Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 21 11 3 2313 909 143 Max 22 12 4 2333 936 170 Sum 757 421 121 83673 33181 5539 bravais-lattice index = 14 lattice parameter (alat) = 5.8222 a.u. unit-cell volume = 839.0738 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.822246 celldm(2)= 1.000000 celldm(3)= 4.909056 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.909056 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.203705 ) 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4545278 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4545278 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4545278 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4545278 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4545278 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4545278 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.0679017), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.0679017), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.0679017), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.0679017), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.0679017), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.0679017), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.0679017), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.0679017), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.0679017), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.0679017), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.0679017), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.0679017), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.0679017), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.0679017), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.0679017), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.0679017), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 83673 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 33181 G-vectors FFT dimensions: ( 25, 25, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 242, 58) NL pseudopotentials 0.53 Mb ( 121, 288) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2331) G-vector shells 0.01 Mb ( 1128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 242, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.51 Mb ( 288, 2, 58) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99644, renormalised to 48.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 11.6 secs total energy = -142.36321410 Ry Harris-Foulkes estimate = -144.06607891 Ry estimated scf accuracy < 2.58016065 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 2.2 total cpu time spent up to now is 17.6 secs total energy = -143.06995857 Ry Harris-Foulkes estimate = -143.60280942 Ry estimated scf accuracy < 1.01539915 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.4 secs total energy = -143.26197388 Ry Harris-Foulkes estimate = -143.26359022 Ry estimated scf accuracy < 0.00782337 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 6.2 total cpu time spent up to now is 33.7 secs total energy = -143.26395854 Ry Harris-Foulkes estimate = -143.26888150 Ry estimated scf accuracy < 0.01266842 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 3.5 total cpu time spent up to now is 40.2 secs total energy = -143.26573593 Ry Harris-Foulkes estimate = -143.26602621 Ry estimated scf accuracy < 0.00047911 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-07, avg # of iterations = 3.2 total cpu time spent up to now is 47.1 secs total energy = -143.26590032 Ry Harris-Foulkes estimate = -143.26593785 Ry estimated scf accuracy < 0.00009079 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.4 secs total energy = -143.26590770 Ry Harris-Foulkes estimate = -143.26591149 Ry estimated scf accuracy < 0.00000747 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 2.6 total cpu time spent up to now is 58.6 secs total energy = -143.26590984 Ry Harris-Foulkes estimate = -143.26590991 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 2.8 total cpu time spent up to now is 64.6 secs total energy = -143.26590988 Ry Harris-Foulkes estimate = -143.26590993 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4141 PWs) bands (ev): -5.9528 -5.9528 -5.4466 -5.4466 -5.3821 -5.3821 -3.9223 -3.9223 -3.8596 -3.8596 -2.3947 -2.3947 0.9115 0.9115 3.2472 3.2472 3.2926 3.2926 7.0538 7.0538 7.1012 7.1012 8.3335 8.3335 8.3494 8.3494 8.5137 8.5137 8.5286 8.5286 8.6383 8.6383 8.6530 8.6530 9.0862 9.0862 9.0980 9.0980 9.1988 9.1988 9.2103 9.2103 9.4551 9.4551 9.4885 9.4885 9.4965 9.4965 14.6684 14.6684 14.8403 14.8403 15.2410 15.2410 15.7529 15.7529 15.7872 15.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0679 ( 4116 PWs) bands (ev): -5.8926 -5.8926 -5.7132 -5.7132 -5.0030 -5.0030 -4.4906 -4.4906 -3.2461 -3.2461 -2.6626 -2.6626 1.2772 1.2772 2.1514 2.1514 4.5100 4.5100 5.8016 5.8016 8.2382 8.2382 8.3598 8.3598 8.3756 8.3756 8.4349 8.4349 8.4502 8.4502 8.7555 8.7555 8.7694 8.7694 8.9387 8.9387 8.9515 8.9515 9.1142 9.1142 9.3251 9.3251 9.3357 9.3357 9.4438 9.4438 9.4533 9.4533 14.6994 14.6994 14.7801 14.7801 15.3612 15.3612 15.5970 15.5970 15.9881 15.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 4125 PWs) bands (ev): -5.8094 -5.8094 -5.3053 -5.3052 -5.2405 -5.2404 -3.7886 -3.7878 -3.7254 -3.7247 -2.2750 -2.2730 1.0422 1.0434 3.3395 3.3401 3.3854 3.3860 6.9914 6.9950 7.0352 7.0390 7.5463 7.5491 7.8231 7.8272 7.9396 7.9434 8.0649 8.0650 8.3026 8.3026 8.4048 8.4048 8.5687 8.5740 8.6767 8.6818 8.9692 8.9727 8.9761 8.9762 9.0755 9.0757 9.3636 9.3668 9.4324 9.4325 14.9721 14.9729 15.1851 15.1852 15.3837 15.3852 15.8571 15.8611 15.9907 16.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0679 ( 4121 PWs) bands (ev): -5.7495 -5.7495 -5.5707 -5.5707 -4.8632 -4.8630 -4.3533 -4.3528 -3.1167 -3.1156 -2.5392 -2.5376 1.4022 1.4030 2.2633 2.2634 4.5735 4.5749 5.8189 5.8213 7.5784 7.5813 7.6837 7.6869 7.9648 7.9666 8.0973 8.0973 8.1914 8.1915 8.2183 8.2201 8.3336 8.3372 8.5618 8.5618 8.7846 8.7852 8.7925 8.7926 8.9167 8.9214 9.1854 9.1869 9.2383 9.2384 9.3804 9.3805 15.0072 15.0079 15.1017 15.1021 15.4987 15.4996 15.7092 15.7094 16.0085 16.0086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 4111 PWs) bands (ev): -5.3837 -5.3836 -4.8863 -4.8860 -4.8206 -4.8204 -3.3942 -3.3928 -3.3297 -3.3283 -1.9277 -1.9237 1.4209 1.4231 3.5537 3.5555 3.5987 3.6007 5.8852 5.8893 6.0606 6.0612 6.1767 6.1767 6.7359 6.7386 6.8271 6.8285 7.4990 7.4990 7.5031 7.5083 7.7770 7.7807 7.8045 7.8046 7.8882 7.8882 8.0513 8.0579 8.6359 8.6360 8.7217 8.7218 9.0933 9.0974 9.2046 9.2047 14.0166 14.0191 14.3762 14.3788 14.5361 14.5424 15.2156 15.2166 15.7479 15.7611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0679 ( 4114 PWs) bands (ev): -5.3244 -5.3244 -5.1477 -5.1476 -4.4492 -4.4487 -3.9472 -3.9463 -2.7372 -2.7350 -2.1795 -2.1763 1.7585 1.7598 2.5655 2.5657 4.6291 4.6329 5.5342 5.5383 5.9843 5.9889 6.2433 6.2476 6.5559 6.5592 7.0412 7.0461 7.3202 7.3239 7.5385 7.5386 7.6536 7.6541 7.6778 7.6831 8.0970 8.0970 8.3798 8.3799 8.4839 8.4848 8.9344 8.9367 8.9487 8.9491 9.1359 9.1359 14.0763 14.0785 14.2289 14.2300 14.7291 14.7326 15.0477 15.0519 15.8646 15.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 4115 PWs) bands (ev): -4.6911 -4.6908 -4.2080 -4.2078 -4.1404 -4.1402 -2.7708 -2.7687 -2.7038 -2.7017 -1.4118 -1.4060 1.9606 1.9627 3.3427 3.3454 3.4569 3.4597 4.3555 4.3608 4.5604 4.5620 4.6733 4.6743 5.5819 5.5892 5.7193 5.7263 6.0774 6.0819 6.9356 6.9356 7.2793 7.2794 7.3563 7.3564 7.5074 7.5110 7.8220 7.8243 8.2164 8.2164 8.2964 8.2964 8.6803 8.6835 8.8732 8.8733 12.9086 12.9102 13.0828 13.0850 13.6819 13.6874 14.2975 14.2988 15.0953 15.1021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.0679 ( 4136 PWs) bands (ev): -4.6332 -4.6330 -4.4608 -4.4608 -3.7818 -3.7812 -3.2974 -3.2961 -2.1483 -2.1450 -1.6361 -1.6312 2.2241 2.2250 2.8129 2.8145 3.7903 3.7914 4.1202 4.1210 4.5738 4.5790 5.0302 5.0359 5.2553 5.2561 5.8191 5.8218 6.3531 6.3605 6.9790 6.9790 7.0413 7.0456 7.1068 7.1070 7.5958 7.5958 7.9157 7.9157 8.1878 8.1910 8.5468 8.5501 8.5688 8.5691 8.7910 8.7911 12.9544 12.9553 13.0491 13.0496 13.8426 13.8472 14.1953 14.1988 15.1540 15.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 4140 PWs) bands (ev): -3.7725 -3.7718 -3.3232 -3.3232 -3.2507 -3.2507 -2.0222 -2.0196 -1.9549 -1.9521 -0.9375 -0.9306 1.9810 1.9818 2.1080 2.1082 2.4324 2.4335 3.1411 3.1421 3.3203 3.3207 3.8098 3.8178 4.5269 4.5317 5.4884 5.4924 5.7263 5.7329 6.5117 6.5117 6.8748 6.8751 6.9493 6.9493 6.9663 6.9730 7.6854 7.6866 7.8691 7.8691 7.9469 7.9470 8.2883 8.2903 8.5775 8.5775 12.0489 12.0497 12.1583 12.1591 13.0786 13.0825 13.6586 13.6595 14.5587 14.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0679 ( 4133 PWs) bands (ev): -3.7179 -3.7173 -3.5559 -3.5555 -2.9232 -2.9226 -2.4831 -2.4816 -1.4940 -1.4897 -1.0974 -1.0914 2.0160 2.0168 2.1203 2.1208 2.4591 2.4594 2.7867 2.7872 3.6969 3.7001 4.1429 4.1496 4.2772 4.2808 4.8331 4.8400 6.3753 6.3772 6.5572 6.5572 6.6910 6.6911 6.8884 6.8909 7.2047 7.2047 7.5442 7.5443 7.7609 7.7635 8.1002 8.1024 8.2445 8.2445 8.4872 8.4872 12.0771 12.0778 12.1552 12.1552 13.2069 13.2104 13.5238 13.5257 14.5092 14.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 4144 PWs) bands (ev): -2.7744 -2.7730 -2.4548 -2.4547 -2.3455 -2.3451 -1.5708 -1.5685 -1.5018 -1.4995 -0.9432 -0.9399 1.1294 1.1304 1.3612 1.3622 1.8935 1.8937 1.9482 1.9483 2.4239 2.4245 3.2193 3.2229 4.4651 4.4745 5.4001 5.4070 6.2771 6.2809 6.2889 6.2890 6.5600 6.5602 6.6597 6.6597 6.7330 6.7330 7.3380 7.3404 7.6783 7.6784 7.7553 7.7553 7.9149 7.9166 8.4096 8.4096 11.5702 11.5704 11.7526 11.7531 12.7636 12.7649 13.4110 13.4114 14.1370 14.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0679 ( 4147 PWs) bands (ev): -2.7317 -2.7305 -2.6078 -2.6070 -2.1347 -2.1341 -1.8431 -1.8416 -1.2494 -1.2465 -1.0303 -1.0271 1.1757 1.1764 1.3314 1.3319 1.7860 1.7866 2.0559 2.0560 2.5317 2.5324 2.9820 2.9843 4.7756 4.7834 5.3263 5.3284 6.0934 6.0965 6.3343 6.3343 6.4427 6.4471 6.4710 6.4714 6.9950 6.9950 7.3430 7.3430 7.5853 7.5857 7.8836 7.8841 8.0640 8.0640 8.3157 8.3157 11.5783 11.5787 11.6860 11.6861 12.8762 12.8775 13.1368 13.1373 14.2069 14.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.0000 ( 4098 PWs) bands (ev): -5.5248 -5.5248 -5.0251 -5.0248 -4.9597 -4.9595 -3.5242 -3.5230 -3.4602 -3.4589 -2.0409 -2.0375 1.2977 1.2997 3.4975 3.4988 3.5436 3.5450 6.5436 6.5467 6.6099 6.6148 6.6960 6.7002 6.7544 6.7596 6.9751 6.9795 7.5938 7.5947 7.7462 7.7477 7.8109 7.8148 7.9650 7.9684 8.1619 8.1657 8.4580 8.4596 8.4735 8.4798 8.8836 8.8842 9.0190 9.0193 9.2634 9.2655 15.0125 15.0159 15.1046 15.1064 15.2436 15.2459 15.4416 15.4418 15.5431 15.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.0679 ( 4121 PWs) bands (ev): -5.4653 -5.4653 -5.2879 -5.2878 -4.5862 -4.5858 -4.0814 -4.0806 -2.8619 -2.8600 -2.2972 -2.2943 1.6439 1.6451 2.4725 2.4725 4.6478 4.6508 5.7398 5.7444 6.5918 6.5960 6.6782 6.6829 7.0967 7.1016 7.2137 7.2146 7.3954 7.3990 7.5631 7.5638 7.8854 7.8871 7.9972 7.9997 8.3016 8.3021 8.5402 8.5414 8.6328 8.6368 8.7741 8.7764 9.0157 9.0169 9.1567 9.1577 15.0362 15.0395 15.0843 15.0871 15.2753 15.2764 15.3754 15.3758 15.6165 15.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.0000 ( 4123 PWs) bands (ev): -4.9649 -4.9648 -4.4755 -4.4752 -4.4088 -4.4085 -3.0133 -3.0114 -2.9473 -2.9454 -1.6047 -1.5995 1.7697 1.7722 3.6091 3.6121 3.6503 3.6535 5.0598 5.0653 5.2345 5.2359 5.4033 5.4042 5.8345 5.8396 5.9999 6.0042 6.4280 6.4309 6.9871 6.9884 7.2280 7.2291 7.4019 7.4037 7.6392 7.6419 7.8885 7.8941 7.9286 7.9325 8.2983 8.3054 8.6186 8.6193 8.9750 8.9773 13.9835 13.9861 14.1185 14.1215 14.5677 14.5733 14.9080 14.9091 15.4766 15.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.0679 ( 4115 PWs) bands (ev): -4.9064 -4.9063 -4.7321 -4.7321 -4.0444 -4.0437 -3.5519 -3.5508 -2.3748 -2.3718 -1.8416 -1.8373 2.0735 2.0749 2.7890 2.7899 4.3712 4.3752 4.8805 4.8819 5.1740 5.1794 5.4817 5.4872 5.8093 5.8113 6.2326 6.2354 6.3967 6.4015 6.8900 6.8920 7.1032 7.1074 7.2768 7.2806 7.6368 7.6400 7.7862 7.7889 8.1148 8.1181 8.3970 8.3997 8.6713 8.6740 8.9075 8.9095 14.0195 14.0217 14.0926 14.0945 14.6766 14.6814 14.8740 14.8766 15.4888 15.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.0000 ( 4143 PWs) bands (ev): -4.1552 -4.1547 -3.6879 -3.6877 -3.6181 -3.6180 -2.3132 -2.3107 -2.2448 -2.2422 -1.0809 -1.0741 2.2186 2.2199 2.7751 2.7759 2.9925 2.9933 3.7530 3.7568 4.0076 4.0085 4.0627 4.0664 5.1092 5.1132 5.4283 5.4351 5.6142 5.6205 6.2483 6.2502 6.4882 6.4889 6.7443 6.7475 7.1724 7.1755 7.3754 7.3797 7.6662 7.6725 8.0856 8.0941 8.2506 8.2516 8.5218 8.5233 12.9119 12.9143 13.0938 13.0965 13.9406 13.9454 14.3022 14.3027 15.0888 15.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.0679 ( 4126 PWs) bands (ev): -4.0988 -4.0984 -3.9313 -3.9311 -3.2738 -3.2731 -2.8095 -2.8081 -1.7326 -1.7286 -1.2741 -1.2683 2.3584 2.3589 2.6231 2.6240 3.1209 3.1212 3.4553 3.4557 4.1194 4.1264 4.5059 4.5091 4.7159 4.7216 4.9784 4.9823 6.2161 6.2198 6.3592 6.3616 6.4595 6.4649 6.7821 6.7838 7.0195 7.0219 7.3318 7.3382 7.6482 7.6506 8.0089 8.0108 8.3207 8.3250 8.4924 8.4950 12.9809 12.9835 13.0741 13.0768 14.0190 14.0234 14.2243 14.2268 15.0621 15.0646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.0000 ( 4144 PWs) bands (ev): -3.1678 -3.1667 -2.7619 -2.7617 -2.6821 -2.6819 -1.6324 -1.6296 -1.5755 -1.5725 -0.8335 -0.8275 1.5459 1.5470 1.7240 1.7247 2.1958 2.1967 2.5627 2.5629 2.7422 2.7427 3.8069 3.8115 4.1101 4.1188 5.5877 5.5918 5.7865 5.7924 5.9572 5.9645 6.1442 6.1449 6.3413 6.3488 6.5723 6.5750 7.0116 7.0142 7.4049 7.4108 7.8800 7.8876 7.9863 7.9890 8.0738 8.0762 12.1512 12.1528 12.4996 12.5025 13.5562 13.5601 13.8848 13.8851 14.6359 14.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.0679 ( 4140 PWs) bands (ev): -3.1173 -3.1163 -2.9683 -2.9676 -2.3952 -2.3947 -2.0133 -2.0117 -1.2222 -1.2178 -0.9404 -0.9349 1.6246 1.6258 1.7538 1.7548 2.0954 2.0961 2.2864 2.2867 3.1233 3.1248 3.5905 3.5935 4.4284 4.4364 5.1037 5.1098 5.8232 5.8259 5.9595 5.9621 6.1597 6.1638 6.4845 6.4877 6.7673 6.7760 7.0653 7.0689 7.3789 7.3808 7.6574 7.6593 8.0073 8.0124 8.1268 8.1298 12.2339 12.2359 12.4116 12.4140 13.5997 13.6031 13.7530 13.7546 14.6639 14.6656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774-0.0000 ( 4138 PWs) bands (ev): -2.4020 -2.4015 -2.2319 -2.2317 -2.0567 -2.0563 -1.5337 -1.5332 -1.4358 -1.4352 -0.9731 -0.9717 1.1555 1.1561 1.4368 1.4373 1.7309 1.7309 1.8056 1.8057 2.6053 2.6062 2.8912 2.8918 4.8602 4.8643 5.1019 5.1044 5.6545 5.6609 6.0079 6.0130 6.1241 6.1323 6.3360 6.3411 6.6285 6.6377 6.7274 6.7334 7.4063 7.4131 7.7160 7.7252 7.7442 7.7457 7.8759 7.8766 11.9043 11.9058 12.3000 12.3029 13.4278 13.4308 13.7528 13.7534 14.4631 14.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.0679 ( 4139 PWs) bands (ev): -2.3754 -2.3749 -2.3014 -2.3011 -1.9424 -1.9423 -1.7352 -1.7350 -1.2327 -1.2318 -1.0443 -1.0431 1.1433 1.1437 1.2553 1.2557 1.9316 1.9320 2.0751 2.0757 2.4455 2.4459 2.6643 2.6647 5.1010 5.1054 5.2824 5.2861 5.7182 5.7259 5.8101 5.8106 5.9507 5.9568 6.1360 6.1366 6.6188 6.6293 6.9522 6.9568 7.2387 7.2390 7.5827 7.5851 7.9470 7.9532 7.9916 7.9944 11.9726 11.9740 12.1715 12.1737 13.4585 13.4610 13.5812 13.5820 14.6045 14.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.0000 ( 4120 PWs) bands (ev): -4.2855 -4.2851 -3.8131 -3.8130 -3.7441 -3.7439 -2.4180 -2.4156 -2.3496 -2.3472 -1.1433 -1.1366 2.2297 2.2319 3.2130 3.2151 3.3270 3.3296 4.2145 4.2195 4.2852 4.2861 4.4868 4.4872 5.0962 5.0994 5.2786 5.2841 5.5197 5.5214 6.1603 6.1683 6.3550 6.3578 6.5026 6.5034 6.6772 6.6787 7.4083 7.4098 7.4861 7.4877 7.6727 7.6742 8.1634 8.1683 8.6180 8.6200 14.1379 14.1396 14.1568 14.1595 14.2966 14.2973 14.5088 14.5094 14.8024 14.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.0679 ( 4126 PWs) bands (ev): -4.2287 -4.2283 -4.0597 -4.0595 -3.3951 -3.3945 -2.9242 -2.9229 -1.8231 -1.8193 -1.3467 -1.3411 2.4259 2.4267 2.8454 2.8468 3.6382 3.6402 3.9740 3.9749 4.3832 4.3896 4.7298 4.7362 4.7555 4.7559 5.0737 5.0754 5.8684 5.8692 6.0971 6.0980 6.3649 6.3694 6.7306 6.7319 6.9201 6.9231 7.2051 7.2059 7.3440 7.3440 7.3671 7.3698 8.4089 8.4096 8.5893 8.5905 14.0565 14.0586 14.0664 14.0680 14.4283 14.4291 14.5136 14.5144 15.0954 15.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.0000 ( 4140 PWs) bands (ev): -3.3884 -3.3875 -2.9553 -2.9551 -2.8813 -2.8811 -1.7231 -1.7202 -1.6563 -1.6533 -0.7701 -0.7629 2.2216 2.2222 2.3124 2.3130 2.5483 2.5489 3.1053 3.1059 3.2945 3.2957 3.9514 3.9584 4.1569 4.1601 4.9486 4.9528 5.3335 5.3361 5.5556 5.5617 5.6609 5.6649 6.0007 6.0073 6.1575 6.1618 6.4568 6.4577 7.0175 7.0214 7.3777 7.3822 8.0649 8.0681 8.0845 8.0868 13.0836 13.0855 13.6356 13.6375 14.2401 14.2429 14.3686 14.3698 14.6753 14.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.0679 ( 4142 PWs) bands (ev): -3.3354 -3.3346 -3.1784 -3.1778 -2.5687 -2.5681 -2.1508 -2.1493 -1.2430 -1.2383 -0.9017 -0.8953 2.2363 2.2372 2.3105 2.3113 2.5907 2.5909 2.8337 2.8344 3.5946 3.5961 3.9099 3.9123 4.3165 4.3230 4.8826 4.8865 5.1269 5.1330 5.2990 5.3050 5.7264 5.7303 5.9785 5.9817 6.3942 6.3971 6.7622 6.7655 6.8596 6.8634 7.3229 7.3271 8.0294 8.0309 8.0766 8.0779 13.1796 13.1810 13.4430 13.4440 14.1862 14.1877 14.2462 14.2475 15.1686 15.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249-0.0000 ( 4152 PWs) bands (ev): -2.4154 -2.4136 -2.1137 -2.1133 -2.0151 -2.0143 -1.3250 -1.3224 -1.2878 -1.2854 -0.8611 -0.8569 1.5023 1.5035 1.7079 1.7089 2.1534 2.1537 2.2617 2.2622 2.5324 2.5331 3.2381 3.2402 4.3311 4.3372 4.5447 4.5487 5.0522 5.0556 5.1385 5.1396 5.5131 5.5163 5.7317 5.7349 5.9471 5.9556 6.5415 6.5467 6.9192 6.9237 7.1588 7.1603 7.5891 7.5928 7.7988 7.8031 12.4933 12.4941 13.1501 13.1521 14.0209 14.0218 14.4500 14.4527 14.8818 14.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.0679 ( 4148 PWs) bands (ev): -2.3749 -2.3733 -2.2578 -2.2566 -1.8216 -1.8209 -1.5632 -1.5616 -1.0818 -1.0785 -0.9214 -0.9175 1.5410 1.5421 1.6725 1.6739 2.0846 2.0852 2.3108 2.3118 2.6622 2.6632 3.0476 3.0493 4.4948 4.4994 4.5982 4.6004 4.9288 4.9326 5.1035 5.1065 5.3985 5.4018 5.8544 5.8574 6.1321 6.1330 6.4358 6.4397 6.8129 6.8185 7.0852 7.0912 7.6668 7.6691 7.8390 7.8402 12.6786 12.6790 13.0234 13.0241 13.9319 13.9327 14.1194 14.1207 15.2530 15.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724-0.0000 ( 4152 PWs) bands (ev): -2.4679 -2.4662 -2.1173 -2.1166 -2.0363 -2.0355 -1.2293 -1.2263 -1.1872 -1.1842 -0.7817 -0.7759 1.9574 1.9583 2.1713 2.1720 2.2961 2.2961 2.3591 2.3592 2.7641 2.7647 3.2125 3.2125 3.9219 3.9234 4.1355 4.1373 4.5429 4.5446 4.8182 4.8182 5.1133 5.1239 5.6562 5.6568 5.6616 5.6642 6.2901 6.2902 6.7782 6.7826 6.9758 6.9809 7.5271 7.5276 7.8735 7.8740 12.8960 12.8965 13.4837 13.4851 13.6855 13.6871 14.2832 14.2850 15.0138 15.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.0679 ( 4153 PWs) bands (ev): -2.4230 -2.4213 -2.2916 -2.2903 -1.8012 -1.8010 -1.5003 -1.4989 -0.9737 -0.9693 -0.8295 -0.8240 2.0302 2.0307 2.1735 2.1737 2.2154 2.2163 2.3465 2.3473 2.8319 2.8325 3.0697 3.0699 4.0019 4.0029 4.1834 4.1836 4.6741 4.6788 4.7221 4.7226 5.3304 5.3321 5.3413 5.3435 5.6247 5.6282 6.1029 6.1071 7.0797 7.0814 7.1573 7.1602 7.4883 7.4898 7.6719 7.6720 13.0373 13.0374 13.5257 13.5259 13.6840 13.6849 13.8871 13.8876 15.4535 15.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774-0.0000 ( 4150 PWs) bands (ev): -1.7200 -1.7180 -1.6101 -1.6092 -1.4806 -1.4792 -1.2247 -1.2236 -1.1843 -1.1826 -1.0526 -1.0493 1.8414 1.8427 1.9399 1.9407 2.2045 2.2046 2.2451 2.2453 2.5717 2.5721 2.9655 2.9661 3.5719 3.5732 3.6655 3.6700 4.1795 4.1821 4.6335 4.6342 4.9348 4.9371 5.4720 5.4757 5.8549 5.8588 5.9504 5.9576 6.7795 6.7883 7.1826 7.1846 7.2853 7.2871 7.6072 7.6081 12.7426 12.7435 13.2540 13.2549 13.3723 13.3736 14.5132 14.5136 15.5759 15.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.0679 ( 4169 PWs) bands (ev): -1.7012 -1.6994 -1.6516 -1.6502 -1.4202 -1.4196 -1.3146 -1.3142 -1.1163 -1.1138 -1.0673 -1.0642 1.8447 1.8455 1.8814 1.8819 2.2742 2.2742 2.3004 2.3006 2.5671 2.5676 2.7923 2.7929 3.7160 3.7166 3.7644 3.7674 4.2716 4.2727 4.4204 4.4219 4.8618 4.8629 5.1938 5.1950 6.1352 6.1379 6.2021 6.2069 6.8446 6.8447 7.0357 7.0393 7.2357 7.2384 7.5156 7.5173 12.9686 12.9693 13.3139 13.3145 13.4936 13.4938 14.0754 14.0758 15.1401 15.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 10.5319 ev ! total energy = -143.26590989 Ry Harris-Foulkes estimate = -143.26590990 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 33.95065045 Ry hartree contribution = 14.08489030 Ry xc contribution = -65.83801469 Ry ewald contribution = -125.46343595 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SiC.save init_run : 5.26s CPU 2.80s WALL ( 1 calls) electrons : 125.21s CPU 65.90s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 2.32s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 103.86s CPU 54.56s WALL ( 10 calls) sum_band : 17.34s CPU 9.14s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.10s CPU 0.05s WALL ( 11 calls) newd : 3.77s CPU 2.05s WALL ( 11 calls) mix_rho : 0.08s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.21s WALL ( 672 calls) cegterg : 98.25s CPU 51.66s WALL ( 320 calls) Called by sum_band: sum_band:bec : 7.60s CPU 3.83s WALL ( 320 calls) addusdens : 0.80s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 52.76s CPU 28.33s WALL ( 1318 calls) s_psi : 10.06s CPU 5.14s WALL ( 1318 calls) g_psi : 0.11s CPU 0.06s WALL ( 966 calls) cdiaghg : 28.57s CPU 14.70s WALL ( 1286 calls) cegterg:over : 4.18s CPU 2.11s WALL ( 966 calls) cegterg:upda : 2.75s CPU 1.45s WALL ( 966 calls) cegterg:last : 1.03s CPU 0.55s WALL ( 329 calls) cdiaghg:chol : 1.50s CPU 0.83s WALL ( 1286 calls) cdiaghg:inve : 1.03s CPU 0.52s WALL ( 1286 calls) cdiaghg:para : 1.69s CPU 0.88s WALL ( 2572 calls) Called by h_psi: h_psi:vloc : 33.71s CPU 18.56s WALL ( 1318 calls) h_psi:vnl : 18.95s CPU 9.70s WALL ( 1318 calls) add_vuspsi : 11.42s CPU 5.82s WALL ( 1318 calls) General routines calbec : 9.92s CPU 5.13s WALL ( 1638 calls) fft : 0.31s CPU 0.15s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 35.67s CPU 19.77s WALL ( 263648 calls) interpolate : 0.10s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 21.62s CPU 11.68s WALL ( 264057 calls) PWSCF : 2m13.54s CPU 1m13.00s WALL This run was terminated on: 15:42:28 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=