Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:19:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 62 51 16 1891 1388 244 Max 63 52 17 1896 1418 248 Sum 2255 1849 579 68179 50597 8853 bravais-lattice index = 14 lattice parameter (alat) = 9.6117 a.u. unit-cell volume = 683.5591 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 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)= 9.611681 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333432 celldm(5)= -0.333432 celldm(6)= -0.333137 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333137 0.942879 0.000000 ) a(3) = ( -0.333432 -0.471439 0.816436 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353319 0.612418 ) b(2) = ( 0.000000 1.060582 0.612418 ) b(3) = ( 0.000000 0.000000 1.224835 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) C 4.00 12.01070 C( 1.00) 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041392), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082784), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6124176), wk = 0.0046296 k( 5) = ( 0.0000000 0.1767637 0.1020696), wk = 0.0185185 k( 6) = ( 0.0000000 0.1767637 0.3062088), wk = 0.0185185 k( 7) = ( 0.0000000 0.1767637 0.5103480), wk = 0.0185185 k( 8) = ( 0.0000000 0.3535273 0.2041392), wk = 0.0185185 k( 9) = ( 0.0000000 0.3535273 0.4082784), wk = 0.0185185 k( 10) = ( 0.0000000 0.3535273 0.6124176), wk = 0.0092593 k( 11) = ( 0.0000000 0.3535273 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5302910 -0.3062088), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5302910 -0.1020696), wk = 0.0185185 k( 14) = ( 0.1666667 0.0588864 0.1020696), wk = 0.0185185 k( 15) = ( 0.1666667 0.0588864 0.3062088), wk = 0.0185185 k( 16) = ( 0.1666667 0.0588864 0.5103480), wk = 0.0185185 k( 17) = ( 0.1666667 0.2356501 0.2041392), wk = 0.0185185 k( 18) = ( 0.1666667 0.2356501 0.4082784), wk = 0.0185185 k( 19) = ( 0.1666667 0.2356501 0.6124176), wk = 0.0092593 k( 20) = ( 0.1666667 0.2356501 0.0000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.4124138 0.3062088), wk = 0.0185185 k( 22) = ( 0.1666667 0.4124138 0.5103480), wk = 0.0185185 k( 23) = ( 0.1666667 0.4124138 -0.1020696), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4714045 -0.2041392), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4714045 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4714045 -0.8165568), wk = 0.0185185 k( 27) = ( 0.1666667 -0.4714045 -0.6124176), wk = 0.0092593 k( 28) = ( 0.1666667 -0.2946409 -0.1020696), wk = 0.0185185 k( 29) = ( 0.1666667 -0.2946409 0.3062088), wk = 0.0185185 k( 30) = ( 0.1666667 -0.2946409 -0.7144872), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1178772 0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1178772 0.2041392), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1178772 0.4082784), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1178772 -0.6124176), wk = 0.0092593 k( 35) = ( 0.3333333 0.1177729 0.2041392), wk = 0.0185185 k( 36) = ( 0.3333333 0.1177729 0.4082784), wk = 0.0185185 k( 37) = ( 0.3333333 0.1177729 0.6124176), wk = 0.0092593 k( 38) = ( 0.3333333 0.1177729 0.0000000), wk = 0.0092593 k( 39) = ( 0.3333333 0.2945365 0.3062088), wk = 0.0185185 k( 40) = ( 0.3333333 0.2945365 0.5103480), wk = 0.0185185 k( 41) = ( 0.3333333 0.2945365 -0.1020696), wk = 0.0185185 k( 42) = ( 0.3333333 0.4713002 0.4082784), wk = 0.0185185 k( 43) = ( 0.3333333 0.4713002 0.6124176), wk = 0.0092593 k( 44) = ( 0.3333333 0.4713002 -0.2041392), wk = 0.0185185 k( 45) = ( 0.3333333 0.4713002 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 -0.4125181 -0.1020696), wk = 0.0185185 k( 47) = ( 0.3333333 -0.4125181 0.3062088), wk = 0.0185185 k( 48) = ( 0.3333333 -0.4125181 -0.7144872), wk = 0.0185185 k( 49) = ( 0.3333333 -0.2357544 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.2357544 0.2041392), wk = 0.0185185 k( 51) = ( 0.3333333 -0.2357544 0.4082784), wk = 0.0185185 k( 52) = ( 0.3333333 -0.2357544 -0.6124176), wk = 0.0092593 k( 53) = ( 0.3333333 -0.0589908 0.1020696), wk = 0.0185185 k( 54) = ( 0.3333333 -0.0589908 0.3062088), wk = 0.0185185 k( 55) = ( 0.3333333 -0.0589908 0.5103480), wk = 0.0185185 k( 56) = ( -0.5000000 -0.1766593 -0.3062088), wk = 0.0092593 k( 57) = ( -0.5000000 -0.1766593 -0.1020696), wk = 0.0185185 k( 58) = ( -0.5000000 0.0001043 -0.2041392), wk = 0.0185185 k( 59) = ( -0.5000000 0.0001043 -0.0000000), wk = 0.0092593 k( 60) = ( -0.5000000 0.0001043 -0.8165568), wk = 0.0185185 k( 61) = ( -0.5000000 0.0001043 -0.6124176), wk = 0.0092593 k( 62) = ( -0.5000000 0.1768680 -0.1020696), wk = 0.0185185 k( 63) = ( -0.5000000 0.1768680 0.3062088), wk = 0.0185185 k( 64) = ( -0.5000000 0.1768680 -0.7144872), wk = 0.0185185 k( 65) = ( -0.5000000 -0.7069503 -0.6124176), wk = 0.0046296 k( 66) = ( -0.5000000 -0.7069503 -0.4082784), wk = 0.0092593 k( 67) = ( -0.5000000 -0.7069503 -0.2041392), wk = 0.0092593 k( 68) = ( -0.5000000 -0.7069503 -1.2248352), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 14) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 16) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 20) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 26) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 29) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 30) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 35) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 37) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 38) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 39) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 40) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 41) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 42) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 43) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 44) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 45) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 46) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 47) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 49) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 54) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 57) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0185185 k( 58) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 59) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 60) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0185185 k( 61) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 62) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 63) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 64) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0185185 k( 65) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 68179 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 50597 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 362, 40) NL pseudopotentials 0.25 Mb ( 181, 90) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1892) G-vector shells 0.01 Mb ( 865) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 362, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 90, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.98712, renormalised to 32.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 13.2 secs total energy = -247.54672914 Ry Harris-Foulkes estimate = -248.23554988 Ry estimated scf accuracy < 0.89924123 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 4.2 total cpu time spent up to now is 22.5 secs total energy = -247.70923323 Ry Harris-Foulkes estimate = -248.16231462 Ry estimated scf accuracy < 0.89217141 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.1 total cpu time spent up to now is 30.1 secs total energy = -247.92682943 Ry Harris-Foulkes estimate = -247.93362716 Ry estimated scf accuracy < 0.01572146 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 4.6 total cpu time spent up to now is 39.3 secs total energy = -247.93026537 Ry Harris-Foulkes estimate = -247.93034705 Ry estimated scf accuracy < 0.00050897 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 4.4 total cpu time spent up to now is 48.7 secs total energy = -247.93039112 Ry Harris-Foulkes estimate = -247.93041202 Ry estimated scf accuracy < 0.00005557 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 56.0 secs total energy = -247.93040203 Ry Harris-Foulkes estimate = -247.93040196 Ry estimated scf accuracy < 0.00000090 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 3.4 total cpu time spent up to now is 65.7 secs total energy = -247.93040260 Ry Harris-Foulkes estimate = -247.93040255 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6363 PWs) bands (ev): -48.4246 -48.4246 -48.4103 -48.4103 -20.5246 -20.5246 -20.4347 -20.4347 -20.3178 -20.3178 -20.2573 -20.2573 -20.2539 -20.2539 -20.2414 -20.2414 -9.6038 -9.6038 -6.4479 -6.4479 -2.4489 -2.4489 1.3449 1.3449 1.4265 1.4265 2.7854 2.7854 3.2242 3.2242 3.5417 3.5417 5.4663 5.4663 6.7656 6.7656 6.7734 6.7734 8.3162 8.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6357 PWs) bands (ev): -48.4246 -48.4246 -48.4103 -48.4103 -20.5247 -20.5247 -20.4353 -20.4353 -20.3174 -20.3174 -20.2583 -20.2583 -20.2541 -20.2541 -20.2407 -20.2407 -9.5784 -9.5784 -6.4399 -6.4399 -2.4861 -2.4861 0.8984 0.8984 1.4187 1.4187 2.7649 2.7649 3.1004 3.1004 3.6300 3.6300 6.2160 6.2160 6.5817 6.5817 7.0842 7.0842 8.3612 8.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4083 ( 6344 PWs) bands (ev): -48.4245 -48.4245 -48.4103 -48.4103 -20.5248 -20.5248 -20.4364 -20.4364 -20.3167 -20.3167 -20.2607 -20.2607 -20.2540 -20.2540 -20.2395 -20.2395 -9.5278 -9.5278 -6.4160 -6.4160 -2.5581 -2.5581 0.0700 0.0700 1.4695 1.4695 2.7476 2.7476 3.2215 3.2215 3.7303 3.7303 6.2644 6.2644 7.3954 7.3954 7.8496 7.8496 8.4663 8.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6300 PWs) bands (ev): -48.4245 -48.4245 -48.4103 -48.4103 -20.5248 -20.5248 -20.4370 -20.4370 -20.3162 -20.3162 -20.2617 -20.2617 -20.2539 -20.2539 -20.2388 -20.2388 -9.5025 -9.5025 -6.3997 -6.3997 -2.5931 -2.5931 -0.2863 -0.2863 1.4942 1.4942 2.7060 2.7060 3.3479 3.3479 3.8130 3.8130 6.1264 6.1264 8.0791 8.0791 8.3007 8.3007 8.5676 8.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.1021 ( 6353 PWs) bands (ev): -48.4236 -48.4236 -48.4112 -48.4112 -20.5162 -20.5162 -20.4379 -20.4379 -20.3163 -20.3163 -20.2613 -20.2613 -20.2564 -20.2564 -20.2425 -20.2425 -9.5512 -9.5512 -6.5868 -6.5868 -2.1578 -2.1578 1.2878 1.2878 1.3832 1.3832 2.4470 2.4470 2.8370 2.8370 3.0931 3.0931 5.9892 5.9892 7.2586 7.2586 7.3378 7.3378 8.6388 8.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.3062 ( 6338 PWs) bands (ev): -48.4236 -48.4236 -48.4113 -48.4113 -20.5162 -20.5162 -20.4388 -20.4388 -20.3156 -20.3156 -20.2620 -20.2620 -20.2576 -20.2576 -20.2414 -20.2414 -9.5123 -9.5123 -6.5755 -6.5755 -2.2139 -2.2139 0.5849 0.5849 1.4012 1.4012 2.4245 2.4245 2.8184 2.8184 3.2483 3.2483 6.8641 6.8641 7.1529 7.1529 7.8742 7.8742 8.7919 8.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.5103 ( 6323 PWs) bands (ev): -48.4235 -48.4235 -48.4113 -48.4113 -20.5164 -20.5164 -20.4397 -20.4397 -20.3150 -20.3150 -20.2634 -20.2634 -20.2581 -20.2581 -20.2403 -20.2403 -9.4739 -9.4739 -6.5566 -6.5566 -2.2648 -2.2648 -0.0546 -0.0546 1.4470 1.4470 2.3868 2.3868 2.8899 2.8899 3.5341 3.5341 6.7894 6.7894 8.0487 8.0487 8.5741 8.5741 8.7374 8.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3535 0.2041 ( 6344 PWs) bands (ev): -48.4210 -48.4210 -48.4139 -48.4139 -20.4945 -20.4945 -20.4488 -20.4488 -20.3105 -20.3105 -20.2793 -20.2793 -20.2537 -20.2537 -20.2457 -20.2457 -9.4371 -9.4371 -6.8494 -6.8494 -1.4689 -1.4689 1.2129 1.2129 1.3440 1.3440 1.7112 1.7112 2.1110 2.1110 2.4391 2.4391 6.9986 6.9986 8.4380 8.4380 8.5714 8.5714 8.6199 8.6199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3535 0.4083 ( 6325 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4944 -20.4944 -20.4495 -20.4495 -20.3098 -20.3098 -20.2799 -20.2799 -20.2551 -20.2551 -20.2444 -20.2444 -9.4103 -9.4103 -6.8426 -6.8426 -1.5071 -1.5071 0.5873 0.5873 1.3362 1.3362 1.7299 1.7299 2.1449 2.1449 2.7817 2.7817 7.5922 7.5922 8.3550 8.3550 8.9962 8.9962 9.2929 9.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3535 0.6124 ( 6326 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4943 -20.4943 -20.4499 -20.4499 -20.3094 -20.3094 -20.2803 -20.2803 -20.2559 -20.2559 -20.2437 -20.2437 -9.3974 -9.3974 -6.8358 -6.8358 -1.5185 -1.5185 0.2578 0.2578 1.3369 1.3369 1.7591 1.7591 2.1344 2.1344 3.0943 3.0943 8.0527 8.0527 8.1855 8.1855 8.9950 8.9950 9.2606 9.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3535 0.0000 ( 6338 PWs) bands (ev): -48.4210 -48.4210 -48.4138 -48.4138 -20.4944 -20.4944 -20.4485 -20.4485 -20.3108 -20.3108 -20.2791 -20.2791 -20.2529 -20.2529 -20.2462 -20.2462 -9.4511 -9.4511 -6.8496 -6.8496 -1.4436 -1.4436 1.2371 1.2371 1.4132 1.4132 1.8102 1.8102 2.1433 2.1433 2.4915 2.4915 6.6103 6.6103 8.0279 8.0279 8.3188 8.3188 8.5817 8.5817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5303-0.3062 ( 6300 PWs) bands (ev): -48.4174 -48.4174 -48.4174 -48.4174 -20.4687 -20.4687 -20.4687 -20.4687 -20.2980 -20.2980 -20.2980 -20.2980 -20.2497 -20.2497 -20.2497 -20.2497 -9.3745 -9.3745 -6.9770 -6.9770 -0.9808 -0.9808 1.0644 1.0644 1.3430 1.3430 1.3690 1.3690 1.6915 1.6915 2.2167 2.2167 7.5182 7.5182 8.8890 8.8890 9.3170 9.3170 9.6222 9.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5303-0.1021 ( 6320 PWs) bands (ev): -48.4175 -48.4175 -48.4174 -48.4174 -20.4690 -20.4690 -20.4684 -20.4684 -20.2987 -20.2987 -20.2975 -20.2975 -20.2510 -20.2510 -20.2485 -20.2485 -9.3753 -9.3753 -6.9737 -6.9737 -0.9693 -0.9693 0.9210 0.9210 1.1218 1.1218 1.3431 1.3431 1.9290 1.9290 2.4977 2.4977 7.5932 7.5932 8.2511 8.2511 9.1387 9.1387 9.4830 9.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0589 0.1021 ( 6353 PWs) bands (ev): -48.4236 -48.4236 -48.4112 -48.4112 -20.5162 -20.5162 -20.4379 -20.4379 -20.3163 -20.3163 -20.2613 -20.2613 -20.2564 -20.2564 -20.2425 -20.2425 -9.5512 -9.5512 -6.5868 -6.5868 -2.1578 -2.1578 1.2878 1.2878 1.3832 1.3832 2.4470 2.4470 2.8370 2.8370 3.0931 3.0931 5.9892 5.9892 7.2586 7.2586 7.3378 7.3378 8.6388 8.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.3062 ( 6338 PWs) bands (ev): -48.4236 -48.4236 -48.4113 -48.4113 -20.5162 -20.5162 -20.4388 -20.4388 -20.3156 -20.3156 -20.2620 -20.2620 -20.2576 -20.2576 -20.2414 -20.2414 -9.5123 -9.5123 -6.5755 -6.5755 -2.2139 -2.2139 0.5849 0.5849 1.4012 1.4012 2.4245 2.4245 2.8184 2.8184 3.2483 3.2483 6.8641 6.8641 7.1529 7.1529 7.8742 7.8742 8.7919 8.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0589 0.5103 ( 6323 PWs) bands (ev): -48.4235 -48.4235 -48.4113 -48.4113 -20.5164 -20.5164 -20.4397 -20.4397 -20.3150 -20.3150 -20.2634 -20.2634 -20.2581 -20.2581 -20.2403 -20.2403 -9.4739 -9.4739 -6.5566 -6.5566 -2.2648 -2.2648 -0.0546 -0.0546 1.4470 1.4470 2.3868 2.3868 2.8899 2.8899 3.5341 3.5341 6.7894 6.7894 8.0487 8.0487 8.5741 8.5741 8.7374 8.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357 0.2041 ( 6338 PWs) bands (ev): -48.4210 -48.4210 -48.4138 -48.4138 -20.4944 -20.4944 -20.4485 -20.4485 -20.3108 -20.3108 -20.2791 -20.2791 -20.2529 -20.2529 -20.2462 -20.2462 -9.4511 -9.4511 -6.8496 -6.8496 -1.4436 -1.4436 1.2371 1.2371 1.4132 1.4132 1.8102 1.8102 2.1433 2.1433 2.4915 2.4915 6.6103 6.6103 8.0279 8.0279 8.3188 8.3188 8.5817 8.5817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357 0.4083 ( 6384 PWs) bands (ev): -48.4210 -48.4210 -48.4139 -48.4139 -20.4945 -20.4945 -20.4493 -20.4493 -20.3104 -20.3104 -20.2799 -20.2799 -20.2545 -20.2545 -20.2452 -20.2452 -9.4201 -9.4201 -6.8352 -6.8352 -1.4742 -1.4742 0.4979 0.4979 1.3063 1.3063 1.8262 1.8262 2.2285 2.2285 2.8174 2.8174 7.7279 7.7279 8.0309 8.0309 8.9741 8.9741 9.2256 9.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357 0.6124 ( 6330 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4944 -20.4944 -20.4496 -20.4496 -20.3099 -20.3099 -20.2802 -20.2802 -20.2551 -20.2551 -20.2443 -20.2443 -9.4052 -9.4052 -6.8242 -6.8242 -1.4812 -1.4812 0.1485 0.1485 1.2447 1.2447 1.8443 1.8443 2.2418 2.2418 3.1204 3.1204 7.9352 7.9352 8.3862 8.3862 9.1646 9.1646 9.3562 9.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357 0.0000 ( 6331 PWs) bands (ev): -48.4211 -48.4211 -48.4138 -48.4138 -20.4944 -20.4944 -20.4480 -20.4480 -20.3112 -20.3112 -20.2787 -20.2787 -20.2520 -20.2520 -20.2469 -20.2469 -9.4672 -9.4672 -6.8533 -6.8533 -1.4224 -1.4224 1.4511 1.4511 1.4578 1.4578 1.8634 1.8634 2.1567 2.1567 2.5744 2.5744 5.9694 5.9694 7.5994 7.5994 8.3456 8.3456 8.4334 8.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4124 0.3062 ( 6320 PWs) bands (ev): -48.4175 -48.4175 -48.4174 -48.4174 -20.4690 -20.4690 -20.4684 -20.4684 -20.2987 -20.2987 -20.2975 -20.2975 -20.2510 -20.2510 -20.2485 -20.2485 -9.3753 -9.3753 -6.9737 -6.9737 -0.9693 -0.9693 0.9210 0.9210 1.1218 1.1218 1.3431 1.3431 1.9290 1.9290 2.4977 2.4977 7.5932 7.5932 8.2511 8.2511 9.1387 9.1387 9.4830 9.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4124 0.5103 ( 6330 PWs) bands (ev): -48.4174 -48.4174 -48.4174 -48.4174 -20.4689 -20.4689 -20.4687 -20.4687 -20.2984 -20.2984 -20.2981 -20.2981 -20.2499 -20.2499 -20.2497 -20.2497 -9.3703 -9.3703 -6.9577 -6.9577 -0.9453 -0.9453 0.7191 0.7191 0.8141 0.8141 1.2077 1.2077 2.3333 2.3333 2.6224 2.6224 8.6241 8.6241 8.7471 8.7471 9.2554 9.2554 9.3729 9.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4124-0.1021 ( 6334 PWs) bands (ev): -48.4175 -48.4175 -48.4173 -48.4173 -20.4693 -20.4693 -20.4681 -20.4681 -20.2991 -20.2991 -20.2969 -20.2969 -20.2521 -20.2521 -20.2473 -20.2473 -9.3820 -9.3820 -6.9832 -6.9832 -0.9709 -0.9709 1.0518 1.0518 1.1380 1.1380 1.2151 1.2151 2.2272 2.2272 2.5838 2.5838 6.8731 6.8731 7.1645 7.1645 9.2810 9.2810 9.5426 9.5427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714-0.2041 ( 6325 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4944 -20.4944 -20.4495 -20.4495 -20.3098 -20.3098 -20.2799 -20.2799 -20.2551 -20.2551 -20.2444 -20.2444 -9.4103 -9.4103 -6.8426 -6.8426 -1.5071 -1.5071 0.5873 0.5873 1.3362 1.3362 1.7299 1.7299 2.1449 2.1449 2.7817 2.7817 7.5922 7.5922 8.3550 8.3550 8.9962 8.9962 9.2929 9.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714-0.0000 ( 6384 PWs) bands (ev): -48.4210 -48.4210 -48.4139 -48.4139 -20.4945 -20.4945 -20.4493 -20.4493 -20.3104 -20.3104 -20.2799 -20.2799 -20.2545 -20.2545 -20.2452 -20.2452 -9.4201 -9.4201 -6.8352 -6.8352 -1.4742 -1.4742 0.4979 0.4979 1.3063 1.3063 1.8262 1.8262 2.2285 2.2285 2.8174 2.8174 7.7279 7.7279 8.0309 8.0309 8.9741 8.9741 9.2256 9.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714-0.8166 ( 6298 PWs) bands (ev): -48.4208 -48.4208 -48.4139 -48.4139 -20.4943 -20.4943 -20.4500 -20.4500 -20.3089 -20.3089 -20.2802 -20.2802 -20.2566 -20.2566 -20.2430 -20.2430 -9.3917 -9.3917 -6.8517 -6.8517 -1.5605 -1.5605 0.7133 0.7133 0.8960 0.8960 1.7154 1.7154 2.5133 2.5133 2.8225 2.8225 7.0928 7.0928 8.4246 8.4246 8.7451 8.7451 9.0874 9.0874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714-0.6124 ( 6316 PWs) bands (ev): -48.4208 -48.4208 -48.4140 -48.4140 -20.4943 -20.4943 -20.4504 -20.4504 -20.3085 -20.3085 -20.2805 -20.2805 -20.2573 -20.2573 -20.2423 -20.2423 -9.3830 -9.3830 -6.8533 -6.8533 -1.5808 -1.5808 0.4955 0.4955 0.9261 0.9261 1.7349 1.7349 2.5869 2.5869 3.0883 3.0883 6.8100 6.8100 7.9576 7.9576 8.7229 8.7229 9.4648 9.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946-0.1021 ( 6338 PWs) bands (ev): -48.4236 -48.4236 -48.4113 -48.4113 -20.5162 -20.5162 -20.4388 -20.4388 -20.3156 -20.3156 -20.2620 -20.2620 -20.2576 -20.2576 -20.2414 -20.2414 -9.5123 -9.5123 -6.5755 -6.5755 -2.2139 -2.2139 0.5849 0.5849 1.4012 1.4012 2.4245 2.4245 2.8184 2.8184 3.2483 3.2483 6.8641 6.8641 7.1529 7.1529 7.8742 7.8742 8.7919 8.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946 0.3062 ( 6334 PWs) bands (ev): -48.4235 -48.4235 -48.4113 -48.4113 -20.5164 -20.5164 -20.4396 -20.4396 -20.3149 -20.3149 -20.2621 -20.2621 -20.2592 -20.2592 -20.2404 -20.2404 -9.4804 -9.4804 -6.5729 -6.5729 -2.2828 -2.2828 0.6163 0.6163 0.8800 0.8800 2.4265 2.4265 2.9965 2.9965 3.2697 3.2697 7.0928 7.0928 7.6797 7.6797 7.8530 7.8530 8.8787 8.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946-0.7145 ( 6316 PWs) bands (ev): -48.4234 -48.4234 -48.4113 -48.4113 -20.5165 -20.5165 -20.4403 -20.4403 -20.3141 -20.3141 -20.2630 -20.2630 -20.2599 -20.2599 -20.2393 -20.2393 -9.4489 -9.4489 -6.5642 -6.5642 -2.3461 -2.3461 0.1427 0.1427 0.9244 0.9244 2.4793 2.4793 3.0766 3.0766 3.5167 3.5167 7.1284 7.1284 7.4079 7.4079 8.5287 8.5287 8.8686 8.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.0000 ( 6357 PWs) bands (ev): -48.4246 -48.4246 -48.4103 -48.4103 -20.5247 -20.5247 -20.4353 -20.4353 -20.3174 -20.3174 -20.2583 -20.2583 -20.2541 -20.2541 -20.2407 -20.2407 -9.5784 -9.5784 -6.4399 -6.4399 -2.4861 -2.4861 0.8984 0.8984 1.4187 1.4187 2.7649 2.7649 3.1004 3.1004 3.6300 3.6300 6.2160 6.2160 6.5817 6.5817 7.0842 7.0842 8.3612 8.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.2041 ( 6331 PWs) bands (ev): -48.4245 -48.4245 -48.4103 -48.4103 -20.5247 -20.5247 -20.4357 -20.4357 -20.3169 -20.3169 -20.2591 -20.2591 -20.2544 -20.2544 -20.2401 -20.2401 -9.5554 -9.5554 -6.4340 -6.4340 -2.5282 -2.5282 0.8551 0.8551 1.0853 1.0853 2.6945 2.6945 3.1605 3.1605 3.6526 3.6526 6.7694 6.7694 6.8127 6.8127 7.0741 7.0741 8.4064 8.4064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.4083 ( 6334 PWs) bands (ev): -48.4245 -48.4245 -48.4104 -48.4104 -20.5249 -20.5249 -20.4368 -20.4368 -20.3162 -20.3162 -20.2610 -20.2610 -20.2545 -20.2545 -20.2390 -20.2390 -9.5096 -9.5096 -6.4152 -6.4152 -2.6095 -2.6095 0.1653 0.1653 1.1197 1.1197 2.7194 2.7194 3.3226 3.3226 3.7228 3.7228 6.6006 6.6006 7.5669 7.5669 7.7970 7.7970 8.5011 8.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179-0.6124 ( 6298 PWs) bands (ev): -48.4244 -48.4244 -48.4104 -48.4104 -20.5250 -20.5250 -20.4373 -20.4373 -20.3157 -20.3157 -20.2620 -20.2620 -20.2544 -20.2544 -20.2382 -20.2382 -9.4868 -9.4868 -6.4019 -6.4019 -2.6489 -2.6489 -0.1696 -0.1696 1.1793 1.1793 2.7160 2.7160 3.4266 3.4266 3.8021 3.8021 6.4887 6.4887 7.8590 7.8590 8.3827 8.3827 8.5234 8.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1178 0.2041 ( 6344 PWs) bands (ev): -48.4210 -48.4210 -48.4139 -48.4139 -20.4945 -20.4945 -20.4488 -20.4488 -20.3105 -20.3105 -20.2793 -20.2793 -20.2537 -20.2537 -20.2457 -20.2457 -9.4371 -9.4371 -6.8494 -6.8494 -1.4689 -1.4689 1.2129 1.2129 1.3440 1.3440 1.7112 1.7112 2.1110 2.1110 2.4391 2.4391 6.9986 6.9986 8.4380 8.4380 8.5714 8.5714 8.6199 8.6199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1178 0.4083 ( 6325 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4944 -20.4944 -20.4495 -20.4495 -20.3098 -20.3098 -20.2799 -20.2799 -20.2551 -20.2551 -20.2444 -20.2444 -9.4103 -9.4103 -6.8426 -6.8426 -1.5071 -1.5071 0.5873 0.5873 1.3362 1.3362 1.7299 1.7299 2.1449 2.1449 2.7817 2.7817 7.5922 7.5922 8.3550 8.3550 8.9962 8.9962 9.2929 9.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1178 0.6124 ( 6326 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4943 -20.4943 -20.4499 -20.4499 -20.3094 -20.3094 -20.2803 -20.2803 -20.2559 -20.2559 -20.2437 -20.2437 -9.3974 -9.3974 -6.8358 -6.8358 -1.5185 -1.5185 0.2578 0.2578 1.3369 1.3369 1.7591 1.7591 2.1344 2.1344 3.0943 3.0943 8.0527 8.0527 8.1855 8.1855 8.9950 8.9950 9.2606 9.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1178 0.0000 ( 6338 PWs) bands (ev): -48.4210 -48.4210 -48.4138 -48.4138 -20.4944 -20.4944 -20.4485 -20.4485 -20.3108 -20.3108 -20.2791 -20.2791 -20.2529 -20.2529 -20.2462 -20.2462 -9.4511 -9.4511 -6.8496 -6.8496 -1.4436 -1.4436 1.2371 1.2371 1.4132 1.4132 1.8102 1.8102 2.1433 2.1433 2.4915 2.4915 6.6103 6.6103 8.0279 8.0279 8.3188 8.3188 8.5817 8.5817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2945 0.3062 ( 6320 PWs) bands (ev): -48.4175 -48.4175 -48.4174 -48.4174 -20.4690 -20.4690 -20.4684 -20.4684 -20.2987 -20.2987 -20.2975 -20.2975 -20.2510 -20.2510 -20.2485 -20.2485 -9.3753 -9.3753 -6.9737 -6.9737 -0.9693 -0.9693 0.9210 0.9210 1.1218 1.1218 1.3431 1.3431 1.9290 1.9290 2.4977 2.4977 7.5932 7.5932 8.2511 8.2511 9.1387 9.1387 9.4830 9.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2945 0.5103 ( 6330 PWs) bands (ev): -48.4174 -48.4174 -48.4174 -48.4174 -20.4689 -20.4689 -20.4687 -20.4687 -20.2984 -20.2984 -20.2981 -20.2981 -20.2499 -20.2499 -20.2497 -20.2497 -9.3703 -9.3703 -6.9577 -6.9577 -0.9453 -0.9453 0.7191 0.7191 0.8141 0.8141 1.2077 1.2077 2.3333 2.3333 2.6224 2.6224 8.6241 8.6241 8.7471 8.7471 9.2554 9.2554 9.3729 9.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2945-0.1021 ( 6334 PWs) bands (ev): -48.4175 -48.4175 -48.4173 -48.4173 -20.4693 -20.4693 -20.4681 -20.4681 -20.2991 -20.2991 -20.2969 -20.2969 -20.2521 -20.2521 -20.2473 -20.2473 -9.3820 -9.3820 -6.9832 -6.9832 -0.9709 -0.9709 1.0518 1.0518 1.1380 1.1380 1.2151 1.2151 2.2272 2.2272 2.5838 2.5838 6.8731 6.8731 7.1645 7.1645 9.2809 9.2810 9.5426 9.5427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4713 0.4083 ( 6326 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4943 -20.4943 -20.4499 -20.4499 -20.3094 -20.3094 -20.2803 -20.2803 -20.2559 -20.2559 -20.2437 -20.2437 -9.3974 -9.3974 -6.8358 -6.8358 -1.5185 -1.5185 0.2578 0.2578 1.3369 1.3369 1.7591 1.7591 2.1344 2.1344 3.0943 3.0943 8.0527 8.0527 8.1855 8.1855 8.9950 8.9950 9.2606 9.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4713 0.6124 ( 6330 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4944 -20.4944 -20.4496 -20.4496 -20.3099 -20.3099 -20.2802 -20.2802 -20.2551 -20.2551 -20.2443 -20.2443 -9.4052 -9.4052 -6.8242 -6.8242 -1.4812 -1.4812 0.1485 0.1485 1.2447 1.2447 1.8443 1.8443 2.2418 2.2418 3.1204 3.1204 7.9352 7.9352 8.3862 8.3862 9.1646 9.1646 9.3562 9.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4713-0.2041 ( 6316 PWs) bands (ev): -48.4208 -48.4208 -48.4140 -48.4140 -20.4943 -20.4943 -20.4504 -20.4504 -20.3085 -20.3085 -20.2805 -20.2805 -20.2573 -20.2573 -20.2423 -20.2423 -9.3830 -9.3830 -6.8533 -6.8533 -1.5808 -1.5808 0.4955 0.4955 0.9261 0.9261 1.7349 1.7349 2.5869 2.5869 3.0883 3.0883 6.8100 6.8100 7.9576 7.9576 8.7229 8.7229 9.4648 9.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4713 0.0000 ( 6310 PWs) bands (ev): -48.4208 -48.4208 -48.4140 -48.4140 -20.4942 -20.4942 -20.4507 -20.4507 -20.3080 -20.3080 -20.2806 -20.2806 -20.2580 -20.2580 -20.2416 -20.2416 -9.3763 -9.3763 -6.8592 -6.8592 -1.6059 -1.6059 0.5786 0.5786 0.7024 0.7024 1.7580 1.7580 2.8801 2.8801 3.1951 3.1951 6.2536 6.2536 7.4998 7.4998 9.1181 9.1181 9.4610 9.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125-0.1021 ( 6323 PWs) bands (ev): -48.4235 -48.4235 -48.4113 -48.4113 -20.5164 -20.5164 -20.4397 -20.4397 -20.3150 -20.3150 -20.2634 -20.2634 -20.2581 -20.2581 -20.2403 -20.2403 -9.4739 -9.4739 -6.5566 -6.5566 -2.2648 -2.2648 -0.0546 -0.0546 1.4470 1.4470 2.3868 2.3868 2.8899 2.8899 3.5341 3.5341 6.7894 6.7894 8.0487 8.0487 8.5741 8.5741 8.7374 8.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125 0.3062 ( 6316 PWs) bands (ev): -48.4234 -48.4234 -48.4113 -48.4113 -20.5165 -20.5165 -20.4403 -20.4403 -20.3141 -20.3141 -20.2630 -20.2630 -20.2599 -20.2599 -20.2393 -20.2393 -9.4489 -9.4489 -6.5642 -6.5642 -2.3461 -2.3461 0.1427 0.1427 0.9244 0.9244 2.4793 2.4793 3.0766 3.0766 3.5167 3.5167 7.1284 7.1284 7.4079 7.4079 8.5287 8.5287 8.8686 8.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125-0.7145 ( 6334 PWs) bands (ev): -48.4234 -48.4234 -48.4114 -48.4114 -20.5167 -20.5167 -20.4410 -20.4410 -20.3134 -20.3134 -20.2627 -20.2627 -20.2617 -20.2617 -20.2382 -20.2382 -9.4244 -9.4244 -6.5667 -6.5667 -2.4212 -2.4212 0.3106 0.3106 0.4584 0.4584 2.6317 2.6317 3.3164 3.3164 3.6164 3.6164 6.1865 6.1865 8.1031 8.1031 8.5804 8.5804 8.7122 8.7122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2358-0.0000 ( 6344 PWs) bands (ev): -48.4245 -48.4245 -48.4103 -48.4103 -20.5248 -20.5248 -20.4364 -20.4364 -20.3167 -20.3167 -20.2607 -20.2607 -20.2540 -20.2540 -20.2395 -20.2395 -9.5278 -9.5278 -6.4160 -6.4160 -2.5581 -2.5581 0.0700 0.0700 1.4695 1.4695 2.7476 2.7476 3.2215 3.2215 3.7303 3.7303 6.2644 6.2644 7.3954 7.3954 7.8496 7.8496 8.4663 8.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2358 0.2041 ( 6334 PWs) bands (ev): -48.4245 -48.4245 -48.4104 -48.4104 -20.5249 -20.5249 -20.4368 -20.4368 -20.3162 -20.3162 -20.2610 -20.2610 -20.2545 -20.2545 -20.2390 -20.2390 -9.5096 -9.5096 -6.4152 -6.4152 -2.6095 -2.6095 0.1653 0.1653 1.1197 1.1197 2.7194 2.7194 3.3226 3.3226 3.7228 3.7228 6.6006 6.6006 7.5669 7.5669 7.7970 7.7970 8.5011 8.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2358 0.4083 ( 6310 PWs) bands (ev): -48.4244 -48.4244 -48.4104 -48.4104 -20.5251 -20.5251 -20.4377 -20.4377 -20.3152 -20.3152 -20.2622 -20.2622 -20.2551 -20.2551 -20.2376 -20.2376 -9.4734 -9.4734 -6.4080 -6.4080 -2.7081 -2.7081 0.2979 0.2979 0.5217 0.5217 2.8881 2.8881 3.4712 3.4712 3.7601 3.7601 6.8083 6.8083 7.2859 7.2859 7.8512 7.8512 8.5520 8.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2358-0.6124 ( 6336 PWs) bands (ev): -48.4244 -48.4244 -48.4105 -48.4105 -20.5254 -20.5254 -20.4382 -20.4382 -20.3148 -20.3148 -20.2630 -20.2630 -20.2552 -20.2552 -20.2370 -20.2370 -9.4555 -9.4555 -6.4014 -6.4014 -2.7556 -2.7556 0.0865 0.0865 0.5484 0.5484 2.9665 2.9665 3.5415 3.5415 3.8447 3.8447 6.3778 6.3778 7.3984 7.3984 8.4356 8.4356 8.4423 8.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0590 0.1021 ( 6338 PWs) bands (ev): -48.4236 -48.4236 -48.4113 -48.4113 -20.5162 -20.5162 -20.4388 -20.4388 -20.3156 -20.3156 -20.2620 -20.2620 -20.2576 -20.2576 -20.2414 -20.2414 -9.5123 -9.5123 -6.5755 -6.5755 -2.2139 -2.2139 0.5849 0.5849 1.4012 1.4012 2.4245 2.4245 2.8184 2.8184 3.2483 3.2483 6.8641 6.8641 7.1529 7.1529 7.8742 7.8742 8.7919 8.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0590 0.3062 ( 6334 PWs) bands (ev): -48.4235 -48.4235 -48.4113 -48.4113 -20.5164 -20.5164 -20.4396 -20.4396 -20.3149 -20.3149 -20.2621 -20.2621 -20.2592 -20.2592 -20.2404 -20.2404 -9.4804 -9.4804 -6.5729 -6.5729 -2.2828 -2.2828 0.6163 0.6163 0.8800 0.8800 2.4265 2.4265 2.9965 2.9965 3.2697 3.2697 7.0928 7.0928 7.6797 7.6797 7.8530 7.8530 8.8787 8.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0590 0.5103 ( 6316 PWs) bands (ev): -48.4234 -48.4234 -48.4113 -48.4113 -20.5165 -20.5165 -20.4403 -20.4403 -20.3141 -20.3141 -20.2630 -20.2630 -20.2599 -20.2599 -20.2393 -20.2393 -9.4489 -9.4489 -6.5642 -6.5642 -2.3461 -2.3461 0.1427 0.1427 0.9244 0.9244 2.4793 2.4793 3.0766 3.0766 3.5167 3.5167 7.1284 7.1284 7.4079 7.4079 8.5287 8.5287 8.8686 8.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1767-0.3062 ( 6300 PWs) bands (ev): -48.4174 -48.4174 -48.4174 -48.4174 -20.4687 -20.4687 -20.4687 -20.4687 -20.2980 -20.2980 -20.2980 -20.2980 -20.2497 -20.2497 -20.2497 -20.2497 -9.3745 -9.3745 -6.9770 -6.9770 -0.9808 -0.9808 1.0644 1.0644 1.3430 1.3430 1.3690 1.3690 1.6915 1.6915 2.2167 2.2167 7.5182 7.5182 8.8890 8.8890 9.3170 9.3170 9.6222 9.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1767-0.1021 ( 6320 PWs) bands (ev): -48.4175 -48.4175 -48.4174 -48.4174 -20.4690 -20.4690 -20.4684 -20.4684 -20.2987 -20.2987 -20.2975 -20.2975 -20.2510 -20.2510 -20.2485 -20.2485 -9.3753 -9.3753 -6.9737 -6.9737 -0.9693 -0.9693 0.9210 0.9210 1.1218 1.1218 1.3431 1.3431 1.9290 1.9290 2.4977 2.4977 7.5932 7.5932 8.2511 8.2511 9.1387 9.1387 9.4830 9.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0001-0.2041 ( 6325 PWs) bands (ev): -48.4209 -48.4209 -48.4139 -48.4139 -20.4944 -20.4944 -20.4495 -20.4495 -20.3098 -20.3098 -20.2799 -20.2799 -20.2551 -20.2551 -20.2444 -20.2444 -9.4103 -9.4103 -6.8426 -6.8426 -1.5071 -1.5071 0.5873 0.5873 1.3362 1.3362 1.7299 1.7299 2.1449 2.1449 2.7817 2.7817 7.5922 7.5922 8.3550 8.3550 8.9962 8.9962 9.2929 9.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0001-0.0000 ( 6384 PWs) bands (ev): -48.4210 -48.4210 -48.4139 -48.4139 -20.4945 -20.4945 -20.4493 -20.4493 -20.3104 -20.3104 -20.2799 -20.2799 -20.2545 -20.2545 -20.2452 -20.2452 -9.4201 -9.4201 -6.8352 -6.8352 -1.4742 -1.4742 0.4979 0.4979 1.3063 1.3063 1.8262 1.8262 2.2285 2.2285 2.8174 2.8174 7.7279 7.7279 8.0309 8.0309 8.9741 8.9741 9.2256 9.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0001-0.8166 ( 6298 PWs) bands (ev): -48.4208 -48.4208 -48.4139 -48.4139 -20.4943 -20.4943 -20.4500 -20.4500 -20.3089 -20.3089 -20.2802 -20.2802 -20.2566 -20.2566 -20.2430 -20.2430 -9.3917 -9.3917 -6.8517 -6.8517 -1.5605 -1.5605 0.7133 0.7133 0.8960 0.8960 1.7154 1.7154 2.5133 2.5133 2.8225 2.8225 7.0928 7.0928 8.4246 8.4246 8.7451 8.7451 9.0874 9.0874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0001-0.6124 ( 6316 PWs) bands (ev): -48.4208 -48.4208 -48.4140 -48.4140 -20.4943 -20.4943 -20.4504 -20.4504 -20.3085 -20.3085 -20.2805 -20.2805 -20.2573 -20.2573 -20.2423 -20.2423 -9.3830 -9.3830 -6.8533 -6.8533 -1.5808 -1.5808 0.4955 0.4955 0.9261 0.9261 1.7349 1.7349 2.5869 2.5869 3.0883 3.0883 6.8100 6.8100 7.9576 7.9576 8.7229 8.7229 9.4648 9.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1769-0.1021 ( 6323 PWs) bands (ev): -48.4235 -48.4235 -48.4113 -48.4113 -20.5164 -20.5164 -20.4397 -20.4397 -20.3150 -20.3150 -20.2634 -20.2634 -20.2581 -20.2581 -20.2403 -20.2403 -9.4739 -9.4739 -6.5566 -6.5566 -2.2648 -2.2648 -0.0546 -0.0546 1.4470 1.4470 2.3868 2.3868 2.8899 2.8899 3.5341 3.5341 6.7894 6.7894 8.0487 8.0487 8.5741 8.5741 8.7374 8.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1769 0.3062 ( 6316 PWs) bands (ev): -48.4234 -48.4234 -48.4113 -48.4113 -20.5165 -20.5165 -20.4403 -20.4403 -20.3141 -20.3141 -20.2630 -20.2630 -20.2599 -20.2599 -20.2393 -20.2393 -9.4489 -9.4489 -6.5642 -6.5642 -2.3461 -2.3461 0.1427 0.1427 0.9244 0.9244 2.4793 2.4793 3.0766 3.0766 3.5167 3.5167 7.1284 7.1284 7.4079 7.4079 8.5287 8.5287 8.8686 8.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1769-0.7145 ( 6334 PWs) bands (ev): -48.4234 -48.4234 -48.4114 -48.4114 -20.5167 -20.5167 -20.4410 -20.4410 -20.3134 -20.3134 -20.2627 -20.2627 -20.2617 -20.2617 -20.2382 -20.2382 -9.4244 -9.4244 -6.5667 -6.5667 -2.4212 -2.4212 0.3106 0.3106 0.4584 0.4584 2.6317 2.6317 3.3164 3.3164 3.6164 3.6164 6.1865 6.1865 8.1031 8.1031 8.5804 8.5804 8.7122 8.7122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7070-0.6124 ( 6300 PWs) bands (ev): -48.4245 -48.4245 -48.4103 -48.4103 -20.5248 -20.5248 -20.4370 -20.4370 -20.3162 -20.3162 -20.2617 -20.2617 -20.2539 -20.2539 -20.2388 -20.2388 -9.5025 -9.5025 -6.3997 -6.3997 -2.5931 -2.5931 -0.2863 -0.2863 1.4942 1.4942 2.7060 2.7060 3.3479 3.3479 3.8130 3.8130 6.1264 6.1264 8.0791 8.0791 8.3007 8.3007 8.5676 9.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7070-0.4083 ( 6298 PWs) bands (ev): -48.4244 -48.4244 -48.4104 -48.4104 -20.5250 -20.5250 -20.4373 -20.4373 -20.3157 -20.3157 -20.2620 -20.2620 -20.2544 -20.2544 -20.2382 -20.2382 -9.4868 -9.4868 -6.4019 -6.4019 -2.6489 -2.6489 -0.1696 -0.1696 1.1793 1.1793 2.7160 2.7160 3.4266 3.4266 3.8021 3.8021 6.4887 6.4887 7.8590 7.8590 8.3827 8.3827 8.9545 8.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7070-0.2041 ( 6336 PWs) bands (ev): -48.4244 -48.4244 -48.4105 -48.4105 -20.5254 -20.5254 -20.4382 -20.4382 -20.3148 -20.3148 -20.2630 -20.2630 -20.2552 -20.2552 -20.2370 -20.2370 -9.4555 -9.4555 -6.4014 -6.4014 -2.7556 -2.7556 0.0865 0.0865 0.5484 0.5484 2.9665 2.9665 3.5415 3.5415 3.8447 3.8447 6.3778 6.3778 7.3984 7.3984 8.4356 8.4356 8.4423 8.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7070-1.2248 ( 6434 PWs) bands (ev): -48.4244 -48.4244 -48.4105 -48.4105 -20.5255 -20.5255 -20.4390 -20.4390 -20.3145 -20.3145 -20.2640 -20.2640 -20.2558 -20.2558 -20.2365 -20.2365 -9.4400 -9.4400 -6.3987 -6.3987 -2.8067 -2.8067 0.1768 0.1768 0.3178 0.3178 3.0944 3.0944 3.6061 3.6061 3.9405 3.9405 5.7675 5.7675 8.1149 8.1149 8.3920 8.3920 8.4061 8.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.2024 ev ! total energy = -247.93040261 Ry Harris-Foulkes estimate = -247.93040261 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -169.54598983 Ry hartree contribution = 94.59641674 Ry xc contribution = -55.38494338 Ry ewald contribution = -117.59588614 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na2TeC2.save init_run : 2.62s CPU 3.18s WALL ( 1 calls) electrons : 64.62s CPU 68.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.66s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 55.28s CPU 58.65s WALL ( 8 calls) sum_band : 8.91s CPU 9.03s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.34s CPU 0.36s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 1156 calls) cegterg : 53.56s CPU 54.08s WALL ( 544 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.74s WALL ( 544 calls) addusdens : 0.26s CPU 0.27s WALL ( 8 calls) Called by *egterg: h_psi : 41.70s CPU 42.07s WALL ( 2350 calls) s_psi : 0.92s CPU 0.90s WALL ( 2350 calls) g_psi : 0.04s CPU 0.08s WALL ( 1738 calls) cdiaghg : 8.80s CPU 8.94s WALL ( 2282 calls) cegterg:over : 1.28s CPU 1.26s WALL ( 1738 calls) cegterg:upda : 1.34s CPU 1.27s WALL ( 1738 calls) cegterg:last : 0.31s CPU 0.39s WALL ( 544 calls) cdiaghg:chol : 0.50s CPU 0.55s WALL ( 2282 calls) cdiaghg:inve : 0.20s CPU 0.26s WALL ( 2282 calls) cdiaghg:para : 0.54s CPU 0.52s WALL ( 4564 calls) Called by h_psi: h_psi:vloc : 39.22s CPU 39.49s WALL ( 2350 calls) h_psi:vnl : 2.37s CPU 2.48s WALL ( 2350 calls) add_vuspsi : 1.21s CPU 1.12s WALL ( 2350 calls) General routines calbec : 1.54s CPU 1.72s WALL ( 2894 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 44.32s CPU 44.29s WALL ( 285372 calls) interpolate : 0.05s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 15.02s CPU 14.91s WALL ( 285703 calls) PWSCF : 1m11.86s CPU 1m23.00s WALL This run was terminated on: 16:21:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=