.5613 5.9261 5.9261 6.3814 6.3814 7.2728 7.2728 7.9737 7.9737 8.8933 8.8933 9.2868 9.2868 9.9331 9.9331 10.7339 10.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2642-0.0000 ( 1559 PWs) bands (ev): -6.8098 -6.8098 -4.8124 -4.8124 -2.7935 -2.7935 -2.1068 -2.1068 1.4538 1.4538 2.6137 2.6137 3.2260 3.2260 3.6855 3.6855 5.6561 5.6561 7.5615 7.5615 8.3866 8.3866 9.4006 9.4006 10.1074 10.1074 11.8753 11.8753 12.1567 12.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.1289 ( 1550 PWs) bands (ev): -6.6046 -6.6046 -4.6663 -4.6663 -3.5757 -3.5757 -2.2997 -2.2997 1.6443 1.6443 3.1208 3.1208 3.9423 3.9423 4.1667 4.1667 4.9424 4.9424 7.0583 7.0583 9.1502 9.1502 9.4043 9.4043 10.3096 10.3096 11.2415 11.2415 11.6448 11.6448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.2577 ( 1555 PWs) bands (ev): -6.0274 -6.0274 -4.9720 -4.9720 -3.8985 -3.8985 -3.1125 -3.1125 2.0968 2.0968 3.6724 3.6724 4.2297 4.2297 4.8964 4.8964 5.4787 5.4787 7.3516 7.3516 7.8402 7.8402 9.3849 9.3849 10.2501 10.2501 10.6512 10.6512 10.8341 10.8341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3962-0.0000 ( 1541 PWs) bands (ev): -5.9925 -5.9925 -5.1984 -5.1984 -2.3494 -2.3494 -2.0939 -2.0939 1.0663 1.0663 1.9016 1.9016 3.1288 3.1288 3.2124 3.2124 5.2994 5.2994 6.1817 6.1817 8.1593 8.1593 8.6725 8.6725 11.6376 11.6376 12.2058 12.2058 12.3983 12.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3962 0.1289 ( 1538 PWs) bands (ev): -5.7926 -5.7926 -5.0141 -5.0141 -3.0189 -3.0189 -2.5110 -2.5110 1.2515 1.2515 2.0844 2.0844 3.8429 3.8429 3.9830 3.9830 4.6144 4.6144 5.6972 5.6972 8.9934 8.9934 9.3404 9.3404 10.9896 10.9896 11.3541 11.3541 11.9662 11.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7878 0.7878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3962 0.2577 ( 1543 PWs) bands (ev): -5.2269 -5.2269 -4.6086 -4.6086 -3.9569 -3.9569 -3.4431 -3.4431 1.7039 1.7039 2.5512 2.5512 3.4134 3.4134 3.9008 3.9008 6.0293 6.0293 6.7797 6.7797 8.4541 8.4541 9.1014 9.1014 10.1957 10.1957 10.5966 10.5966 11.8590 11.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 1564 PWs) bands (ev): -6.2822 -6.2822 -6.2822 -6.2822 -2.6640 -2.6640 -2.6640 -2.6640 2.0511 2.0511 2.0511 2.0511 6.5563 6.5563 6.5563 6.5563 6.7453 6.7453 6.7453 6.7453 8.8546 8.8546 8.8546 8.8546 9.5255 9.5255 9.5255 9.5255 12.3805 12.3805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1289 ( 1564 PWs) bands (ev): -6.0807 -6.0807 -6.0807 -6.0807 -3.2960 -3.2960 -3.2960 -3.2960 2.9728 2.9728 2.9728 2.9728 6.7099 6.7099 6.7099 6.7099 6.8390 6.8390 6.8390 6.8390 8.5797 8.5797 8.5797 8.5797 9.1930 9.1930 9.1930 9.1930 11.4922 11.4922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2577 ( 1554 PWs) bands (ev): -5.5237 -5.5237 -5.5237 -5.5237 -4.3684 -4.3684 -4.3684 -4.3684 4.7036 4.7036 4.7036 4.7036 6.8750 6.8750 6.8750 6.8750 7.1115 7.1115 7.1115 7.1115 7.9995 7.9995 7.9995 7.9995 8.5109 8.5109 8.5109 8.5109 10.0311 10.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.1321 0.0000 ( 1566 PWs) bands (ev): -6.1323 -6.1323 -6.1322 -6.1322 -2.5577 -2.5577 -2.5577 -2.5577 2.2013 2.2013 2.2036 2.2036 4.2781 4.2781 4.2874 4.2874 7.8119 7.8119 7.8273 7.8273 9.1058 9.1058 9.1178 9.1178 9.4877 9.4877 9.5007 9.5007 12.3878 12.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1321 0.1289 ( 1566 PWs) bands (ev): -5.9320 -5.9320 -5.9319 -5.9319 -3.1757 -3.1757 -3.1757 -3.1757 3.0500 3.0500 3.0537 3.0537 4.4974 4.4974 4.5102 4.5102 7.2903 7.2903 7.3047 7.3047 8.9734 8.9734 8.9824 8.9824 9.8172 9.8172 9.8207 9.8207 11.5202 11.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9417 0.9417 0.8924 0.8924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1321 0.2577 ( 1554 PWs) bands (ev): -5.3784 -5.3784 -5.3781 -5.3781 -4.2339 -4.2339 -4.2337 -4.2337 4.2873 4.2873 4.2939 4.2939 5.2212 5.2212 5.2456 5.2456 6.8135 6.8135 6.8335 6.8335 8.1279 8.1279 8.1413 8.1413 9.9764 9.9764 9.9813 9.9813 10.4354 10.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.0000 ( 1562 PWs) bands (ev): -5.7485 -5.7485 -5.7484 -5.7484 -2.2893 -2.2893 -2.2893 -2.2893 2.0048 2.0048 2.0136 2.0136 2.9431 2.9431 2.9604 2.9604 6.3381 6.3381 6.3557 6.3557 8.7491 8.7491 8.7602 8.7602 11.1102 11.1102 11.1273 11.1273 12.3627 12.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.1289 ( 1554 PWs) bands (ev): -5.5521 -5.5521 -5.5520 -5.5520 -2.8686 -2.8686 -2.8686 -2.8686 2.2392 2.2392 2.2437 2.2437 3.6783 3.6783 3.6956 3.6956 5.7611 5.7611 5.7793 5.7793 9.3548 9.3548 9.3602 9.3602 10.8916 10.8916 10.9124 10.9124 11.6640 11.6660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 0.2577 ( 1550 PWs) bands (ev): -5.0126 -5.0126 -5.0123 -5.0123 -3.8825 -3.8825 -3.8823 -3.8823 2.7083 2.7083 2.7101 2.7101 4.0769 4.0769 4.0880 4.0880 6.3764 6.3764 6.3896 6.3896 8.5920 8.5920 8.6017 8.6017 10.5277 10.5277 10.5424 10.5424 11.4518 11.4525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3962 0.0000 ( 1538 PWs) bands (ev): -5.3723 -5.3723 -5.3722 -5.3722 -2.0228 -2.0228 -2.0228 -2.0228 0.8638 0.8638 0.8648 0.8648 3.4751 3.4751 3.4838 3.4838 5.1871 5.1871 5.1988 5.1988 8.0108 8.0108 8.0155 8.0155 12.2037 12.2037 12.2435 12.2435 12.3941 12.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3962 0.1289 ( 1546 PWs) bands (ev): -5.1819 -5.1819 -5.1818 -5.1818 -2.5619 -2.5619 -2.5619 -2.5619 1.0490 1.0490 1.0496 1.0496 4.0600 4.0600 4.0777 4.0777 4.7216 4.7216 4.7412 4.7412 8.8747 8.8747 8.8776 8.8776 11.2524 11.2524 11.2583 11.2583 12.2925 12.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3962 0.2577 ( 1548 PWs) bands (ev): -4.6676 -4.6676 -4.6675 -4.6675 -3.5192 -3.5192 -3.5192 -3.5192 1.4963 1.4963 1.4964 1.4964 3.2528 3.2528 3.2553 3.2553 6.5298 6.5298 6.5340 6.5340 8.9495 8.9495 8.9548 8.9548 10.1141 10.1141 10.1218 10.1218 12.1019 12.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0112 ev ! total energy = -82.03785054 Ry Harris-Foulkes estimate = -82.03785054 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 13.03934463 Ry hartree contribution = 7.13275491 Ry xc contribution = -20.78720549 Ry ewald contribution = -81.42263527 Ry smearing contrib. (-TS) = -0.00010932 Ry convergence has been achieved in 12 iterations Writing output data file SN.save init_run : 1.26s CPU 1.34s WALL ( 1 calls) electrons : 25.18s CPU 25.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.58s CPU 21.15s WALL ( 12 calls) sum_band : 4.18s CPU 4.28s WALL ( 12 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.01s CPU 0.02s WALL ( 13 calls) newd : 0.39s CPU 0.39s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1500 calls) cegterg : 19.83s CPU 20.08s WALL ( 720 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.54s WALL ( 720 calls) addusdens : 0.15s CPU 0.16s WALL ( 12 calls) Called by *egterg: h_psi : 11.87s CPU 12.00s WALL ( 2631 calls) s_psi : 0.56s CPU 0.69s WALL ( 2631 calls) g_psi : 0.02s CPU 0.02s WALL ( 1851 calls) cdiaghg : 6.53s CPU 6.50s WALL ( 2571 calls) cegterg:over : 0.43s CPU 0.44s WALL ( 1851 calls) cegterg:upda : 0.31s CPU 0.32s WALL ( 1851 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 720 calls) cdiaghg:chol : 0.36s CPU 0.35s WALL ( 2571 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 2571 calls) cdiaghg:para : 0.44s CPU 0.44s WALL ( 5142 calls) Called by h_psi: h_psi:vloc : 10.43s CPU 10.44s WALL ( 2631 calls) h_psi:vnl : 1.43s CPU 1.55s WALL ( 2631 calls) add_vuspsi : 0.68s CPU 0.79s WALL ( 2631 calls) General routines calbec : 0.99s CPU 1.00s WALL ( 3351 calls) fft : 0.05s CPU 0.05s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 11.86s CPU 11.89s WALL ( 261748 calls) interpolate : 0.03s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 5.44s CPU 5.54s WALL ( 262235 calls) PWSCF : 28.65s CPU 30.74s WALL This run was terminated on: 20:56: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=