Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:50 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 98 62 18 3846 1977 298 Max 99 63 19 3849 2000 300 Sum 3535 2263 649 138503 71537 10777 bravais-lattice index = 14 lattice parameter (alat) = 8.9555 a.u. unit-cell volume = 507.8668 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 8.955467 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] 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 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0185185 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0185185 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0185185 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0185185 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0185185 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0185185 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0185185 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0185185 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0185185 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0185185 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0092593 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0092593 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0185185 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0185185 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0185185 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0185185 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0185185 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0185185 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0185185 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0185185 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0185185 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0185185 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0092593 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0185185 k( 33) = ( -0.1666667 -0.0962250 -0.0680414), wk = 0.0092593 k( 34) = ( -0.1666667 -0.0962250 0.1360828), wk = 0.0092593 k( 35) = ( -0.1666667 -0.0962250 0.3402069), wk = 0.0092593 k( 36) = ( -0.1666667 -0.0962250 -0.6804138), wk = 0.0092593 k( 37) = ( -0.1666667 -0.0962250 -0.4762897), wk = 0.0092593 k( 38) = ( -0.1666667 -0.0962250 -0.2721655), wk = 0.0092593 k( 39) = ( -0.3333333 -0.1924501 -0.1360828), wk = 0.0092593 k( 40) = ( -0.3333333 -0.1924501 0.0680414), wk = 0.0092593 k( 41) = ( -0.3333333 -0.1924501 0.2721655), wk = 0.0092593 k( 42) = ( -0.3333333 -0.1924501 -0.7484552), wk = 0.0092593 k( 43) = ( -0.3333333 -0.1924501 -0.5443311), wk = 0.0092593 k( 44) = ( -0.3333333 -0.1924501 -0.3402069), wk = 0.0092593 k( 45) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0046296 k( 46) = ( 0.5000000 0.2886751 0.4082483), wk = 0.0092593 k( 47) = ( 0.5000000 0.2886751 0.6123724), wk = 0.0092593 k( 48) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0046296 k( 49) = ( -0.3333333 -0.0000000 -0.2041241), wk = 0.0185185 k( 50) = ( 0.1666667 -0.2886751 -0.2041241), wk = 0.0185185 k( 51) = ( 0.1666667 -0.2886751 -0.0000000), wk = 0.0092593 k( 52) = ( -0.3333333 -0.0000000 -0.8164966), wk = 0.0185185 k( 53) = ( 0.1666667 -0.2886751 -0.8164966), wk = 0.0185185 k( 54) = ( 0.1666667 -0.2886751 -0.6123724), wk = 0.0092593 k( 55) = ( 0.5000000 0.4811252 0.1360828), wk = 0.0185185 k( 56) = ( -0.6666667 0.1924501 0.1360828), wk = 0.0185185 k( 57) = ( 0.5000000 0.4811252 0.3402069), wk = 0.0185185 k( 58) = ( -0.6666667 0.1924501 0.3402069), wk = 0.0185185 k( 59) = ( 0.5000000 0.4811252 0.5443311), wk = 0.0185185 k( 60) = ( -0.6666667 0.1924501 0.5443311), wk = 0.0185185 k( 61) = ( 0.5000000 0.4811252 -0.4762897), wk = 0.0185185 k( 62) = ( -0.6666667 0.1924501 -0.4762897), wk = 0.0185185 k( 63) = ( 0.5000000 0.4811252 -0.2721655), wk = 0.0185185 k( 64) = ( -0.6666667 0.1924501 -0.2721655), wk = 0.0185185 k( 65) = ( 0.5000000 0.4811252 -0.0680414), wk = 0.0185185 k( 66) = ( -0.6666667 0.1924501 -0.0680414), wk = 0.0185185 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 68) = ( 0.3333333 0.5773503 0.2041241), wk = 0.0092593 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 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0185185 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), 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 -0.5000000), wk = 0.0185185 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0185185 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 33) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 34) = ( -0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 35) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 36) = ( -0.1666667 -0.1666667 -0.6666667), wk = 0.0092593 k( 37) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 38) = ( -0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 39) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 40) = ( -0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 41) = ( -0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 42) = ( -0.3333333 -0.3333333 -0.8333333), wk = 0.0092593 k( 43) = ( -0.3333333 -0.3333333 -0.6666667), wk = 0.0092593 k( 44) = ( -0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 45) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046296 k( 46) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0092593 k( 47) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 k( 48) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0046296 k( 49) = ( -0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 50) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0185185 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( -0.3333333 -0.1666667 -0.8333333), wk = 0.0185185 k( 53) = ( 0.1666667 -0.1666667 -0.6666667), wk = 0.0185185 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0185185 k( 56) = ( -0.6666667 -0.1666667 -0.1666667), wk = 0.0185185 k( 57) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0185185 k( 58) = ( -0.6666667 -0.1666667 0.0000000), wk = 0.0185185 k( 59) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0185185 k( 60) = ( -0.6666667 -0.1666667 0.1666667), wk = 0.0185185 k( 61) = ( 0.5000000 0.6666667 -0.0000000), wk = 0.0185185 k( 62) = ( -0.6666667 -0.1666667 -0.6666667), wk = 0.0185185 k( 63) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0185185 k( 64) = ( -0.6666667 -0.1666667 -0.5000000), wk = 0.0185185 k( 65) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0185185 k( 66) = ( -0.6666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 67) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0185185 k( 68) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0092593 Dense grid: 138503 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 71537 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 526, 38) NL pseudopotentials 0.39 Mb ( 263, 96) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 3848) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 526, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 29.98305, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.10E-05, avg # of iterations = 6.3 total cpu time spent up to now is 29.8 secs total energy = -230.52273660 Ry Harris-Foulkes estimate = -230.52942577 Ry estimated scf accuracy < 0.01071767 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 4.2 total cpu time spent up to now is 42.3 secs total energy = -230.52504357 Ry Harris-Foulkes estimate = -230.52803857 Ry estimated scf accuracy < 0.00525356 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 2.4 total cpu time spent up to now is 51.8 secs total energy = -230.52641783 Ry Harris-Foulkes estimate = -230.52644575 Ry estimated scf accuracy < 0.00016732 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-07, avg # of iterations = 3.9 total cpu time spent up to now is 62.8 secs total energy = -230.52645909 Ry Harris-Foulkes estimate = -230.52645756 Ry estimated scf accuracy < 0.00000512 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.2 total cpu time spent up to now is 71.9 secs total energy = -230.52646021 Ry Harris-Foulkes estimate = -230.52646019 Ry estimated scf accuracy < 0.00000030 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 3.8 total cpu time spent up to now is 82.0 secs total energy = -230.52646031 Ry Harris-Foulkes estimate = -230.52646032 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.0 total cpu time spent up to now is 91.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -39.2395 -39.2395 -39.2177 -39.2177 -2.0499 -2.0499 -2.0499 -2.0499 -1.9518 -1.9518 -1.9518 -1.9518 -1.5545 -1.5545 -1.1423 -1.1423 -1.1423 -1.1423 -0.9030 -0.9030 -0.8566 -0.8566 -0.8566 -0.8566 0.1355 0.1355 10.2537 10.2537 10.3777 10.3777 10.5349 10.5349 10.5349 10.5349 10.5563 10.5563 10.5563 10.5564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 8987 PWs) bands (ev): -39.2385 -39.2385 -39.2188 -39.2188 -2.0656 -2.0656 -2.0389 -2.0389 -1.9675 -1.9675 -1.9301 -1.9300 -1.5038 -1.5038 -1.1928 -1.1928 -1.1342 -1.1341 -0.9258 -0.9258 -0.8526 -0.8526 -0.8390 -0.8390 0.4198 0.4198 7.6022 7.6022 9.3670 9.3670 9.5400 9.5400 10.8801 10.8801 11.4181 11.4181 11.5903 11.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 8940 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0667 -2.0667 -2.0144 -2.0144 -1.9868 -1.9868 -1.9227 -1.9227 -1.4466 -1.4466 -1.2582 -1.2582 -1.1094 -1.1094 -0.9373 -0.9373 -0.8470 -0.8470 -0.8388 -0.8388 1.2386 1.2386 5.0942 5.0942 8.8297 8.8297 9.0502 9.0502 10.4604 10.4604 10.5076 10.5076 10.5137 10.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 8928 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0547 -2.0547 -2.0025 -2.0025 -1.9901 -1.9901 -1.9343 -1.9343 -1.4541 -1.4541 -1.2629 -1.2629 -1.0927 -1.0927 -0.9172 -0.9172 -0.8609 -0.8609 -0.8456 -0.8456 2.1093 2.1093 3.6508 3.6508 8.6857 8.6857 8.9525 8.9525 10.0365 10.0365 10.0498 10.0498 10.3871 10.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0680 ( 8987 PWs) bands (ev): -39.2385 -39.2385 -39.2188 -39.2188 -2.0656 -2.0656 -2.0389 -2.0389 -1.9675 -1.9674 -1.9301 -1.9300 -1.5038 -1.5038 -1.1928 -1.1928 -1.1342 -1.1341 -0.9258 -0.9258 -0.8526 -0.8526 -0.8390 -0.8390 0.4198 0.4198 7.6022 7.6022 9.3670 9.3670 9.5400 9.5400 10.8801 10.8801 11.4181 11.4181 11.5903 11.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 8993 PWs) bands (ev): -39.2381 -39.2381 -39.2192 -39.2192 -2.0602 -2.0602 -2.0520 -2.0520 -1.9713 -1.9713 -1.9166 -1.9166 -1.4824 -1.4824 -1.2346 -1.2346 -1.1009 -1.1009 -0.9012 -0.9012 -0.8844 -0.8844 -0.8405 -0.8405 0.5148 0.5148 8.2319 8.2319 8.2767 8.2767 8.6714 8.6714 10.0974 10.0974 10.7289 10.7290 12.6870 12.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 8981 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0779 -2.0778 -2.0276 -2.0276 -1.9893 -1.9893 -1.8931 -1.8931 -1.4160 -1.4160 -1.2880 -1.2880 -1.0948 -1.0948 -0.9444 -0.9444 -0.8781 -0.8781 -0.8056 -0.8056 1.1556 1.1556 5.9473 5.9473 7.6284 7.6284 7.9405 7.9405 10.0266 10.0266 11.1756 11.1756 12.3833 12.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.6804 ( 8966 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0836 -2.0835 -2.0314 -2.0314 -1.9733 -1.9733 -1.8824 -1.8823 -1.4196 -1.4196 -1.2618 -1.2618 -1.1197 -1.1197 -0.9986 -0.9986 -0.8530 -0.8529 -0.7652 -0.7652 2.1638 2.1638 4.0421 4.0421 7.1129 7.1129 7.6988 7.6988 9.9070 9.9070 11.6283 11.6283 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 8960 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0774 -2.0774 -2.0501 -2.0500 -1.9572 -1.9571 -1.8890 -1.8890 -1.4159 -1.4159 -1.2699 -1.2699 -1.1116 -1.1115 -1.0151 -1.0151 -0.8364 -0.8363 -0.7741 -0.7741 1.8176 1.8176 4.5859 4.5859 6.7595 6.7595 8.4062 8.4062 10.1104 10.1104 11.2323 11.2323 12.3917 12.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.2722 ( 8973 PWs) bands (ev): -39.2368 -39.2368 -39.2205 -39.2205 -2.0778 -2.0778 -2.0326 -2.0325 -1.9754 -1.9754 -1.9072 -1.9071 -1.4460 -1.4460 -1.2533 -1.2533 -1.1186 -1.1185 -0.9435 -0.9434 -0.8719 -0.8719 -0.8041 -0.8041 0.8805 0.8805 6.6404 6.6404 7.1442 7.1442 9.6589 9.6589 10.5595 10.5595 11.2952 11.2953 11.4052 11.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5746 0.5746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 8940 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0667 -2.0667 -2.0144 -2.0144 -1.9868 -1.9868 -1.9227 -1.9227 -1.4466 -1.4466 -1.2582 -1.2582 -1.1094 -1.1094 -0.9373 -0.9373 -0.8470 -0.8470 -0.8388 -0.8388 1.2386 1.2386 5.0942 5.0942 8.8297 8.8297 9.0502 9.0502 10.4604 10.4604 10.5076 10.5076 10.5137 10.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.0680 ( 8981 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0779 -2.0778 -2.0276 -2.0276 -1.9893 -1.9893 -1.8931 -1.8931 -1.4160 -1.4160 -1.2880 -1.2880 -1.0948 -1.0948 -0.9444 -0.9444 -0.8781 -0.8781 -0.8056 -0.8056 1.1556 1.1556 5.9473 5.9473 7.6284 7.6284 7.9405 7.9405 10.0266 10.0266 11.1756 11.1756 12.3833 12.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2722 ( 9004 PWs) bands (ev): -39.2341 -39.2341 -39.2232 -39.2232 -2.0497 -2.0497 -2.0438 -2.0438 -2.0067 -2.0067 -1.8870 -1.8870 -1.3378 -1.3378 -1.3350 -1.3350 -1.0907 -1.0907 -0.9487 -0.9487 -0.8660 -0.8660 -0.8127 -0.8126 1.6207 1.6207 5.8556 5.8556 6.8074 6.8074 6.8153 6.8153 9.6220 9.6220 9.7867 9.7867 14.0540 14.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 8962 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.0844 -2.0843 -2.0364 -2.0364 -1.9708 -1.9708 -1.8836 -1.8835 -1.3514 -1.3514 -1.2630 -1.2630 -1.1392 -1.1392 -1.0375 -1.0375 -0.8375 -0.8374 -0.7409 -0.7409 2.5542 2.5542 4.4229 4.4229 5.8998 5.8998 6.6620 6.6620 9.6019 9.6019 10.7038 10.7038 14.0413 14.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 8970 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.1025 -2.1025 -2.0555 -2.0555 -1.9442 -1.9442 -1.8546 -1.8545 -1.3742 -1.3741 -1.2373 -1.2372 -1.1618 -1.1617 -1.0849 -1.0849 -0.8251 -0.8251 -0.7112 -0.7112 2.7389 2.7389 4.1871 4.1871 5.3457 5.3457 7.2324 7.2324 9.7462 9.7462 12.6610 12.6611 13.5705 13.5716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 8960 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0774 -2.0774 -2.0501 -2.0500 -1.9572 -1.9571 -1.8890 -1.8890 -1.4159 -1.4159 -1.2699 -1.2699 -1.1116 -1.1115 -1.0151 -1.0151 -0.8364 -0.8363 -0.7741 -0.7741 1.8176 1.8176 4.5859 4.5859 6.7595 6.7595 8.4062 8.4062 10.1104 10.1104 11.2323 11.2323 12.3916 12.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.2041 ( 8928 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0547 -2.0547 -2.0025 -2.0025 -1.9901 -1.9901 -1.9343 -1.9343 -1.4541 -1.4541 -1.2629 -1.2629 -1.0927 -1.0927 -0.9172 -0.9172 -0.8609 -0.8609 -0.8456 -0.8456 2.1093 2.1093 3.6508 3.6508 8.6857 8.6857 8.9525 8.9525 10.0365 10.0365 10.0498 10.0498 10.3871 10.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.4082 ( 8966 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0836 -2.0835 -2.0314 -2.0314 -1.9733 -1.9733 -1.8824 -1.8823 -1.4196 -1.4196 -1.2618 -1.2618 -1.1197 -1.1197 -0.9986 -0.9986 -0.8530 -0.8529 -0.7652 -0.7652 2.1638 2.1638 4.0421 4.0421 7.1129 7.1129 7.6988 7.6988 9.9070 9.9070 11.6283 11.6283 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 8962 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.0844 -2.0843 -2.0364 -2.0364 -1.9708 -1.9708 -1.8836 -1.8835 -1.3514 -1.3514 -1.2630 -1.2630 -1.1392 -1.1392 -1.0375 -1.0375 -0.8375 -0.8374 -0.7409 -0.7409 2.5542 2.5542 4.4229 4.4229 5.8998 5.8998 6.6620 6.6620 9.6019 9.6019 10.7038 10.7038 14.0413 14.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8984 PWs) bands (ev): -39.2286 -39.2286 -39.2286 -39.2286 -2.0366 -2.0366 -2.0365 -2.0365 -1.9608 -1.9608 -1.9607 -1.9607 -1.2919 -1.2919 -1.2918 -1.2918 -1.0851 -1.0851 -1.0851 -1.0851 -0.7889 -0.7889 -0.7889 -0.7889 3.4192 3.4192 3.4192 3.4192 6.2891 6.2891 6.2891 6.2891 9.4876 9.4876 9.4876 9.4876 16.1835 16.1835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.2041 ( 8981 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0779 -2.0778 -2.0276 -2.0276 -1.9893 -1.9893 -1.8931 -1.8931 -1.4160 -1.4160 -1.2880 -1.2880 -1.0948 -1.0948 -0.9444 -0.9444 -0.8781 -0.8781 -0.8056 -0.8056 1.1556 1.1556 5.9473 5.9473 7.6284 7.6284 7.9405 7.9405 10.0266 10.0266 11.1756 11.1756 12.3832 12.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 8973 PWs) bands (ev): -39.2368 -39.2368 -39.2205 -39.2205 -2.0778 -2.0778 -2.0326 -2.0325 -1.9754 -1.9754 -1.9072 -1.9071 -1.4460 -1.4460 -1.2533 -1.2533 -1.1186 -1.1185 -0.9435 -0.9434 -0.8719 -0.8719 -0.8041 -0.8041 0.8805 0.8805 6.6404 6.6404 7.1442 7.1442 9.6589 9.6589 10.5594 10.5594 11.2952 11.2952 11.4052 11.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5746 0.5746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 8972 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0850 -2.0849 -2.0578 -2.0577 -1.9544 -1.9544 -1.8725 -1.8724 -1.3791 -1.3790 -1.2888 -1.2888 -1.1055 -1.1055 -1.0389 -1.0389 -0.8399 -0.8399 -0.7527 -0.7527 1.9335 1.9335 5.1335 5.1335 6.0466 6.0466 7.1713 7.1713 10.8047 10.8047 11.0221 11.0221 12.0163 12.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 8948 PWs) bands (ev): -39.2313 -39.2313 -39.2258 -39.2258 -2.1001 -2.1000 -2.0650 -2.0649 -1.9327 -1.9326 -1.8565 -1.8564 -1.3852 -1.3852 -1.2317 -1.2316 -1.1574 -1.1574 -1.0839 -1.0839 -0.8267 -0.8267 -0.7128 -0.7127 2.7669 2.7669 4.0287 4.0287 5.8018 5.8018 6.6596 6.6596 10.7935 10.7935 11.5134 11.5134 12.9045 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6736 0.1361 ( 8966 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0836 -2.0835 -2.0314 -2.0314 -1.9733 -1.9733 -1.8824 -1.8823 -1.4196 -1.4196 -1.2618 -1.2618 -1.1197 -1.1197 -0.9986 -0.9986 -0.8530 -0.8529 -0.7652 -0.7652 2.1638 2.1638 4.0421 4.0421 7.1129 7.1129 7.6988 7.6988 9.9070 9.9070 11.6283 11.6283 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 8960 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0774 -2.0774 -2.0501 -2.0500 -1.9572 -1.9571 -1.8890 -1.8890 -1.4159 -1.4159 -1.2699 -1.2699 -1.1116 -1.1115 -1.0151 -1.0151 -0.8364 -0.8363 -0.7741 -0.7741 1.8176 1.8176 4.5859 4.5859 6.7595 6.7595 8.4062 8.4062 10.1104 10.1104 11.2323 11.2323 12.3917 12.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6736 0.5443 ( 8972 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0850 -2.0849 -2.0578 -2.0577 -1.9544 -1.9544 -1.8725 -1.8724 -1.3791 -1.3790 -1.2888 -1.2888 -1.1055 -1.1055 -1.0389 -1.0389 -0.8399 -0.8399 -0.7527 -0.7527 1.9335 1.9335 5.1335 5.1335 6.0466 6.0466 7.1713 7.1713 10.8047 10.8047 11.0221 11.0221 12.0163 12.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 8962 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.0844 -2.0843 -2.0364 -2.0364 -1.9708 -1.9708 -1.8836 -1.8835 -1.3514 -1.3514 -1.2630 -1.2630 -1.1392 -1.1392 -1.0375 -1.0375 -0.8375 -0.8374 -0.7409 -0.7409 2.5542 2.5542 4.4229 4.4229 5.8998 5.8998 6.6620 6.6620 9.6019 9.6019 10.7038 10.7038 14.0413 14.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6736-0.2722 ( 8948 PWs) bands (ev): -39.2286 -39.2286 -39.2286 -39.2286 -2.0959 -2.0958 -2.0659 -2.0658 -1.9209 -1.9208 -1.8782 -1.8781 -1.3551 -1.3551 -1.2211 -1.2211 -1.1598 -1.1598 -1.1058 -1.1058 -0.8207 -0.8206 -0.7078 -0.7078 3.5059 3.5059 3.5411 3.5412 5.8104 5.8104 5.8838 5.8838 10.7094 10.7094 10.7330 10.7330 13.7691 13.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6736-0.0680 ( 8948 PWs) bands (ev): -39.2313 -39.2313 -39.2258 -39.2258 -2.1001 -2.1000 -2.0650 -2.0649 -1.9327 -1.9326 -1.8565 -1.8564 -1.3852 -1.3852 -1.2317 -1.2316 -1.1574 -1.1574 -1.0839 -1.0839 -0.8267 -0.8267 -0.7128 -0.7127 2.7669 2.7669 4.0287 4.0287 5.8018 5.8018 6.6596 6.6596 10.7935 10.7935 11.5134 11.5134 12.9045 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5774 0.0000 ( 8970 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.1025 -2.1025 -2.0555 -2.0555 -1.9442 -1.9442 -1.8546 -1.8545 -1.3742 -1.3741 -1.2373 -1.2372 -1.1618 -1.1617 -1.0849 -1.0849 -0.8251 -0.8251 -0.7112 -0.7112 2.7389 2.7389 4.1871 4.1871 5.3457 5.3457 7.2324 7.2324 9.7462 9.7462 12.6610 12.6610 13.5709 13.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 8948 PWs) bands (ev): -39.2313 -39.2313 -39.2258 -39.2258 -2.1001 -2.1000 -2.0650 -2.0649 -1.9327 -1.9326 -1.8565 -1.8564 -1.3852 -1.3852 -1.2317 -1.2316 -1.1574 -1.1574 -1.0839 -1.0839 -0.8267 -0.8267 -0.7128 -0.7127 2.7669 2.7669 4.0287 4.0287 5.8018 5.8018 6.6596 6.6596 10.7935 10.7935 11.5134 11.5134 12.9045 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.0962-0.0680 ( 8987 PWs) bands (ev): -39.2385 -39.2385 -39.2188 -39.2188 -2.0656 -2.0656 -2.0389 -2.0389 -1.9675 -1.9675 -1.9301 -1.9300 -1.5038 -1.5038 -1.1928 -1.1928 -1.1342 -1.1341 -0.9258 -0.9258 -0.8526 -0.8526 -0.8390 -0.8390 0.4198 0.4198 7.6022 7.6022 9.3670 9.3670 9.5400 9.5400 10.8801 10.8801 11.4181 11.4181 11.5903 11.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.1667-0.0962 0.1361 ( 8993 PWs) bands (ev): -39.2381 -39.2381 -39.2192 -39.2192 -2.0602 -2.0602 -2.0520 -2.0520 -1.9713 -1.9713 -1.9166 -1.9166 -1.4824 -1.4824 -1.2346 -1.2346 -1.1009 -1.1009 -0.9012 -0.9012 -0.8844 -0.8844 -0.8405 -0.8405 0.5148 0.5148 8.2319 8.2319 8.2767 8.2767 8.6714 8.6714 10.0974 10.0974 10.7289 10.7289 12.6870 12.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.1667-0.0962 0.3402 ( 8981 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0779 -2.0778 -2.0276 -2.0276 -1.9893 -1.9893 -1.8931 -1.8931 -1.4160 -1.4160 -1.2880 -1.2880 -1.0948 -1.0948 -0.9444 -0.9444 -0.8781 -0.8781 -0.8056 -0.8056 1.1556 1.1556 5.9473 5.9473 7.6284 7.6284 7.9405 7.9405 10.0266 10.0266 11.1756 11.1756 12.3833 12.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.0962-0.6804 ( 8966 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0836 -2.0835 -2.0314 -2.0314 -1.9733 -1.9733 -1.8823 -1.8823 -1.4196 -1.4196 -1.2618 -1.2618 -1.1197 -1.1197 -0.9986 -0.9986 -0.8530 -0.8530 -0.7652 -0.7652 2.1638 2.1638 4.0421 4.0421 7.1129 7.1129 7.6988 7.6988 9.9070 9.9070 11.6283 11.6283 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0962-0.4763 ( 8960 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0774 -2.0774 -2.0501 -2.0500 -1.9572 -1.9571 -1.8890 -1.8890 -1.4159 -1.4159 -1.2699 -1.2699 -1.1116 -1.1115 -1.0151 -1.0151 -0.8364 -0.8363 -0.7741 -0.7741 1.8176 1.8176 4.5859 4.5859 6.7595 6.7595 8.4062 8.4062 10.1104 10.1104 11.2323 11.2323 12.3916 12.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.0962-0.2722 ( 8973 PWs) bands (ev): -39.2368 -39.2368 -39.2205 -39.2205 -2.0778 -2.0778 -2.0326 -2.0325 -1.9754 -1.9754 -1.9072 -1.9071 -1.4460 -1.4460 -1.2533 -1.2533 -1.1186 -1.1185 -0.9435 -0.9434 -0.8719 -0.8719 -0.8041 -0.8041 0.8805 0.8805 6.6404 6.6404 7.1442 7.1442 9.6589 9.6589 10.5594 10.5595 11.2952 11.2953 11.4052 11.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5746 0.5746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.1361 ( 8940 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0667 -2.0667 -2.0144 -2.0144 -1.9868 -1.9868 -1.9227 -1.9227 -1.4466 -1.4466 -1.2582 -1.2582 -1.1094 -1.1094 -0.9373 -0.9373 -0.8470 -0.8470 -0.8388 -0.8388 1.2386 1.2386 5.0942 5.0942 8.8297 8.8297 9.0502 9.0502 10.4604 10.4604 10.5076 10.5076 10.5137 10.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1925 0.0680 ( 8981 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0779 -2.0778 -2.0276 -2.0276 -1.9893 -1.9893 -1.8931 -1.8931 -1.4160 -1.4160 -1.2880 -1.2880 -1.0948 -1.0948 -0.9444 -0.9444 -0.8781 -0.8781 -0.8056 -0.8056 1.1556 1.1556 5.9473 5.9473 7.6284 7.6284 7.9405 7.9405 10.0266 10.0266 11.1756 11.1756 12.3833 12.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1925 0.2722 ( 9004 PWs) bands (ev): -39.2341 -39.2341 -39.2232 -39.2232 -2.0497 -2.0497 -2.0438 -2.0438 -2.0067 -2.0067 -1.8870 -1.8870 -1.3378 -1.3378 -1.3350 -1.3350 -1.0907 -1.0907 -0.9487 -0.9487 -0.8660 -0.8660 -0.8127 -0.8126 1.6207 1.6207 5.8556 5.8556 6.8074 6.8074 6.8153 6.8153 9.6220 9.6220 9.7867 9.7867 14.0540 14.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1925-0.7485 ( 8962 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.0844 -2.0843 -2.0364 -2.0364 -1.9708 -1.9708 -1.8836 -1.8835 -1.3514 -1.3514 -1.2630 -1.2630 -1.1392 -1.1392 -1.0375 -1.0375 -0.8375 -0.8374 -0.7409 -0.7409 2.5542 2.5542 4.4229 4.4229 5.8998 5.8998 6.6620 6.6620 9.6019 9.6019 10.7038 10.7038 14.0413 14.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1925-0.5443 ( 8970 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.1025 -2.1025 -2.0555 -2.0555 -1.9442 -1.9442 -1.8546 -1.8545 -1.3742 -1.3741 -1.2373 -1.2372 -1.1618 -1.1617 -1.0849 -1.0849 -0.8251 -0.8251 -0.7112 -0.7112 2.7389 2.7389 4.1871 4.1871 5.3457 5.3457 7.2324 7.2324 9.7462 9.7462 12.6610 12.6610 13.5705 13.5715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1925-0.3402 ( 8960 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0774 -2.0774 -2.0501 -2.0500 -1.9572 -1.9571 -1.8890 -1.8890 -1.4159 -1.4159 -1.2699 -1.2699 -1.1116 -1.1115 -1.0151 -1.0151 -0.8364 -0.8363 -0.7741 -0.7741 1.8176 1.8176 4.5859 4.5859 6.7595 6.7595 8.4062 8.4062 10.1104 10.1104 11.2323 11.2323 12.3916 12.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.2041 ( 8928 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0547 -2.0547 -2.0025 -2.0025 -1.9901 -1.9901 -1.9343 -1.9343 -1.4541 -1.4541 -1.2629 -1.2629 -1.0927 -1.0927 -0.9172 -0.9172 -0.8609 -0.8609 -0.8456 -0.8456 2.1093 2.1093 3.6508 3.6508 8.6857 8.6857 8.9525 8.9525 10.0365 10.0365 10.0498 10.0498 10.3871 10.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.4082 ( 8966 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0836 -2.0835 -2.0314 -2.0314 -1.9733 -1.9733 -1.8824 -1.8823 -1.4196 -1.4196 -1.2618 -1.2618 -1.1197 -1.1197 -0.9986 -0.9986 -0.8530 -0.8529 -0.7652 -0.7652 2.1638 2.1638 4.0421 4.0421 7.1129 7.1129 7.6988 7.6988 9.9070 9.9070 11.6283 11.6283 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.6124 ( 8962 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.0844 -2.0843 -2.0364 -2.0364 -1.9708 -1.9708 -1.8836 -1.8835 -1.3514 -1.3514 -1.2630 -1.2630 -1.1392 -1.1392 -1.0375 -1.0375 -0.8375 -0.8374 -0.7409 -0.7409 2.5542 2.5542 4.4229 4.4229 5.8998 5.8998 6.6620 6.6620 9.6019 9.6019 10.7038 10.7038 14.0413 14.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.4082 ( 8984 PWs) bands (ev): -39.2286 -39.2286 -39.2286 -39.2286 -2.0366 -2.0366 -2.0365 -2.0365 -1.9608 -1.9608 -1.9607 -1.9607 -1.2919 -1.2919 -1.2918 -1.2918 -1.0851 -1.0851 -1.0851 -1.0851 -0.7889 -0.7889 -0.7889 -0.7889 3.4192 3.4192 3.4192 3.4192 6.2891 6.2891 6.2891 6.2891 9.4876 9.4876 9.4876 9.4876 16.1835 16.1835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.0000-0.2041 ( 8981 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0779 -2.0778 -2.0276 -2.0276 -1.9893 -1.9893 -1.8931 -1.8931 -1.4160 -1.4160 -1.2880 -1.2880 -1.0948 -1.0948 -0.9444 -0.9444 -0.8781 -0.8781 -0.8056 -0.8056 1.1556 1.1556 5.9473 5.9473 7.6284 7.6284 7.9405 7.9405 10.0266 10.0266 11.1756 11.1756 12.3832 12.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2887-0.2041 ( 8981 PWs) bands (ev): -39.2358 -39.2358 -39.2214 -39.2214 -2.0779 -2.0778 -2.0276 -2.0276 -1.9893 -1.9893 -1.8931 -1.8931 -1.4160 -1.4160 -1.2880 -1.2880 -1.0948 -1.0948 -0.9444 -0.9444 -0.8781 -0.8781 -0.8056 -0.8056 1.1556 1.1556 5.9473 5.9473 7.6284 7.6284 7.9405 7.9405 10.0266 10.0266 11.1756 11.1756 12.3832 12.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2887-0.0000 ( 8973 PWs) bands (ev): -39.2368 -39.2368 -39.2205 -39.2205 -2.0778 -2.0778 -2.0326 -2.0325 -1.9754 -1.9754 -1.9072 -1.9071 -1.4460 -1.4460 -1.2533 -1.2533 -1.1186 -1.1185 -0.9435 -0.9434 -0.8719 -0.8719 -0.8041 -0.8041 0.8805 0.8805 6.6404 6.6404 7.1442 7.1442 9.6589 9.6589 10.5594 10.5595 11.2952 11.2953 11.4052 11.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5746 0.5746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0000-0.8165 ( 8972 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0850 -2.0849 -2.0578 -2.0577 -1.9544 -1.9544 -1.8725 -1.8724 -1.3791 -1.3790 -1.2888 -1.2888 -1.1055 -1.1055 -1.0389 -1.0389 -0.8399 -0.8399 -0.7527 -0.7527 1.9335 1.9335 5.1335 5.1335 6.0466 6.0466 7.1713 7.1713 10.8047 10.8047 11.0221 11.0221 12.0163 12.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.8165 ( 8972 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0850 -2.0849 -2.0578 -2.0577 -1.9544 -1.9544 -1.8725 -1.8724 -1.3791 -1.3790 -1.2888 -1.2888 -1.1055 -1.1055 -1.0389 -1.0389 -0.8399 -0.8399 -0.7527 -0.7527 1.9335 1.9335 5.1335 5.1335 6.0466 6.0466 7.1713 7.1713 10.8047 10.8047 11.0221 11.0221 12.0163 12.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.6124 ( 8948 PWs) bands (ev): -39.2313 -39.2313 -39.2258 -39.2258 -2.1001 -2.1000 -2.0650 -2.0649 -1.9327 -1.9326 -1.8565 -1.8564 -1.3852 -1.3852 -1.2317 -1.2316 -1.1574 -1.1574 -1.0839 -1.0839 -0.8267 -0.8267 -0.7128 -0.7127 2.7669 2.7669 4.0287 4.0287 5.8018 5.8018 6.6596 6.6596 10.7935 10.7935 11.5134 11.5134 12.9045 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.1361 ( 8966 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0836 -2.0835 -2.0314 -2.0314 -1.9733 -1.9733 -1.8824 -1.8823 -1.4196 -1.4196 -1.2618 -1.2618 -1.1197 -1.1197 -0.9986 -0.9986 -0.8530 -0.8529 -0.7652 -0.7652 2.1638 2.1638 4.0421 4.0421 7.1129 7.1129 7.6988 7.6988 9.9070 9.9070 11.6283 11.6283 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.1361 ( 8966 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0836 -2.0835 -2.0314 -2.0314 -1.9733 -1.9733 -1.8823 -1.8823 -1.4196 -1.4196 -1.2618 -1.2618 -1.1197 -1.1197 -0.9986 -0.9986 -0.8530 -0.8530 -0.7652 -0.7652 2.1638 2.1638 4.0421 4.0421 7.1129 7.1129 7.6988 7.6988 9.9070 9.9070 11.6283 11.6283 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811 0.3402 ( 8960 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0774 -2.0774 -2.0501 -2.0500 -1.9572 -1.9571 -1.8890 -1.8890 -1.4159 -1.4159 -1.2699 -1.2699 -1.1116 -1.1115 -1.0151 -1.0151 -0.8364 -0.8363 -0.7741 -0.7741 1.8176 1.8176 4.5859 4.5859 6.7595 6.7595 8.4062 8.4062 10.1104 10.1104 11.2323 11.2323 12.3916 12.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6667 0.1925 0.3402 ( 8960 PWs) bands (ev): -39.2340 -39.2340 -39.2231 -39.2231 -2.0774 -2.0774 -2.0501 -2.0500 -1.9572 -1.9571 -1.8890 -1.8890 -1.4159 -1.4159 -1.2699 -1.2699 -1.1116 -1.1115 -1.0151 -1.0151 -0.8364 -0.8363 -0.7741 -0.7741 1.8176 1.8176 4.5859 4.5859 6.7595 6.7595 8.4062 8.4062 10.1104 10.1104 11.2323 11.2323 12.3916 12.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.5443 ( 8972 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0850 -2.0849 -2.0578 -2.0577 -1.9544 -1.9544 -1.8725 -1.8724 -1.3791 -1.3790 -1.2888 -1.2888 -1.1055 -1.1055 -1.0389 -1.0389 -0.8399 -0.8399 -0.7527 -0.7527 1.9335 1.9335 5.1335 5.1335 6.0466 6.0466 7.1713 7.1713 10.8047 10.8047 11.0221 11.0221 12.0163 12.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6667 0.1925 0.5443 ( 8972 PWs) bands (ev): -39.2333 -39.2333 -39.2239 -39.2239 -2.0850 -2.0849 -2.0578 -2.0577 -1.9544 -1.9544 -1.8725 -1.8724 -1.3791 -1.3790 -1.2888 -1.2888 -1.1055 -1.1055 -1.0389 -1.0389 -0.8399 -0.8399 -0.7527 -0.7527 1.9335 1.9335 5.1335 5.1335 6.0466 6.0466 7.1713 7.1713 10.8047 10.8047 11.0221 11.0221 12.0163 12.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4811-0.4763 ( 8962 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.0844 -2.0843 -2.0364 -2.0364 -1.9708 -1.9708 -1.8836 -1.8835 -1.3514 -1.3514 -1.2630 -1.2630 -1.1392 -1.1392 -1.0375 -1.0375 -0.8375 -0.8374 -0.7409 -0.7409 2.5542 2.5542 4.4229 4.4229 5.8998 5.8998 6.6620 6.6620 9.6019 9.6019 10.7038 10.7038 14.0413 14.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6667 0.1925-0.4763 ( 8962 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.0844 -2.0843 -2.0364 -2.0364 -1.9708 -1.9708 -1.8836 -1.8835 -1.3514 -1.3514 -1.2630 -1.2630 -1.1392 -1.1392 -1.0375 -1.0375 -0.8375 -0.8374 -0.7409 -0.7409 2.5542 2.5542 4.4229 4.4229 5.8998 5.8998 6.6620 6.6620 9.6019 9.6019 10.7038 10.7038 14.0413 14.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.2722 ( 8948 PWs) bands (ev): -39.2286 -39.2286 -39.2286 -39.2286 -2.0959 -2.0958 -2.0659 -2.0658 -1.9209 -1.9208 -1.8782 -1.8781 -1.3551 -1.3551 -1.2211 -1.2211 -1.1598 -1.1598 -1.1058 -1.1058 -0.8207 -0.8206 -0.7078 -0.7078 3.5059 3.5059 3.5411 3.5412 5.8104 5.8104 5.8838 5.8838 10.7094 10.7094 10.7330 10.7330 13.7688 13.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6667 0.1925-0.2722 ( 8948 PWs) bands (ev): -39.2286 -39.2286 -39.2286 -39.2286 -2.0959 -2.0958 -2.0659 -2.0658 -1.9209 -1.9208 -1.8782 -1.8781 -1.3551 -1.3551 -1.2211 -1.2211 -1.1598 -1.1598 -1.1058 -1.1058 -0.8207 -0.8206 -0.7078 -0.7078 3.5059 3.5059 3.5411 3.5412 5.8104 5.8104 5.8838 5.8838 10.7094 10.7094 10.7330 10.7330 13.7684 13.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.0680 ( 8948 PWs) bands (ev): -39.2313 -39.2313 -39.2258 -39.2258 -2.1001 -2.1000 -2.0650 -2.0649 -1.9327 -1.9326 -1.8565 -1.8564 -1.3852 -1.3852 -1.2317 -1.2316 -1.1574 -1.1574 -1.0839 -1.0839 -0.8267 -0.8267 -0.7128 -0.7127 2.7669 2.7669 4.0287 4.0287 5.8018 5.8018 6.6596 6.6596 10.7935 10.7935 11.5134 11.5134 12.9045 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6667 0.1925-0.0680 ( 8948 PWs) bands (ev): -39.2313 -39.2313 -39.2258 -39.2258 -2.1001 -2.1000 -2.0650 -2.0649 -1.9327 -1.9326 -1.8565 -1.8564 -1.3852 -1.3852 -1.2317 -1.2316 -1.1574 -1.1574 -1.0839 -1.0839 -0.8267 -0.8267 -0.7128 -0.7127 2.7669 2.7669 4.0287 4.0287 5.8018 5.8018 6.6596 6.6596 10.7935 10.7935 11.5134 11.5134 12.9045 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 8970 PWs) bands (ev): -39.2313 -39.2313 -39.2259 -39.2259 -2.1025 -2.1025 -2.0555 -2.0555 -1.9442 -1.9442 -1.8546 -1.8545 -1.3742 -1.3741 -1.2373 -1.2372 -1.1618 -1.1617 -1.0849 -1.0849 -0.8251 -0.8251 -0.7112 -0.7112 2.7389 2.7389 4.1871 4.1871 5.3457 5.3457 7.2324 7.2324 9.7462 9.7462 12.6610 12.6611 13.5715 13.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2041 ( 8948 PWs) bands (ev): -39.2313 -39.2313 -39.2258 -39.2258 -2.1001 -2.1000 -2.0650 -2.0649 -1.9327 -1.9326 -1.8565 -1.8564 -1.3852 -1.3852 -1.2317 -1.2316 -1.1574 -1.1574 -1.0839 -1.0839 -0.8267 -0.8267 -0.7128 -0.7127 2.7669 2.7669 4.0287 4.0287 5.8018 5.8018 6.6596 6.6596 10.7935 10.7935 11.5134 11.5134 12.9045 12.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1483 ev ! total energy = -230.52646031 Ry Harris-Foulkes estimate = -230.52646032 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.26506313 Ry hartree contribution = 62.41785599 Ry xc contribution = -53.01940492 Ry ewald contribution = -151.65961891 Ry smearing contrib. (-TS) = -0.00022935 Ry convergence has been achieved in 7 iterations Writing output data file LiCd.save init_run : 3.98s CPU 4.20s WALL ( 1 calls) electrons : 82.95s CPU 86.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.75s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 71.42s CPU 73.61s WALL ( 8 calls) sum_band : 10.94s CPU 11.28s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.08s CPU 0.08s WALL ( 8 calls) newd : 0.44s CPU 0.76s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 1156 calls) cegterg : 68.14s CPU 68.73s WALL ( 544 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.22s WALL ( 544 calls) addusdens : 0.30s CPU 0.57s WALL ( 8 calls) Called by *egterg: h_psi : 52.98s CPU 53.33s WALL ( 2678 calls) s_psi : 1.64s CPU 1.78s WALL ( 2678 calls) g_psi : 0.10s CPU 0.13s WALL ( 2066 calls) cdiaghg : 9.60s CPU 9.75s WALL ( 2542 calls) cegterg:over : 2.15s CPU 2.09s WALL ( 2066 calls) cegterg:upda : 2.20s CPU 2.18s WALL ( 2066 calls) cegterg:last : 0.70s CPU 0.74s WALL ( 612 calls) cdiaghg:chol : 0.63s CPU 0.61s WALL ( 2542 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 2542 calls) cdiaghg:para : 0.54s CPU 0.58s WALL ( 5084 calls) Called by h_psi: h_psi:vloc : 48.91s CPU 49.38s WALL ( 2678 calls) h_psi:vnl : 3.87s CPU 3.76s WALL ( 2678 calls) add_vuspsi : 1.75s CPU 1.75s WALL ( 2678 calls) General routines calbec : 2.63s CPU 2.53s WALL ( 3222 calls) fft : 0.17s CPU 0.19s WALL ( 242 calls) ffts : 0.03s CPU 0.02s WALL ( 64 calls) fftw : 52.18s CPU 52.85s WALL ( 301224 calls) interpolate : 0.08s CPU 0.07s WALL ( 64 calls) Parallel routines fft_scatter : 17.00s CPU 17.29s WALL ( 301530 calls) PWSCF : 1m31.93s CPU 1m41.20s WALL This run was terminated on: 16:53:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=