Program PWSCF v.5.1.1 starts on 23Jul2015 at 12:23:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 62 18 4130 1460 240 Max 126 63 19 4134 1482 243 Sum 4019 2015 603 132215 47057 7721 bravais-lattice index = 14 lattice parameter (alat) = 12.4459 a.u. unit-cell volume = 1324.6895 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.445891 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.526526 celldm(5)= -0.526526 celldm(6)= 0.053052 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.053052 0.998592 0.000000 ) a(3) = ( -0.526526 -0.499296 0.688095 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.053127 0.726644 ) b(2) = ( 0.000000 1.001410 0.726644 ) b(3) = ( 0.000000 0.000000 1.453289 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/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 I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no 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 inv. 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 ) 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: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 72 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2422148), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4844296), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7266443), wk = 0.0066667 k( 5) = ( 0.0000000 0.2002820 0.1453289), wk = 0.0133333 k( 6) = ( 0.0000000 0.2002820 0.3875436), wk = 0.0133333 k( 7) = ( 0.0000000 0.2002820 0.6297584), wk = 0.0133333 k( 8) = ( 0.0000000 0.2002820 -0.5813155), wk = 0.0133333 k( 9) = ( 0.0000000 0.2002820 -0.3391007), wk = 0.0133333 k( 10) = ( 0.0000000 0.2002820 -0.0968859), wk = 0.0133333 k( 11) = ( 0.0000000 0.4005641 0.2906577), wk = 0.0133333 k( 12) = ( 0.0000000 0.4005641 0.5328725), wk = 0.0133333 k( 13) = ( 0.0000000 0.4005641 0.7750873), wk = 0.0133333 k( 14) = ( 0.0000000 0.4005641 -0.4359866), wk = 0.0133333 k( 15) = ( 0.0000000 0.4005641 -0.1937718), wk = 0.0133333 k( 16) = ( 0.0000000 0.4005641 0.0484430), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0106253 0.1453289), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0106253 0.3875436), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0106253 0.6297584), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0106253 -0.5813155), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0106253 -0.3391007), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0106253 -0.0968859), wk = 0.0133333 k( 23) = ( 0.2000000 0.1896567 0.2906577), wk = 0.0133333 k( 24) = ( 0.2000000 0.1896567 0.5328725), wk = 0.0133333 k( 25) = ( 0.2000000 0.1896567 0.7750873), wk = 0.0133333 k( 26) = ( 0.2000000 0.1896567 -0.4359866), wk = 0.0133333 k( 27) = ( 0.2000000 0.1896567 -0.1937718), wk = 0.0133333 k( 28) = ( 0.2000000 0.1896567 0.0484430), wk = 0.0133333 k( 29) = ( 0.2000000 0.3899388 0.4359866), wk = 0.0133333 k( 30) = ( 0.2000000 0.3899388 0.6782014), wk = 0.0133333 k( 31) = ( 0.2000000 0.3899388 0.9204162), wk = 0.0133333 k( 32) = ( 0.2000000 0.3899388 -0.2906577), wk = 0.0133333 k( 33) = ( 0.2000000 0.3899388 -0.0484430), wk = 0.0133333 k( 34) = ( 0.2000000 0.3899388 0.1937718), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4111894 -0.1453289), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4111894 0.0968859), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4111894 0.3391007), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4111894 -0.8719732), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4111894 -0.6297584), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4111894 -0.3875436), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2109074 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2109074 0.2422148), wk = 0.0266667 k( 43) = ( 0.2000000 -0.2109074 0.4844296), wk = 0.0266667 k( 44) = ( 0.2000000 -0.2109074 -0.7266443), wk = 0.0133333 k( 45) = ( 0.4000000 -0.0212506 0.2906577), wk = 0.0133333 k( 46) = ( 0.4000000 -0.0212506 0.5328725), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0212506 0.7750873), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0212506 -0.4359866), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0212506 -0.1937718), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0212506 0.0484430), wk = 0.0133333 k( 51) = ( 0.4000000 0.1790314 0.4359866), wk = 0.0133333 k( 52) = ( 0.4000000 0.1790314 0.6782014), wk = 0.0133333 k( 53) = ( 0.4000000 0.1790314 0.9204162), wk = 0.0133333 k( 54) = ( 0.4000000 0.1790314 -0.2906577), wk = 0.0133333 k( 55) = ( 0.4000000 0.1790314 -0.0484430), wk = 0.0133333 k( 56) = ( 0.4000000 0.1790314 0.1937718), wk = 0.0133333 k( 57) = ( 0.4000000 0.3793134 0.5813155), wk = 0.0133333 k( 58) = ( 0.4000000 0.3793134 0.8235302), wk = 0.0133333 k( 59) = ( 0.4000000 0.3793134 1.0657450), wk = 0.0133333 k( 60) = ( 0.4000000 0.3793134 -0.1453289), wk = 0.0133333 k( 61) = ( 0.4000000 0.3793134 0.0968859), wk = 0.0133333 k( 62) = ( 0.4000000 0.3793134 0.3391007), wk = 0.0133333 k( 63) = ( 0.4000000 -0.4218147 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4218147 0.2422148), wk = 0.0266667 k( 65) = ( 0.4000000 -0.4218147 0.4844296), wk = 0.0266667 k( 66) = ( 0.4000000 -0.4218147 -0.7266443), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2215327 0.1453289), wk = 0.0133333 k( 68) = ( 0.4000000 -0.2215327 0.3875436), wk = 0.0133333 k( 69) = ( 0.4000000 -0.2215327 0.6297584), wk = 0.0133333 k( 70) = ( 0.4000000 -0.2215327 -0.5813155), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2215327 -0.3391007), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2215327 -0.0968859), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0266667 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 51) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 52) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 57) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 58) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 63) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0266667 k( 65) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 66) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 68) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 69) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 132215 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 47057 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 366, 40) NL pseudopotentials 0.42 Mb ( 183, 150) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4134) G-vector shells 0.01 Mb ( 1825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 366, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.18 Mb ( 150, 2, 40) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 31.99964, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 67.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 1.9 total cpu time spent up to now is 29.4 secs total energy = -145.76152129 Ry Harris-Foulkes estimate = -145.80773179 Ry estimated scf accuracy < 0.14614611 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.9 secs total energy = -145.77624868 Ry Harris-Foulkes estimate = -145.78320410 Ry estimated scf accuracy < 0.03070532 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.60E-05, avg # of iterations = 1.3 total cpu time spent up to now is 49.9 secs total energy = -145.77530741 Ry Harris-Foulkes estimate = -145.77838563 Ry estimated scf accuracy < 0.01153235 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 2.0 total cpu time spent up to now is 60.2 secs total energy = -145.77622269 Ry Harris-Foulkes estimate = -145.77631642 Ry estimated scf accuracy < 0.00041504 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.0 total cpu time spent up to now is 76.0 secs total energy = -145.77635623 Ry Harris-Foulkes estimate = -145.77639442 Ry estimated scf accuracy < 0.00015212 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 1.7 total cpu time spent up to now is 86.1 secs total energy = -145.77637085 Ry Harris-Foulkes estimate = -145.77637238 Ry estimated scf accuracy < 0.00000870 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 98.2 secs total energy = -145.77637235 Ry Harris-Foulkes estimate = -145.77637264 Ry estimated scf accuracy < 0.00000131 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 108.0 secs total energy = -145.77637234 Ry Harris-Foulkes estimate = -145.77637244 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 118.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5899 PWs) bands (ev): -12.5237 -12.5237 -9.6893 -9.6893 -9.6869 -9.6869 -9.5498 -9.5498 -6.5769 -6.5769 -2.6491 -2.6491 -2.6183 -2.6183 -2.3122 -2.3122 0.3175 0.3175 0.4911 0.4911 0.6074 0.6074 1.0192 1.0192 1.2958 1.2958 1.5832 1.5832 2.1128 2.1128 2.2040 2.2040 4.5599 4.5599 5.2452 5.2452 5.8865 5.8865 5.8888 5.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2422 ( 5871 PWs) bands (ev): -12.4983 -12.4980 -9.7428 -9.7413 -9.7016 -9.7012 -9.5811 -9.5786 -6.4839 -6.4812 -2.6694 -2.6632 -2.5798 -2.5786 -2.2909 -2.2810 0.3761 0.3929 0.4238 0.4638 0.6682 0.7318 0.9407 0.9705 1.3488 1.4006 1.6252 1.7304 1.7673 1.8265 2.0331 2.0680 4.4537 4.5084 5.3532 5.4077 5.8592 5.8632 6.0073 6.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4844 ( 5870 PWs) bands (ev): -12.4455 -12.4452 -9.8101 -9.8085 -9.7279 -9.7276 -9.6797 -9.6770 -6.2938 -6.2913 -2.7430 -2.7328 -2.5140 -2.5126 -2.1480 -2.1373 0.2032 0.2299 0.5283 0.5324 0.5988 0.7478 1.0004 1.0065 1.1522 1.2989 1.4219 1.4690 1.8919 1.9853 2.0898 2.2170 4.2545 4.3238 5.5852 5.6008 5.8289 5.8366 6.0085 6.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7266 ( 5878 PWs) bands (ev): -12.4181 -12.4181 -9.8056 -9.8056 -9.7641 -9.7641 -9.7406 -9.7406 -6.1964 -6.1964 -2.7773 -2.7773 -2.4951 -2.4951 -2.0226 -2.0226 0.0116 0.0116 0.5843 0.5843 0.7518 0.7518 0.8450 0.8450 1.0532 1.0532 1.5317 1.5317 2.0769 2.0769 2.3442 2.3442 4.2021 4.2021 5.7516 5.7516 5.8029 5.8029 5.8541 5.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2003 0.1453 ( 5891 PWs) bands (ev): -12.4947 -12.4944 -9.7448 -9.7433 -9.7064 -9.7041 -9.5932 -9.5910 -6.4640 -6.4616 -2.6392 -2.6288 -2.5629 -2.5558 -2.2659 -2.2562 0.1712 0.2338 0.3454 0.4456 0.6917 0.7771 0.9110 0.9493 1.4246 1.5309 1.5913 1.6905 1.7592 1.8488 2.0669 2.1387 4.3625 4.4090 5.4396 5.4566 5.8543 5.8872 5.9889 6.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2003 0.3875 ( 5862 PWs) bands (ev): -12.4554 -12.4550 -9.8171 -9.8159 -9.7337 -9.7314 -9.6352 -9.6324 -6.3249 -6.3216 -2.6611 -2.6485 -2.5234 -2.5147 -2.1917 -2.1790 0.1644 0.1910 0.3487 0.4575 0.5747 0.6718 0.9702 1.0708 1.2897 1.3902 1.5064 1.6102 1.8416 1.8936 2.0930 2.1461 4.1927 4.2319 5.5736 5.6104 5.8613 5.9239 6.0355 6.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2003 0.6298 ( 5876 PWs) bands (ev): -12.4198 -12.4196 -9.8255 -9.8238 -9.7766 -9.7739 -9.7093 -9.7065 -6.1964 -6.1941 -2.7008 -2.6812 -2.4818 -2.4778 -2.1026 -2.0981 -0.0088 0.0447 0.3479 0.4358 0.6406 0.6712 0.9561 1.0505 1.1566 1.2781 1.4238 1.5917 2.0239 2.0753 2.2444 2.3014 4.0807 4.1082 5.6533 5.7192 5.8244 5.8987 5.9392 6.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2003-0.5813 ( 5874 PWs) bands (ev): -12.4245 -12.4242 -9.8309 -9.8293 -9.7658 -9.7630 -9.6987 -9.6958 -6.2134 -6.2108 -2.6953 -2.6761 -2.4882 -2.4828 -2.1143 -2.1080 0.0134 0.0674 0.3365 0.4321 0.6487 0.6770 0.9587 1.0721 1.1836 1.2845 1.4132 1.5866 1.9864 2.0453 2.2222 2.2857 4.0898 4.1249 5.6452 5.7037 5.8295 5.9169 5.9535 6.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2003-0.3391 ( 5866 PWs) bands (ev): -12.4645 -12.4641 -9.8053 -9.8041 -9.7272 -9.7249 -9.6210 -9.6183 -6.3573 -6.3540 -2.6530 -2.6432 -2.5327 -2.5231 -2.2124 -2.1993 0.1823 0.1998 0.3994 0.4914 0.5456 0.6534 0.9541 1.0293 1.3530 1.4364 1.5390 1.6166 1.8133 1.8729 2.0594 2.1193 4.2317 4.2694 5.5447 5.5807 5.8628 5.9195 6.0371 6.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2003-0.0969 ( 5898 PWs) bands (ev): -12.4991 -12.4989 -9.7325 -9.7310 -9.7027 -9.7007 -9.5927 -9.5908 -6.4795 -6.4775 -2.6379 -2.6265 -2.5681 -2.5633 -2.2718 -2.2617 0.1743 0.2311 0.3268 0.4099 0.7348 0.8057 0.9121 0.9574 1.4089 1.5028 1.5879 1.6830 1.8041 1.8728 2.0898 2.1457 4.3790 4.4202 5.4280 5.4397 5.8579 5.8819 5.9762 5.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006 0.2907 ( 5867 PWs) bands (ev): -12.4448 -12.4446 -9.8718 -9.8716 -9.7150 -9.7136 -9.6374 -9.6359 -6.2838 -6.2821 -2.6375 -2.6291 -2.4490 -2.4451 -2.1193 -2.1061 0.0293 0.0555 0.1658 0.2669 0.5413 0.5908 0.9311 0.9783 1.2755 1.3604 1.6401 1.7043 1.8221 1.9027 2.1987 2.2878 4.1447 4.1854 5.6149 5.6301 5.8653 5.8764 6.1236 6.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006 0.5329 ( 5873 PWs) bands (ev): -12.4283 -12.4282 -9.8786 -9.8780 -9.7361 -9.7344 -9.6681 -9.6663 -6.2233 -6.2217 -2.6306 -2.6108 -2.4354 -2.4216 -2.1273 -2.1156 -0.0298 -0.0144 0.1855 0.2156 0.5688 0.5899 1.0021 1.1022 1.2058 1.3268 1.5239 1.6704 1.8820 1.9935 2.2864 2.2986 4.0231 4.0643 5.6429 5.7050 5.8437 5.9197 6.0915 6.1908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006 0.7751 ( 5859 PWs) bands (ev): -12.4234 -12.4233 -9.8573 -9.8565 -9.7593 -9.7587 -9.6844 -9.6830 -6.2020 -6.2006 -2.6247 -2.5968 -2.4213 -2.4127 -2.1616 -2.1475 -0.0343 -0.0205 0.2103 0.2449 0.5251 0.5382 1.1306 1.1665 1.2064 1.3086 1.4886 1.6092 1.9481 2.0057 2.2870 2.3071 3.9541 3.9978 5.6492 5.7169 5.8602 5.9121 6.0917 6.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006-0.4360 ( 5869 PWs) bands (ev): -12.4343 -12.4341 -9.8854 -9.8850 -9.7240 -9.7223 -9.6515 -9.6498 -6.2467 -6.2450 -2.6341 -2.6243 -2.4413 -2.4301 -2.1080 -2.1000 -0.0003 0.0176 0.1457 0.1959 0.5973 0.6268 0.9342 1.0237 1.2259 1.3272 1.5864 1.6729 1.8594 1.9567 2.2652 2.2995 4.0935 4.1196 5.6327 5.6740 5.8531 5.9138 6.1032 6.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006-0.1938 ( 5868 PWs) bands (ev): -12.4511 -12.4510 -9.8493 -9.8490 -9.7151 -9.7139 -9.6389 -9.6377 -6.3035 -6.3019 -2.6356 -2.6176 -2.4609 -2.4583 -2.1439 -2.1250 0.0361 0.0525 0.2558 0.3195 0.4759 0.5259 0.9857 1.0176 1.3143 1.4100 1.6065 1.7236 1.8115 1.8900 2.1610 2.2584 4.1248 4.1865 5.6012 5.6467 5.8547 5.8707 6.1000 6.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006 0.0484 ( 5877 PWs) bands (ev): -12.4567 -12.4566 -9.8149 -9.8148 -9.7242 -9.7237 -9.6461 -9.6457 -6.3191 -6.3182 -2.6239 -2.5980 -2.4827 -2.4780 -2.1725 -2.1468 0.0583 0.0799 0.2633 0.3023 0.4531 0.5176 1.0871 1.1196 1.3608 1.4303 1.5624 1.6228 1.8657 1.8943 2.1618 2.1982 4.0793 4.1375 5.6209 5.6724 5.8682 5.8930 6.0682 6.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0106 0.1453 ( 5891 PWs) bands (ev): -12.4947 -12.4944 -9.7448 -9.7433 -9.7064 -9.7041 -9.5932 -9.5910 -6.4640 -6.4616 -2.6392 -2.6288 -2.5629 -2.5558 -2.2659 -2.2562 0.1712 0.2338 0.3454 0.4456 0.6917 0.7771 0.9110 0.9493 1.4246 1.5309 1.5913 1.6905 1.7592 1.8488 2.0669 2.1387 4.3625 4.4090 5.4396 5.4566 5.8543 5.8872 5.9889 6.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0106 0.3875 ( 5862 PWs) bands (ev): -12.4554 -12.4550 -9.8171 -9.8159 -9.7337 -9.7314 -9.6352 -9.6324 -6.3249 -6.3216 -2.6611 -2.6485 -2.5234 -2.5147 -2.1917 -2.1790 0.1644 0.1910 0.3487 0.4575 0.5747 0.6718 0.9702 1.0708 1.2897 1.3902 1.5064 1.6102 1.8416 1.8936 2.0930 2.1461 4.1927 4.2319 5.5736 5.6104 5.8613 5.9239 6.0355 6.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0106 0.6298 ( 5876 PWs) bands (ev): -12.4198 -12.4196 -9.8255 -9.8238 -9.7766 -9.7739 -9.7093 -9.7065 -6.1964 -6.1941 -2.7008 -2.6812 -2.4818 -2.4778 -2.1026 -2.0981 -0.0088 0.0447 0.3479 0.4358 0.6406 0.6712 0.9561 1.0505 1.1566 1.2781 1.4238 1.5917 2.0239 2.0753 2.2444 2.3014 4.0807 4.1082 5.6533 5.7192 5.8244 5.8987 5.9392 6.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0106-0.5813 ( 5874 PWs) bands (ev): -12.4245 -12.4242 -9.8309 -9.8293 -9.7658 -9.7630 -9.6987 -9.6958 -6.2134 -6.2108 -2.6953 -2.6761 -2.4882 -2.4828 -2.1143 -2.1080 0.0134 0.0674 0.3365 0.4321 0.6487 0.6770 0.9587 1.0721 1.1836 1.2846 1.4132 1.5866 1.9864 2.0453 2.2222 2.2857 4.0898 4.1249 5.6452 5.7037 5.8295 5.9169 5.9535 6.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0106-0.3391 ( 5866 PWs) bands (ev): -12.4645 -12.4641 -9.8053 -9.8041 -9.7272 -9.7249 -9.6211 -9.6183 -6.3573 -6.3540 -2.6530 -2.6432 -2.5327 -2.5231 -2.2124 -2.1993 0.1823 0.1998 0.3994 0.4914 0.5456 0.6534 0.9541 1.0293 1.3530 1.4364 1.5390 1.6166 1.8133 1.8729 2.0594 2.1193 4.2317 4.2694 5.5447 5.5807 5.8628 5.9195 6.0371 6.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0106-0.0969 ( 5898 PWs) bands (ev): -12.4991 -12.4989 -9.7325 -9.7310 -9.7027 -9.7007 -9.5927 -9.5908 -6.4795 -6.4775 -2.6379 -2.6265 -2.5681 -2.5633 -2.2718 -2.2617 0.1743 0.2311 0.3268 0.4099 0.7348 0.8057 0.9121 0.9574 1.4089 1.5028 1.5879 1.6830 1.8041 1.8728 2.0898 2.1457 4.3790 4.4202 5.4280 5.4397 5.8579 5.8819 5.9762 5.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1897 0.2907 ( 5867 PWs) bands (ev): -12.4571 -12.4569 -9.8114 -9.8114 -9.7256 -9.7253 -9.6467 -9.6466 -6.3202 -6.3193 -2.6224 -2.5960 -2.4845 -2.4804 -2.1747 -2.1484 0.0662 0.0789 0.2598 0.2932 0.4571 0.5199 1.0972 1.1321 1.3751 1.4109 1.5823 1.5943 1.8764 1.8896 2.1714 2.1848 4.0753 4.1315 5.6237 5.6741 5.8735 5.8952 6.0656 6.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1897 0.5329 ( 5863 PWs) bands (ev): -12.4278 -12.4277 -9.8272 -9.8271 -9.7541 -9.7538 -9.6980 -9.6977 -6.2259 -6.2254 -2.6316 -2.6217 -2.5252 -2.5171 -2.1975 -2.1875 0.0982 0.1283 0.4256 0.4307 0.6335 0.6364 1.0400 1.0581 1.2615 1.2781 1.4973 1.5068 1.9440 1.9582 2.2220 2.2525 4.0489 4.0582 5.7159 5.7500 5.8336 5.8504 5.9477 6.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1897 0.7751 ( 5863 PWs) bands (ev): -12.4186 -12.4186 -9.7938 -9.7936 -9.7631 -9.7629 -9.7532 -9.7529 -6.1937 -6.1936 -2.6212 -2.6191 -2.5328 -2.5300 -2.2353 -2.2330 0.1530 0.1652 0.4499 0.4505 0.7953 0.8204 0.9204 0.9609 1.1556 1.1681 1.5144 1.5163 2.0531 2.0629 2.1843 2.1992 4.0536 4.0600 5.7483 5.7682 5.8130 5.8243 5.8737 5.8970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1897-0.4360 ( 5866 PWs) bands (ev): -12.4386 -12.4384 -9.8324 -9.8323 -9.7437 -9.7434 -9.6677 -9.6674 -6.2619 -6.2612 -2.6351 -2.6188 -2.5105 -2.5017 -2.1747 -2.1578 0.1006 0.1282 0.3452 0.3612 0.5312 0.5536 1.0964 1.1113 1.2981 1.3067 1.5408 1.5415 1.9044 1.9149 2.2123 2.2451 4.0590 4.0685 5.6855 5.7247 5.8457 5.8652 6.0167 6.0892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1897-0.1938 ( 5882 PWs) bands (ev): -12.4679 -12.4678 -9.7816 -9.7815 -9.7150 -9.7148 -9.6528 -9.6527 -6.3523 -6.3515 -2.5998 -2.5679 -2.4797 -2.4745 -2.1885 -2.1632 -0.0298 -0.0194 0.2434 0.2571 0.5281 0.5873 1.1064 1.1448 1.4296 1.4984 1.6152 1.6301 1.8201 1.8432 2.1312 2.1391 4.0828 4.1545 5.6210 5.6768 5.8848 5.9147 6.0631 6.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1897 0.0484 ( 5895 PWs) bands (ev): -12.4773 -12.4772 -9.7254 -9.7253 -9.7059 -9.7057 -9.6889 -9.6889 -6.3786 -6.3784 -2.5490 -2.5196 -2.5089 -2.4873 -2.1982 -2.1903 -0.1219 -0.1186 0.2073 0.2078 0.6574 0.6782 1.1629 1.1790 1.4825 1.5199 1.6671 1.7116 1.7732 1.7879 2.0491 2.0577 4.0910 4.1184 5.7111 5.7417 5.8742 5.9013 6.0496 6.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3899 0.4360 ( 5870 PWs) bands (ev): -12.4261 -12.4260 -9.8716 -9.8710 -9.7441 -9.7426 -9.6755 -9.6738 -6.2138 -6.2123 -2.6282 -2.6047 -2.4310 -2.4176 -2.1407 -2.1274 -0.0365 -0.0197 0.1984 0.2316 0.5465 0.5697 1.0468 1.1390 1.1986 1.3266 1.5008 1.6543 1.9031 2.0041 2.2871 2.3025 3.9925 4.0367 5.6466 5.7130 5.8455 5.9182 6.0904 6.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3899 0.6782 ( 5860 PWs) bands (ev): -12.4237 -12.4236 -9.8223 -9.8219 -9.7581 -9.7572 -9.7134 -9.7126 -6.2117 -6.2112 -2.6295 -2.6228 -2.5234 -2.5179 -2.2100 -2.2030 0.1040 0.1317 0.4223 0.4588 0.6676 0.7055 0.9877 1.0461 1.2160 1.2618 1.4832 1.5185 1.9745 1.9939 2.2182 2.2447 4.0466 4.0586 5.7163 5.7530 5.8344 5.8545 5.9210 5.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3899 0.9204 ( 5881 PWs) bands (ev): -12.4247 -12.4246 -9.8531 -9.8525 -9.7520 -9.7506 -9.6878 -9.6862 -6.2132 -6.2119 -2.6378 -2.6237 -2.4676 -2.4606 -2.1764 -2.1690 0.0217 0.0429 0.3090 0.3639 0.6093 0.6372 1.0100 1.1332 1.1786 1.2950 1.4902 1.5916 1.9350 1.9980 2.2604 2.2762 4.0268 4.0472 5.6689 5.7157 5.8523 5.9230 5.9951 6.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3899-0.2907 ( 5877 PWs) bands (ev): -12.4288 -12.4287 -9.8800 -9.8793 -9.7307 -9.7290 -9.6782 -9.6762 -6.2131 -6.2116 -2.5869 -2.5472 -2.3956 -2.3737 -2.0986 -2.0718 -0.1236 -0.0960 0.0555 0.1042 0.4344 0.4564 1.0657 1.1753 1.2514 1.4187 1.5043 1.6930 1.8672 2.0177 2.2812 2.3077 3.9091 3.9903 5.6510 5.7312 5.8522 5.9216 6.2066 6.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3899-0.0484 ( 5878 PWs) bands (ev): -12.4324 -12.4324 -9.8555 -9.8548 -9.7256 -9.7245 -9.7050 -9.7035 -6.2102 -6.2094 -2.5005 -2.4512 -2.3728 -2.3555 -2.0951 -2.0660 -0.2780 -0.2726 0.0598 0.0791 0.3679 0.4153 1.1897 1.2351 1.3633 1.4351 1.5359 1.5952 1.8932 2.0217 2.1668 2.2339 3.7753 3.8387 5.7714 5.8239 5.9503 5.9969 6.2523 6.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3899 0.1938 ( 5866 PWs) bands (ev): -12.4307 -12.4306 -9.8725 -9.8717 -9.7242 -9.7220 -9.6915 -9.6891 -6.2118 -6.2105 -2.5485 -2.4998 -2.3842 -2.3580 -2.0914 -2.0584 -0.2033 -0.1831 0.0509 0.0963 0.3773 0.4109 1.0971 1.2116 1.2962 1.4644 1.5110 1.6703 1.8533 2.0251 2.2409 2.2809 3.8418 3.9269 5.7024 5.7675 5.8746 5.9509 6.2410 6.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4112-0.1453 ( 5864 PWs) bands (ev): -12.4465 -12.4461 -9.8259 -9.8246 -9.7406 -9.7381 -9.6512 -9.6483 -6.2929 -6.2897 -2.6702 -2.6550 -2.5141 -2.5060 -2.1701 -2.1585 0.1302 0.1705 0.3190 0.4327 0.6064 0.6871 0.9794 1.1051 1.2390 1.3423 1.4742 1.6005 1.8665 1.9290 2.1275 2.1853 4.1575 4.1986 5.5985 5.6374 5.8562 5.9266 6.0240 6.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4112 0.0969 ( 5866 PWs) bands (ev): -12.4490 -12.4486 -9.8177 -9.8165 -9.7354 -9.7334 -9.6545 -9.6519 -6.3032 -6.3005 -2.6827 -2.6697 -2.5238 -2.5206 -2.1740 -2.1612 0.1737 0.2182 0.3627 0.4836 0.5759 0.6754 0.9924 1.0876 1.2643 1.3419 1.4524 1.5740 1.8632 1.9173 2.1183 2.1791 4.1831 4.2259 5.6032 5.6293 5.8552 5.8881 6.0295 6.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4112 0.3391 ( 5871 PWs) bands (ev): -12.4298 -12.4293 -9.8736 -9.8724 -9.7538 -9.7513 -9.6551 -9.6520 -6.2233 -6.2186 -2.5898 -2.5570 -2.4566 -2.4195 -2.1410 -2.1180 -0.0487 -0.0163 0.0620 0.1347 0.5803 0.6628 1.0100 1.1530 1.2343 1.3710 1.5105 1.6377 1.8881 2.0212 2.1707 2.2961 3.9692 4.0287 5.6537 5.7472 5.7957 5.9023 6.1658 6.3028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4112-0.8720 ( 5866 PWs) bands (ev): -12.4084 -12.4080 -9.9096 -9.9086 -9.7574 -9.7554 -9.6971 -9.6945 -6.1329 -6.1289 -2.5151 -2.4621 -2.3633 -2.3248 -2.0753 -2.0422 -0.2542 -0.2144 -0.0852 -0.0329 0.4122 0.4729 1.0484 1.1645 1.3162 1.4025 1.4545 1.6276 1.9828 2.1192 2.2864 2.3820 3.7508 3.8106 5.6857 5.7325 5.9045 5.9823 6.3317 6.4506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4112-0.6298 ( 5869 PWs) bands (ev): -12.4060 -12.4056 -9.9117 -9.9107 -9.7569 -9.7554 -9.7044 -9.7020 -6.1225 -6.1188 -2.5104 -2.4570 -2.3444 -2.3161 -2.0642 -2.0350 -0.2832 -0.2469 -0.0774 -0.0324 0.3887 0.4457 1.0543 1.1518 1.3216 1.4106 1.4415 1.6329 2.0056 2.1168 2.3103 2.3822 3.7296 3.7825 5.6883 5.7309 5.9309 5.9951 6.3464 6.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4112-0.3875 ( 5871 PWs) bands (ev): -12.4248 -12.4244 -9.8845 -9.8833 -9.7553 -9.7529 -9.6615 -9.6586 -6.2026 -6.1979 -2.5683 -2.5296 -2.4404 -2.3975 -2.1292 -2.1013 -0.0794 -0.0522 0.0001 0.0559 0.5518 0.6295 1.0202 1.1799 1.2317 1.3736 1.5277 1.6179 1.9040 2.0488 2.1897 2.3249 3.9150 3.9807 5.6664 5.7579 5.8005 5.9033 6.2108 6.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2109 0.0000 ( 5887 PWs) bands (ev): -12.4884 -12.4881 -9.7597 -9.7581 -9.7066 -9.7063 -9.5962 -9.5935 -6.4479 -6.4450 -2.6829 -2.6739 -2.5633 -2.5629 -2.2740 -2.2628 0.3869 0.4017 0.4301 0.4538 0.6401 0.7477 0.9541 0.9881 1.3648 1.3918 1.5671 1.7109 1.7216 1.8262 2.0143 2.0418 4.4093 4.4752 5.3991 5.4492 5.8536 5.8572 6.0323 6.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2109 0.2422 ( 5872 PWs) bands (ev): -12.4682 -12.4677 -9.7803 -9.7782 -9.7550 -9.7540 -9.6056 -9.6024 -6.3692 -6.3644 -2.6120 -2.6025 -2.5603 -2.5280 -2.2584 -2.2469 0.1296 0.1746 0.4109 0.5185 0.6123 0.6943 1.0128 1.0738 1.4000 1.4429 1.4946 1.5923 1.8118 1.9066 1.9681 2.0511 4.2091 4.2475 5.5213 5.6196 5.8366 5.9077 6.0510 6.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2109 0.4844 ( 5876 PWs) bands (ev): -12.4268 -12.4263 -9.8490 -9.8472 -9.7796 -9.7785 -9.6644 -9.6616 -6.2109 -6.2055 -2.6026 -2.5660 -2.4617 -2.4297 -2.1476 -2.1260 -0.0575 -0.0291 0.1145 0.1649 0.5868 0.7040 1.0355 1.2288 1.2632 1.3272 1.3962 1.6334 1.9873 2.0279 2.1174 2.2795 3.9547 4.0067 5.6438 5.7177 5.8167 5.9281 6.1529 6.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2109-0.7266 ( 5884 PWs) bands (ev): -12.4057 -12.4053 -9.8732 -9.8717 -9.7822 -9.7819 -9.7122 -9.7092 -6.1309 -6.1267 -2.6216 -2.5796 -2.4083 -2.4046 -2.0253 -2.0165 -0.2315 -0.1700 0.1048 0.1405 0.4455 0.5862 0.9570 1.1160 1.2949 1.3676 1.4342 1.6564 2.1052 2.1351 2.3019 2.3373 3.9040 3.9239 5.6215 5.6807 5.9015 5.9621 6.1662 6.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0213 0.2907 ( 5867 PWs) bands (ev): -12.4448 -12.4446 -9.8718 -9.8716 -9.7150 -9.7136 -9.6374 -9.6359 -6.2838 -6.2821 -2.6375 -2.6291 -2.4490 -2.4451 -2.1193 -2.1061 0.0293 0.0555 0.1658 0.2669 0.5413 0.5908 0.9311 0.9783 1.2755 1.3604 1.6401 1.7043 1.8221 1.9027 2.1987 2.2878 4.1447 4.1854 5.6149 5.6301 5.8653 5.8764 6.1236 6.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0213 0.5329 ( 5873 PWs) bands (ev): -12.4283 -12.4282 -9.8786 -9.8780 -9.7361 -9.7344 -9.6681 -9.6663 -6.2233 -6.2217 -2.6306 -2.6108 -2.4354 -2.4216 -2.1273 -2.1156 -0.0298 -0.0144 0.1855 0.2156 0.5688 0.5899 1.0021 1.1022 1.2058 1.3268 1.5239 1.6704 1.8820 1.9935 2.2864 2.2986 4.0231 4.0643 5.6429 5.7050 5.8437 5.9197 6.0915 6.1908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0213 0.7751 ( 5859 PWs) bands (ev): -12.4234 -12.4233 -9.8573 -9.8565 -9.7593 -9.7587 -9.6845 -9.6830 -6.2020 -6.2006 -2.6247 -2.5968 -2.4213 -2.4127 -2.1616 -2.1475 -0.0343 -0.0205 0.2103 0.2449 0.5251 0.5382 1.1306 1.1665 1.2064 1.3086 1.4885 1.6092 1.9481 2.0057 2.2870 2.3071 3.9541 3.9978 5.6492 5.7169 5.8602 5.9121 6.0917 6.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0213-0.4360 ( 5869 PWs) bands (ev): -12.4343 -12.4341 -9.8854 -9.8850 -9.7240 -9.7223 -9.6515 -9.6498 -6.2467 -6.2450 -2.6341 -2.6243 -2.4413 -2.4301 -2.1080 -2.1000 -0.0003 0.0176 0.1457 0.1959 0.5973 0.6268 0.9342 1.0237 1.2259 1.3272 1.5864 1.6729 1.8594 1.9567 2.2652 2.2995 4.0935 4.1196 5.6327 5.6740 5.8531 5.9138 6.1032 6.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0213-0.1938 ( 5868 PWs) bands (ev): -12.4511 -12.4510 -9.8492 -9.8490 -9.7151 -9.7139 -9.6389 -9.6377 -6.3035 -6.3019 -2.6356 -2.6176 -2.4609 -2.4583 -2.1439 -2.1250 0.0361 0.0525 0.2558 0.3195 0.4759 0.5259 0.9857 1.0176 1.3143 1.4100 1.6065 1.7236 1.8115 1.8900 2.1610 2.2584 4.1248 4.1865 5.6012 5.6467 5.8547 5.8707 6.1000 6.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0213 0.0484 ( 5877 PWs) bands (ev): -12.4567 -12.4566 -9.8149 -9.8148 -9.7242 -9.7237 -9.6461 -9.6457 -6.3191 -6.3182 -2.6239 -2.5980 -2.4827 -2.4780 -2.1725 -2.1468 0.0583 0.0799 0.2633 0.3023 0.4531 0.5176 1.0871 1.1196 1.3608 1.4303 1.5624 1.6228 1.8657 1.8943 2.1618 2.1982 4.0793 4.1375 5.6209 5.6724 5.8682 5.8930 6.0682 6.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1790 0.4360 ( 5870 PWs) bands (ev): -12.4261 -12.4260 -9.8716 -9.8710 -9.7441 -9.7426 -9.6755 -9.6738 -6.2138 -6.2123 -2.6282 -2.6047 -2.4310 -2.4176 -2.1407 -2.1274 -0.0365 -0.0197 0.1984 0.2316 0.5465 0.5697 1.0468 1.1390 1.1986 1.3266 1.5008 1.6543 1.9031 2.0041 2.2871 2.3025 3.9925 4.0367 5.6466 5.7130 5.8455 5.9182 6.0904 6.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1790 0.6782 ( 5860 PWs) bands (ev): -12.4237 -12.4236 -9.8223 -9.8219 -9.7581 -9.7572 -9.7134 -9.7126 -6.2117 -6.2112 -2.6295 -2.6228 -2.5234 -2.5179 -2.2100 -2.2030 0.1040 0.1317 0.4223 0.4588 0.6676 0.7055 0.9877 1.0461 1.2160 1.2618 1.4832 1.5185 1.9745 1.9939 2.2182 2.2447 4.0466 4.0586 5.7163 5.7530 5.8344 5.8545 5.9210 5.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1790 0.9204 ( 5881 PWs) bands (ev): -12.4247 -12.4246 -9.8531 -9.8525 -9.7520 -9.7506 -9.6878 -9.6862 -6.2132 -6.2119 -2.6378 -2.6237 -2.4676 -2.4606 -2.1764 -2.1690 0.0217 0.0429 0.3090 0.3639 0.6093 0.6372 1.0100 1.1332 1.1786 1.2950 1.4902 1.5916 1.9350 1.9980 2.2604 2.2762 4.0268 4.0472 5.6689 5.7157 5.8523 5.9230 5.9951 6.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1790-0.2907 ( 5877 PWs) bands (ev): -12.4288 -12.4287 -9.8800 -9.8793 -9.7307 -9.7290 -9.6782 -9.6762 -6.2131 -6.2116 -2.5869 -2.5472 -2.3956 -2.3737 -2.0986 -2.0718 -0.1236 -0.0960 0.0555 0.1042 0.4344 0.4564 1.0657 1.1753 1.2514 1.4187 1.5043 1.6930 1.8672 2.0177 2.2812 2.3077 3.9091 3.9903 5.6510 5.7312 5.8522 5.9216 6.2066 6.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1790-0.0484 ( 5878 PWs) bands (ev): -12.4324 -12.4324 -9.8555 -9.8548 -9.7256 -9.7245 -9.7050 -9.7035 -6.2102 -6.2094 -2.5005 -2.4512 -2.3727 -2.3555 -2.0951 -2.0660 -0.2780 -0.2726 0.0598 0.0791 0.3679 0.4153 1.1897 1.2351 1.3633 1.4351 1.5359 1.5952 1.8932 2.0217 2.1668 2.2339 3.7753 3.8387 5.7714 5.8238 5.9503 5.9969 6.2523 6.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1790 0.1938 ( 5866 PWs) bands (ev): -12.4307 -12.4306 -9.8725 -9.8717 -9.7242 -9.7220 -9.6915 -9.6891 -6.2118 -6.2105 -2.5485 -2.4998 -2.3842 -2.3580 -2.0914 -2.0584 -0.2033 -0.1831 0.0509 0.0963 0.3773 0.4109 1.0971 1.2116 1.2962 1.4644 1.5110 1.6703 1.8533 2.0251 2.2409 2.2809 3.8418 3.9269 5.7024 5.7675 5.8746 5.9509 6.2410 6.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3793 0.5813 ( 5868 PWs) bands (ev): -12.4160 -12.4158 -9.8125 -9.8109 -9.7931 -9.7931 -9.7176 -9.7152 -6.1824 -6.1803 -2.7055 -2.6857 -2.4758 -2.4740 -2.0930 -2.0903 -0.0244 0.0266 0.3578 0.4359 0.6261 0.6713 0.9710 1.0099 1.1375 1.2660 1.4420 1.5987 2.0587 2.1014 2.2653 2.3100 4.0771 4.0910 5.6599 5.7320 5.8292 5.8661 5.9320 6.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3793 0.8235 ( 5874 PWs) bands (ev): -12.4171 -12.4170 -9.7972 -9.7967 -9.7934 -9.7912 -9.7275 -9.7252 -6.1892 -6.1877 -2.7217 -2.7085 -2.4919 -2.4907 -2.0950 -2.0933 0.0174 0.0573 0.4229 0.5043 0.6981 0.7056 0.9525 0.9570 1.0821 1.1996 1.4699 1.5787 2.0589 2.0981 2.2658 2.3041 4.1134 4.1218 5.6872 5.7571 5.8202 5.8415 5.8717 5.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3793 1.0657 ( 5876 PWs) bands (ev): -12.4083 -12.4080 -9.8854 -9.8842 -9.7698 -9.7695 -9.7047 -9.7022 -6.1379 -6.1343 -2.5853 -2.5410 -2.3708 -2.3674 -2.0724 -2.0595 -0.2183 -0.1743 0.0497 0.0826 0.4396 0.5237 1.0371 1.1566 1.2970 1.3429 1.4623 1.6422 2.0482 2.0855 2.3305 2.3421 3.8475 3.8875 5.6310 5.6902 5.9132 5.9707 6.2262 6.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3793-0.1453 ( 5871 PWs) bands (ev): -12.3989 -12.3987 -9.9386 -9.9380 -9.7389 -9.7387 -9.7253 -9.7240 -6.0873 -6.0851 -2.3927 -2.3433 -2.2771 -2.2764 -2.0172 -1.9888 -0.4259 -0.4104 -0.1055 -0.0772 0.2699 0.2767 1.0862 1.0874 1.3422 1.3804 1.4934 1.5731 2.0615 2.1333 2.3370 2.3852 3.5481 3.5787 5.8294 5.8308 6.0250 6.0306 6.4891 6.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3793 0.0969 ( 5869 PWs) bands (ev): -12.3979 -12.3977 -9.9429 -9.9426 -9.7354 -9.7353 -9.7288 -9.7279 -6.0819 -6.0804 -2.3612 -2.3218 -2.2735 -2.2707 -2.0050 -1.9822 -0.4527 -0.4425 -0.0971 -0.0731 0.2369 0.2507 1.0811 1.0893 1.3402 1.3653 1.5053 1.5533 2.0805 2.1362 2.3394 2.3778 3.5149 3.5363 5.8559 5.8613 6.0432 6.0460 6.5152 6.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3793 0.3391 ( 5878 PWs) bands (ev): -12.4061 -12.4058 -9.9003 -9.8992 -9.7628 -9.7625 -9.7072 -9.7048 -6.1256 -6.1220 -2.5468 -2.4974 -2.3436 -2.3402 -2.0634 -2.0460 -0.2628 -0.2242 -0.0162 0.0143 0.4056 0.4745 1.0504 1.1531 1.3153 1.3573 1.4705 1.6405 2.0386 2.0946 2.3345 2.3615 3.7800 3.8237 5.6542 5.7048 5.9365 5.9892 6.2959 6.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4218-0.0000 ( 5876 PWs) bands (ev): -12.4287 -12.4284 -9.8158 -9.8143 -9.7362 -9.7357 -9.7244 -9.7218 -6.2341 -6.2324 -2.7656 -2.7587 -2.5016 -2.5011 -2.0759 -2.0688 0.0756 0.1116 0.5622 0.5713 0.6779 0.7939 0.8399 0.8964 1.1045 1.2091 1.4754 1.4873 1.9807 2.0516 2.2175 2.3164 4.2110 4.2598 5.6665 5.6694 5.8123 5.8340 5.9382 5.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4218 0.2422 ( 5890 PWs) bands (ev): -12.4179 -12.4175 -9.8467 -9.8449 -9.7841 -9.7828 -9.6919 -9.6890 -6.1811 -6.1767 -2.6580 -2.6240 -2.4494 -2.4346 -2.0776 -2.0666 -0.1092 -0.0492 0.1746 0.2356 0.5515 0.6742 0.9549 1.1753 1.2623 1.3126 1.3811 1.6422 2.0337 2.0918 2.2164 2.3087 3.9921 4.0327 5.6228 5.6923 5.8452 5.9374 6.0868 6.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4218 0.4844 ( 5868 PWs) bands (ev): -12.3964 -12.3959 -9.9349 -9.9340 -9.7654 -9.7648 -9.7069 -9.7052 -6.0842 -6.0794 -2.4201 -2.3632 -2.3551 -2.3036 -2.0599 -2.0186 -0.3503 -0.3049 -0.1729 -0.1101 0.3651 0.4362 1.0412 1.1263 1.3234 1.3633 1.4660 1.6213 2.0950 2.1391 2.2982 2.4251 3.6252 3.6628 5.7386 5.7536 5.9485 6.0170 6.4413 6.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4218-0.7266 ( 5870 PWs) bands (ev): -12.3856 -12.3854 -9.9716 -9.9712 -9.7436 -9.7434 -9.7318 -9.7304 -6.0405 -6.0377 -2.3316 -2.2898 -2.2641 -2.2498 -1.9874 -1.9590 -0.4776 -0.4538 -0.1741 -0.1362 0.2264 0.2438 1.0178 1.0397 1.2818 1.3013 1.5437 1.6079 2.1287 2.1773 2.4156 2.4471 3.4690 3.4825 5.8263 5.8443 6.0363 6.0365 6.5853 6.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2215 0.1453 ( 5864 PWs) bands (ev): -12.4465 -12.4461 -9.8259 -9.8246 -9.7406 -9.7381 -9.6512 -9.6483 -6.2929 -6.2897 -2.6702 -2.6550 -2.5141 -2.5060 -2.1701 -2.1585 0.1302 0.1705 0.3190 0.4327 0.6064 0.6871 0.9794 1.1051 1.2390 1.3423 1.4742 1.6005 1.8665 1.9290 2.1275 2.1853 4.1575 4.1986 5.5985 5.6374 5.8562 5.9266 6.0240 6.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2215 0.3875 ( 5871 PWs) bands (ev): -12.4248 -12.4244 -9.8845 -9.8833 -9.7553 -9.7529 -9.6616 -9.6586 -6.2026 -6.1979 -2.5683 -2.5296 -2.4404 -2.3975 -2.1292 -2.1013 -0.0794 -0.0522 0.0001 0.0559 0.5518 0.6295 1.0202 1.1799 1.2317 1.3736 1.5277 1.6179 1.9040 2.0488 2.1897 2.3249 3.9150 3.9807 5.6664 5.7579 5.8005 5.9033 6.2108 6.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2215 0.6298 ( 5869 PWs) bands (ev): -12.4060 -12.4056 -9.9117 -9.9107 -9.7569 -9.7554 -9.7044 -9.7020 -6.1225 -6.1188 -2.5104 -2.4570 -2.3444 -2.3161 -2.0642 -2.0350 -0.2832 -0.2469 -0.0774 -0.0324 0.3887 0.4457 1.0543 1.1518 1.3216 1.4106 1.4415 1.6329 2.0056 2.1168 2.3103 2.3822 3.7296 3.7825 5.6883 5.7309 5.9309 5.9951 6.3464 6.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2215-0.5813 ( 5866 PWs) bands (ev): -12.4084 -12.4080 -9.9096 -9.9086 -9.7574 -9.7554 -9.6971 -9.6945 -6.1329 -6.1289 -2.5151 -2.4621 -2.3633 -2.3248 -2.0753 -2.0422 -0.2542 -0.2144 -0.0852 -0.0329 0.4122 0.4729 1.0484 1.1645 1.3162 1.4025 1.4545 1.6276 1.9828 2.1192 2.2864 2.3820 3.7508 3.8106 5.6857 5.7325 5.9045 5.9823 6.3317 6.4506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2215-0.3391 ( 5871 PWs) bands (ev): -12.4298 -12.4293 -9.8736 -9.8724 -9.7538 -9.7513 -9.6551 -9.6521 -6.2233 -6.2186 -2.5898 -2.5570 -2.4566 -2.4195 -2.1410 -2.1180 -0.0487 -0.0163 0.0620 0.1347 0.5803 0.6628 1.0100 1.1530 1.2343 1.3710 1.5105 1.6377 1.8881 2.0212 2.1707 2.2961 3.9692 4.0287 5.6537 5.7472 5.7957 5.9023 6.1658 6.3028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2215-0.0969 ( 5866 PWs) bands (ev): -12.4490 -12.4486 -9.8177 -9.8165 -9.7354 -9.7334 -9.6545 -9.6519 -6.3032 -6.3005 -2.6827 -2.6697 -2.5238 -2.5206 -2.1740 -2.1612 0.1737 0.2182 0.3627 0.4836 0.5759 0.6754 0.9924 1.0876 1.2643 1.3419 1.4524 1.5740 1.8632 1.9173 2.1183 2.1791 4.1831 4.2259 5.6032 5.6293 5.8552 5.8881 6.0295 6.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.0703 ev ! total energy = -145.77637239 Ry Harris-Foulkes estimate = -145.77637239 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.08385195 Ry hartree contribution = 21.43455862 Ry xc contribution = -67.49931907 Ry ewald contribution = -81.62775999 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CI4.save init_run : 4.50s CPU 5.48s WALL ( 1 calls) electrons : 106.10s CPU 111.60s WALL ( 1 calls) Called by init_run: wfcinit : 3.29s CPU 3.79s WALL ( 1 calls) potinit : 0.12s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 86.28s CPU 90.43s WALL ( 10 calls) sum_band : 17.51s CPU 18.41s WALL ( 10 calls) v_of_rho : 0.17s CPU 0.20s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.15s CPU 0.17s WALL ( 10 calls) newd : 2.19s CPU 2.22s WALL ( 10 calls) mix_rho : 0.09s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.30s WALL ( 1512 calls) cegterg : 80.45s CPU 84.51s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.84s CPU 1.10s WALL ( 720 calls) addusdens : 0.95s CPU 0.95s WALL ( 10 calls) Called by *egterg: h_psi : 67.02s CPU 71.87s WALL ( 2226 calls) s_psi : 4.42s CPU 4.43s WALL ( 2226 calls) g_psi : 0.06s CPU 0.09s WALL ( 1434 calls) cdiaghg : 6.61s CPU 5.79s WALL ( 2082 calls) cegterg:over : 1.99s CPU 1.97s WALL ( 1434 calls) cegterg:upda : 0.35s CPU 0.80s WALL ( 1434 calls) cegterg:last : 0.23s CPU 0.50s WALL ( 720 calls) Called by h_psi: h_psi:vloc : 60.79s CPU 65.45s WALL ( 2226 calls) h_psi:vnl : 6.20s CPU 6.33s WALL ( 2226 calls) add_vuspsi : 2.42s CPU 3.15s WALL ( 2226 calls) General routines calbec : 5.22s CPU 4.41s WALL ( 2946 calls) fft : 0.42s CPU 0.50s WALL ( 304 calls) ffts : 0.05s CPU 0.04s WALL ( 80 calls) fftw : 70.19s CPU 74.92s WALL ( 330172 calls) interpolate : 0.16s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 43.98s CPU 46.06s WALL ( 330556 calls) PWSCF : 1m56.05s CPU 2m 8.40s WALL This run was terminated on: 12:26: 6 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=