Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 26 8 676 676 116 Max 27 27 9 681 681 119 Sum 959 959 303 24437 24437 4207 bravais-lattice index = 14 lattice parameter (alat) = 8.8328 a.u. unit-cell volume = 620.1844 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 8.832845 celldm(2)= 1.000000 celldm(3)= 1.021792 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.473567 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.473567 0.880758 0.000000 ) a(3) = ( 0.000000 0.000000 1.021792 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.537682 -0.000000 ) b(2) = ( 0.000000 1.135386 -0.000000 ) b(3) = ( 0.000000 0.000000 0.978673 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2632164 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4403788 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5108961 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2632164 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4403788 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5108961 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1957345), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3914691), wk = 0.0111111 k( 4) = ( 0.0000000 0.1892310 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1892310 0.1957345), wk = 0.0222222 k( 6) = ( 0.0000000 0.1892310 0.3914691), wk = 0.0222222 k( 7) = ( 0.0000000 0.3784620 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3784620 0.1957345), wk = 0.0222222 k( 9) = ( 0.0000000 0.3784620 0.3914691), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5676930 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5676930 0.1957345), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5676930 0.3914691), wk = 0.0111111 k( 13) = ( 0.1666667 0.0896136 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0896136 0.1957345), wk = 0.0222222 k( 15) = ( 0.1666667 0.0896136 0.3914691), wk = 0.0222222 k( 16) = ( 0.1666667 0.2788446 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.2788446 0.1957345), wk = 0.0222222 k( 18) = ( 0.1666667 0.2788446 0.3914691), wk = 0.0222222 k( 19) = ( 0.1666667 0.4680756 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.4680756 0.1957345), wk = 0.0222222 k( 21) = ( 0.1666667 0.4680756 0.3914691), wk = 0.0222222 k( 22) = ( 0.1666667 -0.4780794 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.4780794 0.1957345), wk = 0.0222222 k( 24) = ( 0.1666667 -0.4780794 0.3914691), wk = 0.0222222 k( 25) = ( 0.1666667 -0.2888484 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.2888484 0.1957345), wk = 0.0222222 k( 27) = ( 0.1666667 -0.2888484 0.3914691), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0996174 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0996174 0.1957345), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0996174 0.3914691), wk = 0.0222222 k( 31) = ( 0.3333333 0.1792272 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.1792272 0.1957345), wk = 0.0222222 k( 33) = ( 0.3333333 0.1792272 0.3914691), wk = 0.0222222 k( 34) = ( 0.3333333 0.3684582 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.3684582 0.1957345), wk = 0.0222222 k( 36) = ( 0.3333333 0.3684582 0.3914691), wk = 0.0222222 k( 37) = ( 0.3333333 0.5576892 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.5576892 0.1957345), wk = 0.0222222 k( 39) = ( 0.3333333 0.5576892 0.3914691), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3884658 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3884658 0.1957345), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3884658 0.3914691), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1992348 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1992348 0.1957345), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1992348 0.3914691), wk = 0.0222222 k( 46) = ( 0.3333333 -0.0100038 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.0100038 0.1957345), wk = 0.0222222 k( 48) = ( 0.3333333 -0.0100038 0.3914691), wk = 0.0222222 k( 49) = ( -0.5000000 -0.2688408 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.2688408 0.1957345), wk = 0.0111111 k( 51) = ( -0.5000000 -0.2688408 0.3914691), wk = 0.0111111 k( 52) = ( -0.5000000 -0.0796098 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.0796098 0.1957345), wk = 0.0222222 k( 54) = ( -0.5000000 -0.0796098 0.3914691), wk = 0.0222222 k( 55) = ( -0.5000000 0.1096212 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.1096212 0.1957345), wk = 0.0222222 k( 57) = ( -0.5000000 0.1096212 0.3914691), wk = 0.0222222 k( 58) = ( -0.5000000 -0.8365339 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.8365339 0.1957345), wk = 0.0111111 k( 60) = ( -0.5000000 -0.8365339 0.3914691), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 24437 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 188, 40) NL pseudopotentials 0.39 Mb ( 94, 272) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 681) G-vector shells 0.00 Mb ( 354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 188, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.33 Mb ( 272, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 31.99559, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 20.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 4.9 total cpu time spent up to now is 17.6 secs total energy = -90.92994306 Ry Harris-Foulkes estimate = -90.94060702 Ry estimated scf accuracy < 0.04207541 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.7 total cpu time spent up to now is 22.2 secs total energy = -90.93103599 Ry Harris-Foulkes estimate = -90.93306279 Ry estimated scf accuracy < 0.00462855 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 3.0 total cpu time spent up to now is 28.2 secs total energy = -90.93168038 Ry Harris-Foulkes estimate = -90.93271307 Ry estimated scf accuracy < 0.00201499 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 2.2 total cpu time spent up to now is 33.7 secs total energy = -90.93212695 Ry Harris-Foulkes estimate = -90.93213755 Ry estimated scf accuracy < 0.00002477 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 3.8 total cpu time spent up to now is 40.3 secs total energy = -90.93213822 Ry Harris-Foulkes estimate = -90.93213845 Ry estimated scf accuracy < 0.00000058 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 2.8 total cpu time spent up to now is 46.2 secs total energy = -90.93213838 Ry Harris-Foulkes estimate = -90.93213839 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-11, avg # of iterations = 3.1 total cpu time spent up to now is 51.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3087 PWs) bands (ev): -2.6210 -2.6210 3.4136 3.4136 3.8540 3.8540 5.2602 5.2602 5.8570 5.8570 5.8643 5.8643 5.9717 5.9717 6.0563 6.0563 6.4744 6.4744 10.8252 10.8252 10.9751 10.9751 10.9790 10.9790 11.1259 11.1259 11.2405 11.2405 11.5239 11.5239 11.7914 11.7914 12.3915 12.3915 12.8906 12.8906 13.1700 13.1700 13.4885 13.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1957 ( 3081 PWs) bands (ev): -2.3667 -2.3667 1.4000 1.4000 5.4859 5.4859 6.0990 6.0990 6.1065 6.1065 6.2092 6.2092 6.2862 6.2862 6.3290 6.3290 6.7200 6.7200 9.0814 9.0814 9.6571 9.6571 9.6607 9.6607 9.6872 9.6872 9.8021 9.8021 10.3046 10.3046 13.6336 13.6336 14.5821 14.5822 14.7458 14.7458 14.8625 14.8625 15.2513 15.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3915 ( 3057 PWs) bands (ev): -1.6061 -1.6061 -0.3462 -0.3462 6.1970 6.1970 6.7849 6.7849 6.8059 6.8059 6.9191 6.9191 6.9448 6.9448 7.4146 7.4146 7.5050 7.5050 8.0530 8.0530 8.0981 8.0981 8.1391 8.1391 8.2360 8.2360 8.6060 8.6060 9.5185 9.5185 12.8861 12.8861 16.9223 16.9223 17.5226 17.5226 17.5515 17.5515 17.5749 17.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1892-0.0000 ( 3073 PWs) bands (ev): -2.3836 -2.3836 3.1916 3.1916 3.6560 3.6560 4.0814 4.0814 4.7168 4.7168 4.9866 4.9866 7.2450 7.2450 7.9008 7.9008 8.5911 8.5911 8.9670 8.9670 9.5171 9.5171 10.2919 10.2919 10.4749 10.4749 11.1113 11.1113 11.3725 11.3725 12.9151 12.9151 13.1333 13.1333 14.1463 14.1463 14.4063 14.4063 14.7996 14.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7510 0.7510 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1892 0.1957 ( 3067 PWs) bands (ev): -2.1296 -2.1296 1.6315 1.6315 3.4475 3.4475 4.9565 4.9565 5.2293 5.2293 6.5370 6.5370 7.0622 7.0622 7.4592 7.4592 8.1376 8.1376 8.5636 8.5636 8.8270 8.8270 9.0180 9.0180 10.6956 10.6956 11.5186 11.5186 11.9569 11.9569 12.5094 12.5094 13.6441 13.6441 14.2318 14.2318 15.8321 15.8321 16.3950 16.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1892 0.3915 ( 3059 PWs) bands (ev): -1.3700 -1.3700 -0.1118 -0.1118 4.1802 4.1802 5.3891 5.3891 5.6794 5.6794 5.9591 5.9591 6.8547 6.8547 7.1542 7.1542 8.2568 8.2568 8.8526 8.8526 9.3683 9.3683 9.5856 9.5856 9.7023 9.7023 10.1124 10.1124 10.7956 10.7956 13.0348 13.0348 15.2951 15.2951 16.4973 16.4973 16.7268 16.7268 18.0699 18.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3785-0.0000 ( 3061 PWs) bands (ev): -1.6732 -1.6732 1.1359 1.1359 4.0823 4.0823 4.2348 4.2348 4.3474 4.3474 4.7609 4.7609 7.0332 7.0332 7.4254 7.4254 9.0952 9.0952 9.7134 9.7134 9.8771 9.8771 9.9778 9.9778 10.6333 10.6333 10.6840 10.6840 12.0676 12.0676 13.9412 13.9412 14.5632 14.5632 15.1637 15.1637 15.8689 15.8690 16.2625 16.2628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3785 0.1957 ( 3054 PWs) bands (ev): -1.4203 -1.4203 1.3835 1.3835 2.3288 2.3288 4.3380 4.3380 4.4773 4.4773 5.0686 5.0686 7.1974 7.1974 7.9110 7.9110 8.1106 8.1106 9.4689 9.4689 9.7720 9.7720 10.2018 10.2018 12.2777 12.2777 12.4767 12.4767 12.8137 12.8137 13.1623 13.1623 13.7622 13.7622 14.6312 14.6312 15.5127 15.5127 16.5596 16.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3785 0.3915 ( 3052 PWs) bands (ev): -0.6638 -0.6638 0.5888 0.5888 2.1313 2.1313 3.3621 3.3621 5.0675 5.0675 5.2115 5.2115 6.2710 6.2710 6.4179 6.4179 10.1314 10.1314 10.2689 10.2689 10.8852 10.8852 11.1009 11.1009 11.9424 11.9424 12.8179 12.8179 13.1161 13.1161 13.5534 13.5534 14.1992 14.1992 15.5056 15.5056 15.8072 15.8072 16.3825 16.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0583 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5677 0.0000 ( 3048 PWs) bands (ev): -0.4962 -0.4962 -0.4962 -0.4962 3.9333 3.9333 3.9333 3.9333 5.4662 5.4662 5.4662 5.4662 5.8915 5.8915 5.8915 5.8915 9.5304 9.5304 9.5304 9.5304 10.3748 10.3748 10.3748 10.3748 11.6059 11.6059 11.6059 11.6059 12.4545 12.4545 12.4545 12.4545 15.5214 15.5214 15.5214 15.5214 17.2344 17.2344 17.2345 17.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5677 0.1957 ( 3052 PWs) bands (ev): -0.2451 -0.2451 -0.2451 -0.2451 3.4748 3.4748 3.4748 3.4748 4.1819 4.1819 4.1819 4.1819 7.7465 7.7465 7.7484 7.7484 8.3605 8.3605 8.3632 8.3632 11.6839 11.6839 11.6845 11.6845 12.5754 12.5754 12.5793 12.5793 12.6894 12.6894 12.6927 12.6927 15.2897 15.2897 15.2930 15.2930 15.9507 15.9507 15.9563 15.9563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5677 0.3915 ( 3060 PWs) bands (ev): 0.5055 0.5055 0.5055 0.5055 1.7533 1.7533 1.7534 1.7534 4.9119 4.9119 4.9120 4.9120 6.1205 6.1205 6.1206 6.1206 11.2158 11.2158 11.2184 11.2184 12.2569 12.2569 12.2591 12.2591 13.0767 13.0767 13.0775 13.0775 14.0070 14.0070 14.0106 14.0106 14.7371 14.7371 14.7378 14.7378 15.2272 15.2272 15.2275 15.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0896-0.0000 ( 3073 PWs) bands (ev): -2.3836 -2.3836 3.1916 3.1916 3.6560 3.6560 4.0814 4.0814 4.7168 4.7168 4.9866 4.9866 7.2450 7.2450 7.9008 7.9008 8.5911 8.5911 8.9670 8.9670 9.5171 9.5171 10.2919 10.2919 10.4749 10.4749 11.1113 11.1113 11.3725 11.3725 12.9151 12.9151 13.1333 13.1333 14.1463 14.1463 14.4063 14.4063 14.7996 14.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7510 0.7510 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896 0.1957 ( 3067 PWs) bands (ev): -2.1296 -2.1296 1.6315 1.6315 3.4475 3.4475 4.9565 4.9565 5.2293 5.2293 6.5370 6.5370 7.0622 7.0622 7.4592 7.4592 8.1376 8.1376 8.5636 8.5636 8.8270 8.8270 9.0180 9.0180 10.6956 10.6956 11.5186 11.5186 11.9569 11.9569 12.5094 12.5094 13.6441 13.6441 14.2318 14.2318 15.8321 15.8321 16.3950 16.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0896 0.3915 ( 3059 PWs) bands (ev): -1.3700 -1.3700 -0.1118 -0.1118 4.1802 4.1802 5.3891 5.3891 5.6794 5.6794 5.9591 5.9591 6.8547 6.8547 7.1542 7.1542 8.2568 8.2568 8.8526 8.8526 9.3683 9.3683 9.5856 9.5856 9.7023 9.7023 10.1124 10.1124 10.7956 10.7956 13.0348 13.0348 15.2951 15.2951 16.4973 16.4973 16.7268 16.7268 18.0699 18.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2788-0.0000 ( 3067 PWs) bands (ev): -1.9216 -1.9216 2.1590 2.1590 2.5934 2.5934 4.0997 4.0997 4.5214 4.5214 6.6260 6.6260 7.1469 7.1469 7.9043 7.9043 8.5303 8.5303 8.5716 8.5716 8.5856 8.5856 10.2595 10.2595 10.6868 10.6868 12.3007 12.3007 12.8844 12.8844 12.9606 12.9606 13.0672 13.0672 13.9602 13.9602 16.2784 16.2784 16.5535 16.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2788 0.1957 ( 3049 PWs) bands (ev): -1.6683 -1.6683 2.0741 2.0741 2.4194 2.4194 2.8403 2.8403 6.0530 6.0530 6.4793 6.4793 6.8693 6.8693 6.9862 6.9862 7.3935 7.3935 10.2521 10.2521 10.2695 10.2695 10.6421 10.6421 10.7683 10.7683 11.3079 11.3079 11.4309 11.4309 13.5577 13.5577 14.4581 14.4581 14.7357 14.7357 15.4178 15.4178 15.9242 15.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2788 0.3915 ( 3046 PWs) bands (ev): -0.9107 -0.9107 0.3439 0.3439 3.1493 3.1493 3.5785 3.5785 4.3713 4.3713 4.7990 4.7990 7.5766 7.5766 8.1134 8.1134 8.7540 8.7540 9.2376 9.2376 10.1166 10.1166 11.1053 11.1053 11.4565 11.4565 12.1694 12.1694 12.2657 12.2657 13.1605 13.1605 14.3406 14.3406 15.1847 15.1847 15.6816 15.6816 16.3611 16.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4681-0.0000 ( 3052 PWs) bands (ev): -0.9895 -0.9895 0.4727 0.4727 2.0090 2.0090 4.9979 4.9979 5.4061 5.4061 6.2892 6.2892 6.4102 6.4102 6.8324 6.8324 7.9418 7.9418 8.2315 8.2315 9.2081 9.2081 11.0287 11.0287 12.0996 12.0996 12.4627 12.4627 12.6002 12.6002 13.8734 13.8734 14.6114 14.6114 15.2090 15.2090 16.3025 16.3025 17.3347 17.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4681 0.1957 ( 3049 PWs) bands (ev): -0.7376 -0.7376 0.7223 0.7223 2.2557 2.2557 2.9974 2.9974 4.4209 4.4209 5.9196 5.9196 6.5619 6.5619 7.8440 7.8440 9.2196 9.2196 9.4370 9.4370 9.9434 9.9434 10.8778 10.8778 11.3209 11.3209 12.6445 12.6445 13.0562 13.0562 13.9978 13.9978 14.6572 14.6572 15.5158 15.5158 15.9220 15.9220 16.6210 16.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4681 0.3915 ( 3041 PWs) bands (ev): 0.0157 0.0157 1.2546 1.2546 1.4807 1.4807 2.7091 2.7091 2.9992 2.9992 4.2253 4.2253 7.2790 7.2790 8.4543 8.4543 10.1239 10.1239 10.7525 10.7525 11.1579 11.1579 11.8640 11.8640 12.4182 12.4182 12.9643 12.9643 13.3917 13.3917 13.8214 13.8214 14.5661 14.5661 14.7744 14.7744 15.2949 15.2949 16.1921 16.1921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4781 0.0000 ( 3058 PWs) bands (ev): -0.9334 -0.9334 0.4047 0.4047 2.0574 2.0574 5.0388 5.0388 5.4760 5.4760 6.2428 6.2428 6.3431 6.3431 6.7251 6.7251 7.9622 7.9622 8.3107 8.3107 8.4980 8.4980 11.8718 11.8718 11.9789 11.9789 12.4393 12.4393 13.3791 13.3791 13.9733 13.9733 14.0454 14.0454 15.0030 15.0030 15.3848 15.3848 17.5909 17.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4781 0.1957 ( 3055 PWs) bands (ev): -0.6815 -0.6815 0.6543 0.6543 2.3049 2.3049 3.0507 3.0507 4.3547 4.3547 5.9666 5.9666 6.4795 6.4795 7.9318 7.9318 8.6934 8.6934 9.0813 9.0813 9.9606 9.9606 10.9506 10.9506 11.9733 11.9733 12.5794 12.5794 13.5733 13.5733 14.2242 14.2242 14.6997 14.6997 15.2733 15.2733 15.8684 15.8684 16.7804 16.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4781 0.3915 ( 3065 PWs) bands (ev): 0.0717 0.0717 1.3012 1.3012 1.4221 1.4221 2.6381 2.6381 3.0502 3.0502 4.2739 4.2739 7.1938 7.1938 8.3417 8.3417 9.4739 9.4739 10.4179 10.4179 10.9409 10.9409 12.3027 12.3027 12.8950 12.8950 13.6124 13.6124 13.8313 13.8313 14.3418 14.3418 14.5520 14.5520 14.9988 14.9988 15.6111 15.6111 15.9930 15.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2888 0.0000 ( 3065 PWs) bands (ev): -1.8865 -1.8865 2.2457 2.2457 2.5783 2.5783 4.1268 4.1268 4.5617 4.5617 6.2787 6.2787 6.6478 6.6478 8.0893 8.0893 8.3637 8.3637 8.4847 8.4847 8.8237 8.8237 10.6520 10.6520 11.1686 11.1686 11.7092 11.7092 12.5217 12.5217 12.8292 12.8292 12.9096 12.9096 14.9388 14.9388 16.2943 16.2943 17.0121 17.0121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2888 0.1957 ( 3062 PWs) bands (ev): -1.6333 -1.6333 2.1133 2.1133 2.5000 2.5000 2.8253 2.8253 6.1365 6.1365 6.4306 6.4306 6.5364 6.5364 6.8813 6.8813 7.0696 7.0696 9.7904 9.7904 10.2340 10.2340 10.7925 10.7925 11.2769 11.2769 11.4032 11.4032 11.5958 11.5958 13.9594 13.9594 14.3197 14.3197 15.2739 15.2739 15.5711 15.5711 15.9462 15.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2888 0.3915 ( 3054 PWs) bands (ev): -0.8758 -0.8758 0.3789 0.3789 3.2334 3.2334 3.5628 3.5628 4.4573 4.4573 4.7882 4.7882 7.2024 7.2024 7.5614 7.5614 8.4629 8.4629 8.8361 8.8361 10.1110 10.1110 11.4893 11.4893 12.0616 12.0616 12.4666 12.4666 13.0770 13.0770 13.4471 13.4471 14.4268 14.4268 14.5946 14.5946 16.1701 16.1701 17.0716 17.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0996-0.0000 ( 3076 PWs) bands (ev): -2.3717 -2.3717 3.5597 3.5597 3.6482 3.6482 4.0946 4.0946 4.3330 4.3330 4.7598 4.7598 7.2548 7.2548 7.6049 7.6049 9.3202 9.3202 9.3879 9.3879 9.7280 9.7280 9.9070 9.9070 9.9756 9.9756 10.6303 10.6303 11.7693 11.7693 12.6959 12.6959 12.8348 12.8348 14.0800 14.0800 14.7951 14.7951 15.2267 15.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0996 0.1957 ( 3064 PWs) bands (ev): -2.1178 -2.1178 1.6436 1.6436 3.8052 3.8052 4.5648 4.5648 5.0010 5.0010 6.5442 6.5442 7.4393 7.4393 7.4968 7.4968 7.7407 7.7407 8.3107 8.3107 8.5695 8.5695 9.5553 9.5553 10.9568 10.9568 11.0883 11.0883 12.5141 12.5141 12.7634 12.7634 13.0623 13.0623 14.1932 14.1932 15.8444 15.8444 16.5310 16.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0876 0.0876 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0996 0.3915 ( 3063 PWs) bands (ev): -1.3582 -1.3582 -0.1000 -0.1000 4.5386 4.5386 5.2865 5.2865 5.7190 5.7190 5.7611 5.7611 6.4888 6.4888 6.8828 6.8828 8.2697 8.2697 8.6040 8.6040 9.4312 9.4312 9.6019 9.6019 9.8149 9.8149 10.2596 10.2596 11.4306 11.4306 13.0924 13.0924 15.3036 15.3036 16.0715 16.0715 16.7804 16.7804 18.5300 18.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792-0.0000 ( 3061 PWs) bands (ev): -1.6732 -1.6732 1.1359 1.1359 4.0823 4.0823 4.2348 4.2348 4.3474 4.3474 4.7609 4.7609 7.0332 7.0332 7.4254 7.4254 9.0952 9.0952 9.7134 9.7134 9.8771 9.8771 9.9778 9.9778 10.6333 10.6333 10.6840 10.6840 12.0676 12.0676 13.9412 13.9412 14.5632 14.5632 15.1637 15.1637 15.8689 15.8690 16.2626 16.2627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1792 0.1957 ( 3054 PWs) bands (ev): -1.4203 -1.4203 1.3835 1.3835 2.3288 2.3288 4.3380 4.3380 4.4773 4.4773 5.0686 5.0686 7.1974 7.1974 7.9110 7.9110 8.1106 8.1106 9.4689 9.4689 9.7720 9.7720 10.2018 10.2018 12.2777 12.2777 12.4767 12.4767 12.8137 12.8137 13.1623 13.1623 13.7622 13.7622 14.6312 14.6312 15.5127 15.5127 16.5596 16.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1792 0.3915 ( 3052 PWs) bands (ev): -0.6638 -0.6638 0.5888 0.5888 2.1313 2.1313 3.3621 3.3621 5.0675 5.0675 5.2115 5.2115 6.2710 6.2710 6.4179 6.4179 10.1314 10.1314 10.2689 10.2689 10.8852 10.8852 11.1009 11.1009 11.9424 11.9424 12.8179 12.8179 13.1161 13.1161 13.5534 13.5534 14.1992 14.1992 15.5056 15.5056 15.8072 15.8072 16.3825 16.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0583 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3685-0.0000 ( 3052 PWs) bands (ev): -0.9895 -0.9895 0.4727 0.4727 2.0090 2.0090 4.9979 4.9979 5.4061 5.4061 6.2892 6.2892 6.4102 6.4102 6.8324 6.8324 7.9418 7.9418 8.2315 8.2315 9.2081 9.2081 11.0287 11.0287 12.0996 12.0996 12.4627 12.4627 12.6002 12.6002 13.8734 13.8734 14.6114 14.6114 15.2090 15.2090 16.3025 16.3025 17.3347 17.3354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3685 0.1957 ( 3049 PWs) bands (ev): -0.7376 -0.7376 0.7223 0.7223 2.2557 2.2557 2.9974 2.9974 4.4209 4.4209 5.9196 5.9196 6.5619 6.5619 7.8440 7.8440 9.2196 9.2196 9.4370 9.4370 9.9434 9.9434 10.8778 10.8778 11.3209 11.3209 12.6445 12.6445 13.0562 13.0562 13.9978 13.9978 14.6572 14.6572 15.5158 15.5158 15.9220 15.9220 16.6209 16.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3685 0.3915 ( 3041 PWs) bands (ev): 0.0157 0.0157 1.2546 1.2546 1.4807 1.4807 2.7091 2.7091 2.9992 2.9992 4.2253 4.2253 7.2790 7.2790 8.4543 8.4543 10.1239 10.1239 10.7525 10.7525 11.1579 11.1579 11.8640 11.8640 12.4182 12.4182 12.9643 12.9643 13.3917 13.3917 13.8214 13.8214 14.5661 14.5661 14.7744 14.7744 15.2949 15.2949 16.1921 16.1921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5577-0.0000 ( 3040 PWs) bands (ev): 0.1039 0.1039 0.1592 0.1592 0.5389 0.5389 5.9337 5.9337 6.0956 6.0956 6.4980 6.4980 6.6109 6.6109 6.6146 6.6146 6.7394 6.7394 8.2208 8.2208 8.5906 8.5906 9.1819 9.1819 13.4374 13.4374 14.2080 14.2080 14.4657 14.4657 14.6273 14.6273 15.1620 15.1620 15.3265 15.3265 16.2812 16.2812 16.4708 16.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0313 0.0313 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 = 0.3333 0.5577 0.1957 ( 3065 PWs) bands (ev): 0.3541 0.3541 0.4093 0.4093 0.7890 0.7890 4.0587 4.0587 4.1151 4.1151 4.4954 4.4954 8.4320 8.4320 8.8185 8.8185 8.8586 8.8586 8.9230 8.9230 9.2845 9.2845 9.4047 9.4047 12.1354 12.1354 12.3954 12.3954 13.1030 13.1030 16.0750 16.0750 16.3146 16.3146 16.3566 16.3566 16.7561 16.7562 17.0315 17.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5577 0.3915 ( 3054 PWs) bands (ev): 1.1013 1.1013 1.1561 1.1561 1.5370 1.5370 2.3466 2.3466 2.4012 2.4012 2.7763 2.7763 9.1027 9.1027 9.5265 9.5265 9.8278 9.8278 10.4801 10.4801 10.6551 10.6551 11.0747 11.0747 12.0866 12.0866 12.3807 12.3807 12.5300 12.5300 15.3342 15.3342 15.4049 15.4049 15.6926 15.6926 16.9248 16.9248 17.1965 17.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3885 0.0000 ( 3059 PWs) bands (ev): -0.9101 -0.9101 0.6378 0.6378 1.7606 1.7606 5.0435 5.0435 5.5162 5.5162 5.8395 5.8395 6.6293 6.6293 6.9489 6.9489 7.6422 7.6422 7.9446 7.9446 8.9499 8.9499 11.5494 11.5494 11.5933 11.5933 12.5806 12.5806 12.9493 12.9493 14.6881 14.6881 14.7354 14.7354 14.7967 14.7967 16.0924 16.0924 17.3528 17.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3885 0.1957 ( 3058 PWs) bands (ev): -0.6582 -0.6582 0.8876 0.8876 2.0071 2.0071 3.0748 3.0748 4.5879 4.5879 5.6670 5.6670 6.0789 6.0789 7.9576 7.9576 9.0721 9.0721 9.3685 9.3685 9.4781 9.4781 10.8304 10.8304 12.0518 12.0518 12.7514 12.7514 13.0935 13.0935 14.4950 14.4950 14.9302 14.9302 15.8187 15.8187 16.0152 16.0152 16.3636 16.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3885 0.3915 ( 3055 PWs) bands (ev): 0.0951 0.0951 1.3422 1.3422 1.6346 1.6346 2.7429 2.7429 2.8829 2.8829 3.9780 3.9780 6.7875 6.7875 7.9373 7.9373 9.9304 9.9304 10.9200 10.9200 11.0659 11.0659 12.4518 12.4518 12.6765 12.6765 13.3870 13.3870 13.4636 13.4636 14.3265 14.3265 14.5793 14.5793 15.1606 15.1606 15.7410 15.7410 16.0398 16.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1992-0.0000 ( 3062 PWs) bands (ev): -1.6290 -1.6290 1.3732 1.3732 3.5988 3.5988 4.0407 4.0407 4.3806 4.3806 4.8143 4.8143 7.3168 7.3168 7.6704 7.6704 9.0868 9.0868 9.2273 9.2273 9.3046 9.3046 9.9169 9.9169 10.0497 10.0497 11.1650 11.1650 12.7909 12.7909 14.4349 14.4349 14.8269 14.8269 14.8375 14.8375 15.7805 15.7805 15.8193 15.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1992 0.1957 ( 3068 PWs) bands (ev): -1.3761 -1.3761 1.6219 1.6219 2.3685 2.3685 3.8545 3.8545 4.2832 4.2832 5.3054 5.3054 7.2676 7.2676 7.4593 7.4593 7.8150 7.8150 9.6148 9.6148 10.0058 10.0058 10.0795 10.0795 12.0363 12.0363 12.8114 12.8114 13.0130 13.0130 13.3158 13.3158 13.6432 13.6432 15.1718 15.1718 15.5860 15.5860 16.8764 16.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1992 0.3915 ( 3053 PWs) bands (ev): -0.6197 -0.6197 0.6333 0.6333 2.3658 2.3658 3.5963 3.5963 4.5914 4.5914 5.0060 5.0060 5.8023 5.8023 6.1978 6.1978 10.2683 10.2683 10.3928 10.3928 10.6762 10.6762 11.4500 11.4500 11.6795 11.6795 13.4270 13.4270 13.4944 13.4944 13.8015 13.8015 14.4435 14.4435 15.1954 15.1954 16.1736 16.1736 16.2928 16.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0100-0.0000 ( 3065 PWs) bands (ev): -1.8865 -1.8865 2.2457 2.2457 2.5783 2.5783 4.1268 4.1268 4.5617 4.5617 6.2787 6.2787 6.6478 6.6478 8.0893 8.0893 8.3637 8.3637 8.4847 8.4847 8.8237 8.8237 10.6520 10.6520 11.1686 11.1686 11.7092 11.7092 12.5217 12.5217 12.8292 12.8292 12.9096 12.9096 14.9388 14.9388 16.2943 16.2943 17.0121 17.0121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0100 0.1957 ( 3062 PWs) bands (ev): -1.6333 -1.6333 2.1133 2.1133 2.5000 2.5000 2.8253 2.8253 6.1365 6.1365 6.4306 6.4306 6.5364 6.5364 6.8813 6.8813 7.0696 7.0696 9.7904 9.7904 10.2340 10.2340 10.7925 10.7925 11.2769 11.2769 11.4032 11.4032 11.5958 11.5958 13.9594 13.9594 14.3197 14.3197 15.2739 15.2739 15.5711 15.5711 15.9462 15.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0100 0.3915 ( 3054 PWs) bands (ev): -0.8758 -0.8758 0.3789 0.3789 3.2334 3.2334 3.5628 3.5628 4.4573 4.4573 4.7882 4.7882 7.2024 7.2024 7.5614 7.5614 8.4629 8.4629 8.8361 8.8361 10.1110 10.1110 11.4893 11.4893 12.0616 12.0616 12.4666 12.4666 13.0770 13.0770 13.4471 13.4471 14.4268 14.4268 14.5946 14.5946 16.1701 16.1701 17.0716 17.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2688 0.0000 ( 3048 PWs) bands (ev): -0.4962 -0.4962 -0.4962 -0.4962 3.9333 3.9333 3.9333 3.9333 5.4662 5.4662 5.4662 5.4662 5.8915 5.8915 5.8915 5.8915 9.5304 9.5304 9.5304 9.5304 10.3748 10.3748 10.3748 10.3748 11.6059 11.6059 11.6059 11.6059 12.4545 12.4545 12.4545 12.4545 15.5214 15.5214 15.5214 15.5214 17.2344 17.2344 17.2345 17.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2688 0.1957 ( 3052 PWs) bands (ev): -0.2451 -0.2451 -0.2451 -0.2451 3.4748 3.4748 3.4748 3.4748 4.1819 4.1819 4.1819 4.1819 7.7465 7.7465 7.7484 7.7484 8.3605 8.3605 8.3632 8.3632 11.6839 11.6839 11.6845 11.6845 12.5754 12.5754 12.5793 12.5793 12.6894 12.6894 12.6927 12.6927 15.2897 15.2897 15.2930 15.2930 15.9507 15.9507 15.9563 15.9563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2688 0.3915 ( 3060 PWs) bands (ev): 0.5055 0.5055 0.5055 0.5055 1.7533 1.7533 1.7534 1.7534 4.9119 4.9119 4.9120 4.9120 6.1205 6.1205 6.1206 6.1206 11.2158 11.2158 11.2184 11.2184 12.2569 12.2569 12.2591 12.2591 13.0767 13.0767 13.0775 13.0775 14.0070 14.0070 14.0106 14.0106 14.7371 14.7371 14.7378 14.7378 15.2272 15.2272 15.2275 15.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0796 0.0000 ( 3058 PWs) bands (ev): -0.9334 -0.9334 0.4047 0.4047 2.0574 2.0574 5.0388 5.0388 5.4760 5.4760 6.2428 6.2428 6.3431 6.3431 6.7251 6.7251 7.9622 7.9622 8.3107 8.3107 8.4980 8.4980 11.8718 11.8718 11.9789 11.9789 12.4393 12.4393 13.3791 13.3791 13.9733 13.9733 14.0454 14.0454 15.0030 15.0030 15.3848 15.3848 17.5910 17.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0796 0.1957 ( 3055 PWs) bands (ev): -0.6815 -0.6815 0.6543 0.6543 2.3049 2.3049 3.0507 3.0507 4.3547 4.3547 5.9666 5.9666 6.4795 6.4795 7.9318 7.9318 8.6934 8.6934 9.0813 9.0813 9.9606 9.9606 10.9506 10.9506 11.9733 11.9733 12.5794 12.5794 13.5733 13.5733 14.2242 14.2242 14.6997 14.6997 15.2733 15.2733 15.8684 15.8684 16.7804 16.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0796 0.3915 ( 3065 PWs) bands (ev): 0.0717 0.0717 1.3012 1.3012 1.4221 1.4221 2.6381 2.6381 3.0502 3.0502 4.2739 4.2739 7.1938 7.1938 8.3417 8.3417 9.4739 9.4739 10.4179 10.4179 10.9409 10.9409 12.3027 12.3027 12.8950 12.8950 13.6124 13.6124 13.8313 13.8313 14.3418 14.3418 14.5520 14.5520 14.9988 14.9988 15.6111 15.6111 15.9930 15.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1096 0.0000 ( 3059 PWs) bands (ev): -0.9101 -0.9101 0.6378 0.6378 1.7606 1.7606 5.0435 5.0435 5.5162 5.5162 5.8395 5.8395 6.6293 6.6293 6.9489 6.9489 7.6422 7.6422 7.9446 7.9446 8.9499 8.9499 11.5494 11.5494 11.5933 11.5933 12.5806 12.5806 12.9493 12.9493 14.6881 14.6881 14.7354 14.7354 14.7967 14.7967 16.0924 16.0924 17.3529 17.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1096 0.1957 ( 3058 PWs) bands (ev): -0.6582 -0.6582 0.8876 0.8876 2.0071 2.0071 3.0748 3.0748 4.5879 4.5879 5.6670 5.6670 6.0789 6.0789 7.9576 7.9576 9.0721 9.0721 9.3685 9.3685 9.4781 9.4781 10.8304 10.8304 12.0518 12.0518 12.7514 12.7514 13.0935 13.0935 14.4950 14.4950 14.9302 14.9302 15.8187 15.8187 16.0152 16.0152 16.3636 16.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1096 0.3915 ( 3055 PWs) bands (ev): 0.0951 0.0951 1.3422 1.3422 1.6346 1.6346 2.7429 2.7429 2.8829 2.8829 3.9780 3.9780 6.7875 6.7875 7.9373 7.9373 9.9304 9.9304 10.9200 10.9200 11.0659 11.0659 12.4518 12.4518 12.6765 12.6765 13.3870 13.3870 13.4636 13.4636 14.3265 14.3265 14.5793 14.5793 15.1606 15.1606 15.7410 15.7410 16.0398 16.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.8365 0.0000 ( 3070 PWs) bands (ev): -0.5877 -0.5877 -0.1513 -0.1513 3.3627 3.3627 3.8001 3.8001 5.2925 5.2925 5.9260 5.9260 5.9403 5.9403 6.0979 6.0979 8.9634 8.9634 9.0008 9.0008 9.8376 9.8376 10.6712 10.6712 11.5768 11.5768 12.0959 12.0959 12.5920 12.5920 12.5948 12.5948 16.1089 16.1089 16.6570 16.6570 17.1346 17.1346 17.2127 17.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.8365 0.1957 ( 3040 PWs) bands (ev): -0.3363 -0.3363 0.0997 0.0997 3.3579 3.3579 3.6408 3.6408 3.8222 3.8222 4.0430 4.0430 7.2350 7.2350 7.5588 7.5588 8.2945 8.2945 8.6579 8.6579 11.8034 11.8034 11.8984 11.8984 12.0924 12.0924 12.3079 12.3079 12.7971 12.7971 13.2337 13.2337 15.2957 15.2957 15.9528 15.9528 16.0283 16.0283 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.8365 0.3915 ( 3042 PWs) bands (ev): 0.4154 0.4154 0.8505 0.8505 1.6596 1.6596 2.0949 2.0949 4.3516 4.3516 4.7670 4.7670 5.5680 5.5680 5.9631 5.9631 11.2577 11.2577 11.6519 11.6519 12.4718 12.4718 12.8027 12.8027 13.0545 13.0545 13.1331 13.1331 13.8872 13.8872 13.9126 13.9126 14.5274 14.5274 14.6791 14.6791 14.7970 14.7970 15.3395 15.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.1613 ev ! total energy = -90.93213839 Ry Harris-Foulkes estimate = -90.93213839 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 46.27920122 Ry hartree contribution = 0.19879505 Ry xc contribution = -50.96124925 Ry ewald contribution = -86.44881595 Ry smearing contrib. (-TS) = -0.00006945 Ry convergence has been achieved in 7 iterations Writing output data file Si.save init_run : 2.31s CPU 2.38s WALL ( 1 calls) electrons : 47.54s CPU 48.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.19s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 38.97s CPU 39.64s WALL ( 8 calls) sum_band : 7.98s CPU 8.03s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.63s CPU 0.63s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 1020 calls) cegterg : 35.71s CPU 36.21s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.92s CPU 3.92s WALL ( 480 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 24.04s CPU 24.56s WALL ( 2060 calls) s_psi : 3.04s CPU 3.03s WALL ( 2060 calls) g_psi : 0.04s CPU 0.04s WALL ( 1520 calls) cdiaghg : 8.18s CPU 8.23s WALL ( 1940 calls) cegterg:over : 0.81s CPU 0.79s WALL ( 1520 calls) cegterg:upda : 0.63s CPU 0.67s WALL ( 1520 calls) cegterg:last : 0.23s CPU 0.23s WALL ( 483 calls) cdiaghg:chol : 0.50s CPU 0.49s WALL ( 1940 calls) cdiaghg:inve : 0.25s CPU 0.23s WALL ( 1940 calls) cdiaghg:para : 0.49s CPU 0.49s WALL ( 3880 calls) Called by h_psi: h_psi:vloc : 18.14s CPU 18.59s WALL ( 2060 calls) h_psi:vnl : 5.85s CPU 5.93s WALL ( 2060 calls) add_vuspsi : 3.31s CPU 3.35s WALL ( 2060 calls) General routines calbec : 3.30s CPU 3.31s WALL ( 2540 calls) fft : 0.03s CPU 0.02s WALL ( 154 calls) fftw : 20.06s CPU 20.53s WALL ( 266520 calls) Parallel routines fft_scatter : 7.34s CPU 7.54s WALL ( 266674 calls) PWSCF : 52.44s CPU 55.27s WALL This run was terminated on: 21:15:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=