Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56:10 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 41 24 7 785 344 59 Max 42 25 8 790 353 62 Sum 1489 877 277 28317 12521 2185 bravais-lattice index = 14 lattice parameter (alat) = 7.6421 a.u. unit-cell volume = 289.0376 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.642052 celldm(2)= 1.000000 celldm(3)= 0.647626 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.647626 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.544101 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1715668), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3431335), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5147003), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.6862670), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1715668), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.3431335), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.5147003), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.6862670), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1715668), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.3431335), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.5147003), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.6862670), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1715668), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.3431335), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.5147003), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.6862670), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0061728 k( 22) = ( 0.1666667 0.1666667 0.1715668), wk = 0.0123457 k( 23) = ( 0.1666667 0.1666667 0.3431335), wk = 0.0123457 k( 24) = ( 0.1666667 0.1666667 0.5147003), wk = 0.0123457 k( 25) = ( 0.1666667 0.1666667 0.6862670), wk = 0.0123457 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0123457 k( 27) = ( 0.1666667 0.3333333 0.1715668), wk = 0.0246914 k( 28) = ( 0.1666667 0.3333333 0.3431335), wk = 0.0246914 k( 29) = ( 0.1666667 0.3333333 0.5147003), wk = 0.0246914 k( 30) = ( 0.1666667 0.3333333 0.6862670), wk = 0.0246914 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1715668), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.3431335), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.5147003), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.6862670), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 37) = ( 0.3333333 0.3333333 0.1715668), wk = 0.0123457 k( 38) = ( 0.3333333 0.3333333 0.3431335), wk = 0.0123457 k( 39) = ( 0.3333333 0.3333333 0.5147003), wk = 0.0123457 k( 40) = ( 0.3333333 0.3333333 0.6862670), wk = 0.0123457 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1715668), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.3431335), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.5147003), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.6862670), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1715668), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.3431335), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.5147003), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.6862670), wk = 0.0061728 k( 51) = ( -0.1666667 0.1666667 -0.0000000), wk = 0.0061728 k( 52) = ( -0.1666667 0.1666667 -0.1715668), wk = 0.0123457 k( 53) = ( -0.1666667 0.1666667 -0.3431335), wk = 0.0123457 k( 54) = ( -0.1666667 0.1666667 -0.5147003), wk = 0.0123457 k( 55) = ( -0.1666667 0.1666667 -0.6862670), wk = 0.0123457 k( 56) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0123457 k( 57) = ( -0.1666667 0.3333333 -0.1715668), wk = 0.0246914 k( 58) = ( -0.1666667 0.3333333 -0.3431335), wk = 0.0246914 k( 59) = ( -0.1666667 0.3333333 -0.5147003), wk = 0.0246914 k( 60) = ( -0.1666667 0.3333333 -0.6862670), wk = 0.0246914 k( 61) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 62) = ( -0.3333333 0.3333333 -0.1715668), wk = 0.0123457 k( 63) = ( -0.3333333 0.3333333 -0.3431335), wk = 0.0123457 k( 64) = ( -0.3333333 0.3333333 -0.5147003), wk = 0.0123457 k( 65) = ( -0.3333333 0.3333333 -0.6862670), wk = 0.0123457 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0061728 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0123457 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0123457 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0123457 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0123457 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0123457 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0246914 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0246914 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0246914 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0246914 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1111111), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.2222222), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.4444444), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 37) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0123457 k( 38) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0123457 k( 39) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0123457 k( 40) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0123457 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1111111), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.2222222), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.4444444), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0061728 k( 51) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0061728 k( 52) = ( -0.1666667 0.1666667 -0.1111111), wk = 0.0123457 k( 53) = ( -0.1666667 0.1666667 -0.2222222), wk = 0.0123457 k( 54) = ( -0.1666667 0.1666667 -0.3333333), wk = 0.0123457 k( 55) = ( -0.1666667 0.1666667 -0.4444444), wk = 0.0123457 k( 56) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0123457 k( 57) = ( -0.1666667 0.3333333 -0.1111111), wk = 0.0246914 k( 58) = ( -0.1666667 0.3333333 -0.2222222), wk = 0.0246914 k( 59) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0246914 k( 60) = ( -0.1666667 0.3333333 -0.4444444), wk = 0.0246914 k( 61) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 62) = ( -0.3333333 0.3333333 -0.1111111), wk = 0.0123457 k( 63) = ( -0.3333333 0.3333333 -0.2222222), wk = 0.0123457 k( 64) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0123457 k( 65) = ( -0.3333333 0.3333333 -0.4444444), wk = 0.0123457 Dense grid: 28317 G-vectors FFT dimensions: ( 45, 45, 30) Smooth grid: 12521 G-vectors FFT dimensions: ( 36, 36, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 88, 40) NL pseudopotentials 0.08 Mb ( 44, 124) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 787) G-vector shells 0.00 Mb ( 394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 88, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99889, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 21.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 6.3 secs total energy = -152.49791099 Ry Harris-Foulkes estimate = -153.31003124 Ry estimated scf accuracy < 1.18172777 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.3 secs total energy = -152.87935871 Ry Harris-Foulkes estimate = -153.18340240 Ry estimated scf accuracy < 0.57695740 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.2 total cpu time spent up to now is 12.5 secs total energy = -152.89247941 Ry Harris-Foulkes estimate = -152.93192904 Ry estimated scf accuracy < 0.05950442 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 4.1 total cpu time spent up to now is 17.4 secs total energy = -152.99060776 Ry Harris-Foulkes estimate = -153.04288744 Ry estimated scf accuracy < 0.14427207 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.2 total cpu time spent up to now is 19.7 secs total energy = -152.97908637 Ry Harris-Foulkes estimate = -152.99579492 Ry estimated scf accuracy < 0.04649918 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -152.99471148 Ry Harris-Foulkes estimate = -152.99468810 Ry estimated scf accuracy < 0.00012833 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 4.01E-07, avg # of iterations = 6.4 total cpu time spent up to now is 28.3 secs total energy = -152.99511794 Ry Harris-Foulkes estimate = -152.99514432 Ry estimated scf accuracy < 0.00007232 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.9 total cpu time spent up to now is 31.1 secs total energy = -152.99511946 Ry Harris-Foulkes estimate = -152.99512163 Ry estimated scf accuracy < 0.00001924 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 34.5 secs total energy = -152.99512521 Ry Harris-Foulkes estimate = -152.99512488 Ry estimated scf accuracy < 0.00000469 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 36.7 secs total energy = -152.99512665 Ry Harris-Foulkes estimate = -152.99512533 Ry estimated scf accuracy < 0.00000512 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 38.9 secs total energy = -152.99512829 Ry Harris-Foulkes estimate = -152.99512673 Ry estimated scf accuracy < 0.00000769 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 41.1 secs total energy = -152.99512660 Ry Harris-Foulkes estimate = -152.99512839 Ry estimated scf accuracy < 0.00001136 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 43.3 secs total energy = -152.99512858 Ry Harris-Foulkes estimate = -152.99512665 Ry estimated scf accuracy < 0.00000798 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45.5 secs total energy = -152.99512648 Ry Harris-Foulkes estimate = -152.99512862 Ry estimated scf accuracy < 0.00001172 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 47.8 secs total energy = -152.99512168 Ry Harris-Foulkes estimate = -152.99512653 Ry estimated scf accuracy < 0.00000774 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.2 total cpu time spent up to now is 52.1 secs total energy = -152.99512359 Ry Harris-Foulkes estimate = -152.99512364 Ry estimated scf accuracy < 0.00000096 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 54.3 secs total energy = -152.99512333 Ry Harris-Foulkes estimate = -152.99512360 Ry estimated scf accuracy < 0.00000087 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 56.5 secs total energy = -152.99512324 Ry Harris-Foulkes estimate = -152.99512336 Ry estimated scf accuracy < 0.00000035 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.1 total cpu time spent up to now is 59.7 secs total energy = -152.99512329 Ry Harris-Foulkes estimate = -152.99512330 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.7 total cpu time spent up to now is 62.5 secs total energy = -152.99512329 Ry Harris-Foulkes estimate = -152.99512329 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-11, avg # of iterations = 1.2 total cpu time spent up to now is 64.7 secs total energy = -152.99512329 Ry Harris-Foulkes estimate = -152.99512329 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-11, avg # of iterations = 2.0 total cpu time spent up to now is 67.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1559 PWs) bands (ev): -11.4707 -11.4707 -7.4046 -7.4046 -7.3999 -7.3999 -6.9739 -6.9739 0.4723 0.4723 4.9693 4.9693 5.1167 5.1167 5.1202 5.1202 6.1076 6.1076 6.5422 6.5422 8.5607 8.5607 8.5608 8.5608 9.4620 9.4620 11.0633 11.0633 11.0902 11.0902 12.0057 12.0057 18.8733 18.8733 19.0712 19.0712 21.0158 21.0158 21.0272 21.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1716 ( 1575 PWs) bands (ev): -11.2938 -11.2938 -7.3134 -7.3134 -7.3088 -7.3088 -6.9657 -6.9657 0.5393 0.5393 5.1624 5.1624 5.2585 5.2585 5.2627 5.2627 5.6417 5.6417 6.2917 6.2917 7.9844 7.9844 7.9849 7.9849 8.8985 8.8985 10.9209 10.9209 10.9469 10.9469 11.8207 11.8207 19.6434 19.6434 19.8404 19.8404 21.7762 21.7762 21.7888 21.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3431 ( 1579 PWs) bands (ev): -10.7789 -10.7789 -7.0690 -7.0690 -7.0650 -7.0650 -7.0200 -7.0200 0.7028 0.7028 4.8396 4.8396 5.4404 5.4404 5.6610 5.6610 5.6679 5.6679 5.7298 5.7298 6.7221 6.7221 6.7245 6.7245 7.7839 7.7839 10.4830 10.4830 10.5063 10.5063 11.2476 11.2476 20.6205 20.6205 22.0223 22.0223 22.6231 22.6231 23.5244 23.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5147 ( 1583 PWs) bands (ev): -9.9786 -9.9786 -7.3351 -7.3351 -6.7633 -6.7633 -6.7607 -6.7607 0.9642 0.9642 4.0613 4.0613 4.5533 4.5533 5.4377 5.4377 5.4398 5.4398 6.3093 6.3093 6.3126 6.3126 6.6311 6.6311 6.7370 6.7370 9.8118 9.8118 9.8301 9.8301 10.2921 10.2921 21.1326 21.1326 23.5536 23.5536 23.5916 23.5916 25.2530 25.2579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6863 ( 1582 PWs) bands (ev): -9.0016 -9.0016 -8.0379 -8.0379 -6.5439 -6.5439 -6.5430 -6.5430 1.5540 1.5540 2.6356 2.6356 4.6955 4.6955 4.6958 4.6958 4.9596 4.9596 5.7734 5.7734 6.8983 6.8983 6.9021 6.9021 7.7892 7.7892 9.0722 9.0722 9.1644 9.1644 9.1730 9.1730 21.8184 21.8184 22.8854 22.8854 24.8925 24.8925 25.9191 25.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0000 ( 1573 PWs) bands (ev): -11.3082 -11.3082 -8.1110 -8.1110 -7.3149 -7.3149 -6.6295 -6.6295 0.6763 0.6763 4.3426 4.3426 5.0525 5.0525 5.7015 5.7015 6.2293 6.2293 7.1307 7.1307 8.3016 8.3016 8.6377 8.6377 9.4659 9.4659 10.4701 10.4701 11.0250 11.0250 11.7714 11.7714 19.1667 19.1667 19.4667 19.4667 21.0889 21.0889 21.1459 21.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1716 ( 1569 PWs) bands (ev): -11.1336 -11.1336 -8.0092 -8.0092 -7.2295 -7.2295 -6.6201 -6.6201 0.7711 0.7711 4.4435 4.4435 4.9833 4.9833 5.5445 5.5445 6.2640 6.2640 6.7528 6.7528 7.8793 7.8793 8.0960 8.0960 8.8171 8.8171 10.5202 10.5202 10.8749 10.8749 11.6539 11.6539 19.9581 19.9581 20.1061 20.1061 21.7900 21.7900 21.8890 21.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.3431 ( 1575 PWs) bands (ev): -10.6263 -10.6263 -7.7535 -7.7535 -7.0054 -7.0054 -6.6427 -6.6427 0.9946 0.9946 4.3130 4.3130 4.5576 4.5576 5.7346 5.7346 5.7522 5.7522 6.6024 6.6024 6.9396 6.9396 7.0316 7.0316 7.7784 7.7784 10.3431 10.3431 10.4231 10.4231 11.2137 11.2137 20.8101 20.8101 22.2041 22.2041 23.0126 23.0126 23.3636 23.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.5147 ( 1581 PWs) bands (ev): -9.8422 -9.8422 -7.5846 -7.5846 -6.7416 -6.7416 -6.7294 -6.7294 1.2358 1.2358 3.6907 3.6907 3.9927 3.9927 5.3118 5.3118 5.4376 5.4376 5.6711 5.6711 6.9624 6.9624 7.2168 7.2168 7.2314 7.2314 9.7470 9.7470 9.8740 9.8740 10.4193 10.4193 21.2902 21.2902 23.4031 23.4031 23.5067 23.5067 24.7277 24.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.6863 ( 1580 PWs) bands (ev): -8.8985 -8.8985 -8.0163 -8.0163 -6.6456 -6.6456 -6.5892 -6.5892 1.6521 1.6521 2.4938 2.4938 4.3183 4.3183 4.7239 4.7239 4.7756 4.7756 5.1611 5.1611 7.2934 7.2934 7.4550 7.4550 8.1234 8.1234 9.1495 9.1495 9.2014 9.2014 9.4949 9.4949 21.8424 21.8424 22.6980 22.6980 24.2290 24.2290 24.8224 24.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1575 PWs) bands (ev): -10.8318 -10.8318 -9.1255 -9.1255 -7.0781 -7.0781 -6.5572 -6.5572 1.2369 1.2369 3.1577 3.1577 5.8578 5.8578 6.5793 6.5793 6.6988 6.6988 7.6577 7.6577 7.7360 7.7360 8.8468 8.8468 9.0615 9.0615 9.3614 9.3614 10.9057 10.9057 11.2309 11.2309 19.9555 19.9555 20.2799 20.2799 21.4244 21.4244 21.5143 21.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1716 ( 1583 PWs) bands (ev): -10.6645 -10.6645 -8.9934 -8.9934 -7.0101 -7.0101 -6.5418 -6.5418 1.3736 1.3736 3.2773 3.2773 5.2129 5.2129 6.2666 6.2666 6.4984 6.4984 7.2881 7.2881 8.1222 8.1222 8.3628 8.3628 8.4117 8.4117 9.6236 9.6236 10.7487 10.7487 11.1938 11.1938 20.7158 20.7158 20.8208 20.8208 22.1081 22.1081 22.1741 22.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3431 ( 1569 PWs) bands (ev): -10.1816 -10.1816 -8.6311 -8.6311 -6.8448 -6.8448 -6.5478 -6.5478 1.7213 1.7213 3.5457 3.5457 3.9784 3.9784 4.9748 4.9748 6.0593 6.0593 7.0200 7.0200 7.7535 7.7535 7.8308 7.8308 8.0185 8.0185 9.8089 9.8089 10.3047 10.3047 10.9785 10.9785 21.4033 21.4033 22.6368 22.6368 23.2284 23.2284 23.5123 23.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.5147 ( 1568 PWs) bands (ev): -9.4497 -9.4497 -8.1738 -8.1738 -6.6979 -6.6979 -6.6844 -6.6844 1.9634 1.9634 3.1818 3.1818 3.3056 3.3056 4.2109 4.2109 5.3092 5.3092 5.7563 5.7563 7.6497 7.6497 8.0494 8.0494 8.1026 8.1026 9.7631 9.7631 9.8026 9.8026 10.5266 10.5266 21.6218 21.6218 22.8822 22.8822 23.1071 23.1071 23.9504 23.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.6863 ( 1566 PWs) bands (ev): -8.6181 -8.6181 -8.0359 -8.0359 -6.8289 -6.8289 -6.7133 -6.7133 1.9462 1.9462 2.3154 2.3154 3.5210 3.5210 3.9305 3.9305 4.8901 4.8901 5.1084 5.1084 7.5051 7.5051 7.8554 7.8554 8.8142 8.8142 9.4963 9.4963 9.6369 9.6369 9.9754 9.9754 21.7283 21.7283 22.1728 22.1728 23.3280 23.3280 23.6526 23.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 1588 PWs) bands (ev): -10.0790 -10.0790 -10.0790 -10.0790 -6.7744 -6.7744 -6.7744 -6.7744 2.0826 2.0826 2.0826 2.0826 7.1099 7.1099 7.1099 7.1099 7.1731 7.1731 7.1731 7.1731 7.6879 7.6879 7.6879 7.6879 9.1220 9.1220 9.1221 9.1221 10.8813 10.8813 10.8813 10.8813 20.6914 20.6914 20.6915 20.6915 21.6580 21.6580 21.6580 21.6580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1716 ( 1592 PWs) bands (ev): -9.9252 -9.9252 -9.9251 -9.9251 -6.7336 -6.7336 -6.7325 -6.7325 2.2243 2.2243 2.2259 2.2259 5.7993 5.7993 5.8096 5.8096 7.3546 7.3546 7.3605 7.3605 8.0756 8.0756 8.0885 8.0885 8.8879 8.8879 8.8910 8.8910 10.7754 10.7754 10.7766 10.7766 21.3464 21.3464 21.3486 21.3486 22.3401 22.3401 22.3409 22.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.3431 ( 1566 PWs) bands (ev): -9.4884 -9.4884 -9.4879 -9.4879 -6.6571 -6.6571 -6.6553 -6.6553 2.6104 2.6104 2.6137 2.6137 4.2286 4.2286 4.2372 4.2372 6.5467 6.5467 6.5524 6.5524 8.2873 8.2873 8.2936 8.2936 8.8698 8.8698 8.8764 8.8764 10.5049 10.5049 10.5074 10.5074 22.3106 22.3106 22.3162 22.3162 23.5482 23.5482 23.5619 23.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.5147 ( 1576 PWs) bands (ev): -8.8574 -8.8574 -8.8562 -8.8562 -6.6712 -6.6712 -6.6695 -6.6695 2.9265 2.9265 2.9326 2.9326 3.0804 3.0804 3.0849 3.0849 5.5253 5.5253 5.5324 5.5324 8.0518 8.0518 8.0578 8.0578 9.1853 9.1853 9.1892 9.1892 10.2342 10.2342 10.2387 10.2387 22.1711 22.1711 22.1805 22.1805 23.1032 23.1032 23.1265 23.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.6863 ( 1558 PWs) bands (ev): -8.2653 -8.2653 -8.2628 -8.2628 -6.8461 -6.8461 -6.8457 -6.8457 2.2466 2.2466 2.2503 2.2503 3.2741 3.2741 3.2795 3.2795 5.0666 5.0666 5.0769 5.0769 7.6491 7.6491 7.6570 7.6570 9.4944 9.4944 9.4945 9.4945 10.0636 10.0636 10.0713 10.0713 21.7182 21.7182 21.7260 21.7260 23.0208 23.0208 23.0477 23.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0000 ( 1570 PWs) bands (ev): -11.1493 -11.1493 -8.3031 -8.3031 -7.5295 -7.5295 -6.5350 -6.5350 0.9186 0.9186 4.2713 4.2713 4.9633 4.9633 5.9530 5.9530 6.3489 6.3489 7.4763 7.4763 8.2687 8.2687 8.5193 8.5193 9.4343 9.4343 10.1266 10.1266 10.7813 10.7813 11.5666 11.5666 19.3195 19.3195 19.8554 19.8554 21.0016 21.0016 21.5651 21.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1716 ( 1567 PWs) bands (ev): -10.9770 -10.9770 -8.1992 -8.1992 -7.4340 -7.4340 -6.5251 -6.5251 1.0265 1.0265 4.1132 4.1132 5.0961 5.0961 5.9430 5.9430 6.0825 6.0825 7.0316 7.0316 7.9506 7.9506 8.1068 8.1068 8.6999 8.6999 10.3025 10.3025 10.6879 10.6879 11.5119 11.5119 20.0426 20.0426 20.5017 20.5017 21.6597 21.6597 22.2740 22.2740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.3431 ( 1576 PWs) bands (ev): -10.4778 -10.4778 -7.9359 -7.9359 -7.1777 -7.1777 -6.5451 -6.5451 1.2650 1.2650 3.6084 3.6084 5.0253 5.0253 5.3691 5.3691 6.2366 6.2366 6.2837 6.2837 7.1074 7.1074 7.1945 7.1945 8.0218 8.0218 10.2085 10.2085 10.3797 10.3797 11.1842 11.1842 20.9009 20.9009 22.4240 22.4240 22.9396 22.9396 23.4504 23.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.5147 ( 1576 PWs) bands (ev): -9.7107 -9.7107 -7.7163 -7.7163 -6.8559 -6.8559 -6.6654 -6.6654 1.3767 1.3767 3.3719 3.3719 3.7481 3.7481 4.8616 4.8616 5.5989 5.5989 6.2514 6.2514 6.4049 6.4049 7.5402 7.5402 7.8880 7.8880 9.7936 9.7936 9.8467 9.8467 10.5164 10.5164 21.2712 21.2712 22.8934 22.8934 23.6716 23.6716 24.7276 24.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.6863 ( 1569 PWs) bands (ev): -8.8027 -8.8027 -7.9989 -7.9989 -6.7213 -6.7213 -6.6238 -6.6238 1.3995 1.3995 2.7874 2.7874 3.7091 3.7091 4.1886 4.1886 4.7214 4.7214 5.8816 5.8816 6.9365 6.9365 8.1260 8.1260 8.4220 8.4220 9.2197 9.2197 9.2705 9.2705 9.6911 9.6911 21.5576 21.5576 22.5175 22.5175 23.7272 23.7272 24.6373 24.6373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1580 PWs) bands (ev): -10.6855 -10.6855 -9.0766 -9.0766 -7.3909 -7.3909 -6.6646 -6.6646 1.5534 1.5534 3.4338 3.4338 5.6450 5.6450 6.6919 6.6919 6.8542 6.8542 7.6954 7.6954 7.8037 7.8037 8.6804 8.6804 9.0201 9.0201 9.2709 9.2709 10.5876 10.5876 11.0661 11.0661 19.8582 19.8582 20.5545 20.5545 21.4030 21.4030 21.9849 21.9849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1716 ( 1580 PWs) bands (ev): -10.5208 -10.5208 -8.9478 -8.9478 -7.3070 -7.3070 -6.6374 -6.6374 1.6672 1.6672 3.3968 3.3968 5.3231 5.3231 6.2789 6.2789 6.6130 6.6130 7.1677 7.1677 8.0723 8.0723 8.2709 8.2709 8.4436 8.4436 9.5871 9.5871 10.5240 10.5240 11.0996 11.0996 20.5085 20.5085 21.1974 21.1974 21.9585 21.9585 22.6575 22.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3431 ( 1566 PWs) bands (ev): -10.0471 -10.0471 -8.5975 -8.5975 -7.0919 -7.0919 -6.6059 -6.6059 1.9016 1.9016 3.0416 3.0416 4.6108 4.6108 5.2722 5.2722 5.8433 5.8433 6.7328 6.7328 7.4507 7.4507 7.9068 7.9068 8.4805 8.4805 9.7573 9.7573 10.2731 10.2731 10.9728 10.9728 21.2590 21.2590 22.4597 22.4597 23.1229 23.1229 23.9732 23.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.5147 ( 1566 PWs) bands (ev): -9.3349 -9.3349 -8.1645 -8.1645 -6.8589 -6.8589 -6.6829 -6.6829 1.7104 1.7104 2.6379 2.6379 3.7367 3.7367 4.7538 4.7538 4.9149 4.9149 5.8557 5.8557 7.4502 7.4502 8.3256 8.3256 8.4324 8.4324 9.7354 9.7354 9.8742 9.8742 10.5923 10.5923 21.2686 21.2686 22.1498 22.1498 23.7291 23.7291 24.1606 24.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.6863 ( 1569 PWs) bands (ev): -8.5450 -8.5450 -8.0221 -8.0221 -6.8492 -6.8492 -6.7277 -6.7277 1.2848 1.2848 2.2836 2.2836 3.5292 3.5292 4.1485 4.1485 4.3730 4.3730 5.8078 5.8078 7.4514 7.4514 8.3668 8.3668 8.9448 8.9448 9.5083 9.5083 9.6659 9.6659 10.0940 10.0940 21.1667 21.1667 21.7161 21.7161 23.3695 23.3695 24.1366 24.1366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.0000 ( 1596 PWs) bands (ev): -9.9611 -9.9611 -9.9611 -9.9611 -7.0211 -7.0211 -7.0211 -7.0211 2.4300 2.4300 2.4300 2.4300 6.8647 6.8647 6.8647 6.8647 7.2090 7.2090 7.2090 7.2090 7.9330 7.9330 7.9330 7.9330 8.9829 8.9829 8.9829 8.9829 10.6546 10.6546 10.6546 10.6546 20.5665 20.5665 20.5666 20.5666 21.9212 21.9212 21.9213 21.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.1716 ( 1582 PWs) bands (ev): -9.8104 -9.8104 -9.8103 -9.8103 -6.9640 -6.9640 -6.9631 -6.9631 2.5008 2.5008 2.5020 2.5020 5.8895 5.8895 5.8994 5.8994 7.1883 7.1883 7.1938 7.1938 8.1243 8.1243 8.1380 8.1380 8.8186 8.8186 8.8207 8.8207 10.6541 10.6541 10.6541 10.6541 21.1803 21.1803 21.1813 21.1813 22.5463 22.5463 22.5472 22.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.3431 ( 1580 PWs) bands (ev): -9.3844 -9.3844 -9.3840 -9.3840 -6.8367 -6.8367 -6.8351 -6.8351 2.5487 2.5487 2.5516 2.5516 4.6512 4.6512 4.6584 4.6584 6.2564 6.2564 6.2631 6.2631 8.3057 8.3057 8.3172 8.3172 8.8974 8.8974 8.8996 8.8996 10.5249 10.5249 10.5263 10.5263 21.8938 21.8938 21.8944 21.8944 23.9162 23.9162 23.9203 23.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.5147 ( 1564 PWs) bands (ev): -8.7774 -8.7774 -8.7764 -8.7764 -6.7657 -6.7657 -6.7642 -6.7642 2.1060 2.1060 2.1105 2.1105 4.0573 4.0573 4.0595 4.0595 5.2953 5.2953 5.3054 5.3054 8.2459 8.2459 8.2556 8.2556 9.1936 9.1936 9.1938 9.1938 10.3017 10.3017 10.3059 10.3059 21.5601 21.5601 21.5611 21.5611 23.6826 23.6826 23.6963 23.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.6863 ( 1568 PWs) bands (ev): -8.2274 -8.2274 -8.2252 -8.2252 -6.8459 -6.8459 -6.8455 -6.8455 1.5940 1.5940 1.5978 1.5978 3.6684 3.6684 3.6697 3.6697 5.1264 5.1264 5.1392 5.1392 8.0192 8.0192 8.0293 8.0293 9.4560 9.4560 9.4594 9.4594 10.1443 10.1443 10.1523 10.1523 21.1684 21.1684 21.1696 21.1696 23.2857 23.2857 23.2999 23.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1580 PWs) bands (ev): -10.2673 -10.2673 -9.1427 -9.1427 -7.7686 -7.7686 -7.0621 -7.0621 2.3277 2.3277 3.7837 3.7837 5.4334 5.4334 7.0101 7.0101 7.2409 7.2409 7.5294 7.5294 7.8456 7.8456 8.4377 8.4377 8.9998 8.9998 9.0348 9.0348 9.9957 9.9957 10.5922 10.5922 19.9800 19.9800 20.7481 20.7481 21.8942 21.8942 22.5121 22.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1716 ( 1577 PWs) bands (ev): -10.1110 -10.1110 -9.0160 -9.0160 -7.6656 -7.6656 -7.0045 -7.0045 2.3618 2.3618 3.5061 3.5061 5.4864 5.4864 6.3053 6.3053 6.8182 6.8182 7.1928 7.1928 7.7804 7.7804 8.2713 8.2713 8.4273 8.4273 9.6194 9.6194 10.0173 10.0173 10.7501 10.7501 20.5850 20.5850 21.3175 21.3175 22.3962 22.3962 23.1567 23.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3431 ( 1571 PWs) bands (ev): -9.6659 -9.6659 -8.6735 -8.6735 -7.3879 -7.3879 -6.8783 -6.8783 2.2752 2.2752 2.7036 2.7036 5.2336 5.2336 5.2436 5.2436 5.8619 5.8619 6.5158 6.5158 7.1094 7.1094 8.4943 8.4943 8.5535 8.5535 9.8501 9.8501 10.0377 10.0377 10.8205 10.8205 21.2157 21.2157 21.9129 21.9129 23.6414 23.6414 24.2040 24.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.5147 ( 1561 PWs) bands (ev): -9.0165 -9.0165 -8.2492 -8.2492 -7.0356 -7.0356 -6.8105 -6.8105 1.5132 1.5132 1.9704 1.9704 4.2169 4.2169 4.5172 4.5172 4.9230 4.9230 6.7199 6.7199 6.9483 6.9483 8.6047 8.6047 8.9812 8.9812 9.8349 9.8349 9.9610 9.9610 10.6309 10.6309 20.9079 20.9079 21.4013 21.4013 24.3675 24.3675 24.4426 24.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.6863 ( 1560 PWs) bands (ev): -8.3570 -8.3570 -8.0291 -8.0291 -6.8768 -6.8768 -6.7786 -6.7786 0.8397 0.8397 1.4619 1.4619 3.4718 3.4718 3.7351 3.7351 4.9893 4.9893 6.9188 6.9188 7.0734 7.0734 8.6079 8.6079 9.4709 9.4709 9.7484 9.7484 9.7975 9.7975 10.3276 10.3276 20.6114 20.6114 20.8701 20.8701 23.9366 23.9366 24.1304 24.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.0000 ( 1576 PWs) bands (ev): -9.6619 -9.6619 -9.6619 -9.6619 -7.5582 -7.5582 -7.5582 -7.5582 3.2261 3.2261 3.2261 3.2261 6.2317 6.2317 6.2317 6.2317 7.4660 7.4660 7.4660 7.4660 8.4647 8.4647 8.4647 8.4647 8.6445 8.6445 8.6445 8.6445 10.0612 10.0612 10.0612 10.0612 20.4165 20.4165 20.4166 20.4166 22.4946 22.4946 22.4947 22.4947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.1716 ( 1572 PWs) bands (ev): -9.5202 -9.5202 -9.5201 -9.5201 -7.4697 -7.4697 -7.4692 -7.4692 3.1041 3.1041 3.1044 3.1044 5.9253 5.9253 5.9311 5.9311 7.0540 7.0540 7.0618 7.0618 7.9395 7.9395 7.9523 7.9523 9.0025 9.0025 9.0052 9.0052 10.2418 10.2418 10.2438 10.2438 20.9703 20.9703 20.9704 20.9704 23.0413 23.0413 23.0435 23.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.3431 ( 1576 PWs) bands (ev): -9.1257 -9.1257 -9.1255 -9.1255 -7.2410 -7.2410 -7.2402 -7.2402 2.5437 2.5437 2.5454 2.5454 5.2427 5.2427 5.2435 5.2435 6.0832 6.0832 6.0979 6.0979 7.8487 7.8487 7.8622 7.8622 9.3134 9.3134 9.3149 9.3149 10.4040 10.4040 10.4047 10.4047 21.4793 21.4793 21.4804 21.4804 24.0431 24.0431 24.0431 24.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.5147 ( 1564 PWs) bands (ev): -8.5878 -8.5878 -8.5871 -8.5871 -6.9865 -6.9865 -6.9857 -6.9857 1.5995 1.5995 1.6020 1.6020 4.1717 4.1717 4.1729 4.1729 5.9013 5.9013 5.9150 5.9150 7.9540 7.9540 7.9667 7.9667 9.6012 9.6012 9.6031 9.6031 10.3654 10.3654 10.3680 10.3680 20.9831 20.9831 20.9836 20.9836 24.0650 24.0650 24.0711 24.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.6863 ( 1550 PWs) bands (ev): -8.1472 -8.1472 -8.1458 -8.1458 -6.8493 -6.8493 -6.8491 -6.8491 0.9101 0.9101 0.9124 0.9124 3.3976 3.3976 3.3977 3.3977 6.0871 6.0871 6.1005 6.1005 8.0166 8.0166 8.0300 8.0300 9.7758 9.7758 9.7833 9.7833 10.2729 10.2729 10.2809 10.2809 20.5044 20.5044 20.5050 20.5050 23.7000 23.7000 23.7057 23.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 1560 PWs) bands (ev): -9.4494 -9.4494 -9.4494 -9.4494 -7.8813 -7.8813 -7.8813 -7.8813 3.7526 3.7526 3.7527 3.7527 5.7928 5.7928 5.7928 5.7928 7.6728 7.6728 7.6728 7.6728 8.3974 8.3974 8.3974 8.3974 9.0141 9.0141 9.0141 9.0141 9.4684 9.4684 9.4684 9.4684 20.3834 20.3834 20.3835 20.3835 22.7982 22.7982 22.7983 22.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1716 ( 1584 PWs) bands (ev): -9.3156 -9.3156 -9.3156 -9.3156 -7.7751 -7.7751 -7.7751 -7.7751 3.4596 3.4596 3.4596 3.4596 5.7737 5.7737 5.7737 5.7737 7.4182 7.4182 7.4182 7.4182 7.4634 7.4634 7.4634 7.4634 9.5511 9.5511 9.5511 9.5511 9.6523 9.6523 9.6523 9.6523 20.9082 20.9082 20.9083 20.9083 23.3288 23.3288 23.3289 23.3289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.3431 ( 1584 PWs) bands (ev): -8.9489 -8.9489 -8.9489 -8.9489 -7.4879 -7.4879 -7.4879 -7.4879 2.5817 2.5817 2.5817 2.5817 5.1718 5.1718 5.1718 5.1718 6.7370 6.7370 6.7370 6.7370 7.2101 7.2101 7.2101 7.2101 9.7703 9.7703 9.7703 9.7703 10.0961 10.0961 10.0961 10.0961 21.3595 21.3595 21.3596 21.3596 24.0663 24.0663 24.0663 24.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.5147 ( 1580 PWs) bands (ev): -8.4688 -8.4688 -8.4688 -8.4688 -7.1218 -7.1218 -7.1218 -7.1218 1.4500 1.4500 1.4500 1.4500 3.9742 3.9742 3.9742 3.9742 6.9126 6.9126 6.9126 6.9126 7.2094 7.2094 7.2094 7.2094 10.0357 10.0357 10.0357 10.0357 10.2263 10.2263 10.2263 10.2263 20.8239 20.8239 20.8239 20.8239 23.8546 23.8546 23.8546 23.8546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.6863 ( 1556 PWs) bands (ev): -8.1040 -8.1040 -8.1040 -8.1040 -6.8533 -6.8533 -6.8532 -6.8532 0.6620 0.6620 0.6620 0.6620 3.1884 3.1884 3.1884 3.1884 7.1537 7.1537 7.1537 7.1537 7.2970 7.2970 7.2970 7.2970 10.1977 10.1977 10.1977 10.1977 10.2221 10.2221 10.2221 10.2221 20.2913 20.2913 20.2914 20.2914 23.7555 23.7555 23.7555 23.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0000 ( 1570 PWs) bands (ev): -11.1493 -11.1493 -8.3031 -8.3031 -7.5295 -7.5295 -6.5350 -6.5350 0.9186 0.9186 4.2713 4.2713 4.9633 4.9633 5.9530 5.9530 6.3489 6.3489 7.4763 7.4763 8.2687 8.2687 8.5193 8.5193 9.4343 9.4343 10.1266 10.1266 10.7813 10.7813 11.5666 11.5666 19.3195 19.3195 19.8554 19.8554 21.0017 21.0017 21.5650 21.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.1716 ( 1567 PWs) bands (ev): -10.9770 -10.9770 -8.1991 -8.1991 -7.4340 -7.4340 -6.5251 -6.5251 1.0265 1.0265 4.1132 4.1132 5.0961 5.0961 5.9430 5.9430 6.0825 6.0825 7.0317 7.0317 7.9506 7.9506 8.1068 8.1068 8.6999 8.6999 10.3025 10.3025 10.6879 10.6879 11.5119 11.5119 20.0427 20.0427 20.5016 20.5016 21.6598 21.6598 22.2739 22.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.3431 ( 1576 PWs) bands (ev): -10.4778 -10.4778 -7.9359 -7.9359 -7.1778 -7.1778 -6.5451 -6.5451 1.2650 1.2650 3.6084 3.6084 5.0253 5.0253 5.3691 5.3691 6.2366 6.2366 6.2838 6.2838 7.1074 7.1074 7.1945 7.1945 8.0218 8.0218 10.2085 10.2085 10.3797 10.3797 11.1842 11.1842 20.9009 20.9009 22.4239 22.4239 22.9396 22.9396 23.4504 23.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5147 ( 1576 PWs) bands (ev): -9.7107 -9.7107 -7.7162 -7.7162 -6.8559 -6.8559 -6.6654 -6.6654 1.3767 1.3767 3.3719 3.3719 3.7480 3.7480 4.8616 4.8616 5.5989 5.5989 6.2514 6.2514 6.4049 6.4049 7.5402 7.5402 7.8880 7.8880 9.7936 9.7936 9.8467 9.8467 10.5164 10.5164 21.2712 21.2712 22.8934 22.8934 23.6716 23.6716 24.7276 24.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.6863 ( 1569 PWs) bands (ev): -8.8027 -8.8027 -7.9989 -7.9989 -6.7213 -6.7213 -6.6238 -6.6238 1.3996 1.3996 2.7873 2.7873 3.7091 3.7091 4.1886 4.1886 4.7214 4.7214 5.8816 5.8816 6.9365 6.9365 8.1260 8.1260 8.4220 8.4220 9.2197 9.2197 9.2705 9.2705 9.6911 9.6911 21.5576 21.5576 22.5174 22.5174 23.7272 23.7272 24.6373 24.6373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1580 PWs) bands (ev): -10.6855 -10.6855 -9.0766 -9.0766 -7.3909 -7.3909 -6.6646 -6.6646 1.5534 1.5534 3.4338 3.4338 5.6450 5.6450 6.6919 6.6919 6.8542 6.8542 7.6954 7.6954 7.8037 7.8037 8.6804 8.6804 9.0201 9.0201 9.2709 9.2709 10.5876 10.5876 11.0661 11.0661 19.8583 19.8583 20.5544 20.5544 21.4031 21.4031 21.9848 21.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.1716 ( 1580 PWs) bands (ev): -10.5208 -10.5208 -8.9478 -8.9478 -7.3071 -7.3071 -6.6373 -6.6373 1.6672 1.6672 3.3968 3.3968 5.3231 5.3231 6.2789 6.2789 6.6130 6.6130 7.1677 7.1677 8.0723 8.0723 8.2709 8.2709 8.4436 8.4436 9.5871 9.5871 10.5240 10.5240 11.0996 11.0996 20.5086 20.5086 21.1973 21.1973 21.9586 21.9586 22.6575 22.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3431 ( 1566 PWs) bands (ev): -10.0471 -10.0471 -8.5975 -8.5975 -7.0919 -7.0919 -6.6059 -6.6059 1.9016 1.9016 3.0415 3.0415 4.6108 4.6108 5.2722 5.2722 5.8433 5.8433 6.7328 6.7328 7.4507 7.4507 7.9068 7.9068 8.4805 8.4805 9.7573 9.7573 10.2732 10.2732 10.9728 10.9728 21.2591 21.2591 22.4596 22.4596 23.1229 23.1229 23.9732 23.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5147 ( 1566 PWs) bands (ev): -9.3349 -9.3349 -8.1644 -8.1644 -6.8589 -6.8589 -6.6828 -6.6828 1.7104 1.7104 2.6379 2.6379 3.7367 3.7367 4.7538 4.7538 4.9149 4.9149 5.8557 5.8557 7.4502 7.4502 8.3256 8.3256 8.4324 8.4324 9.7354 9.7354 9.8743 9.8743 10.5923 10.5923 21.2687 21.2687 22.1497 22.1497 23.7290 23.7290 24.1606 24.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.6863 ( 1569 PWs) bands (ev): -8.5450 -8.5450 -8.0221 -8.0221 -6.8492 -6.8492 -6.7277 -6.7277 1.2848 1.2848 2.2836 2.2836 3.5292 3.5292 4.1485 4.1485 4.3730 4.3730 5.8078 5.8078 7.4514 7.4514 8.3668 8.3668 8.9448 8.9448 9.5083 9.5083 9.6659 9.6659 10.0940 10.0940 21.1668 21.1668 21.7160 21.7160 23.3695 23.3695 24.1367 24.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1580 PWs) bands (ev): -10.2673 -10.2673 -9.1427 -9.1427 -7.7686 -7.7686 -7.0621 -7.0621 2.3277 2.3277 3.7837 3.7837 5.4335 5.4335 7.0101 7.0101 7.2409 7.2409 7.5294 7.5294 7.8456 7.8456 8.4376 8.4376 8.9998 8.9998 9.0348 9.0348 9.9957 9.9957 10.5922 10.5922 19.9801 19.9801 20.7480 20.7480 21.8943 21.8943 22.5120 22.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.1716 ( 1577 PWs) bands (ev): -10.1110 -10.1110 -9.0160 -9.0160 -7.6656 -7.6656 -7.0045 -7.0045 2.3619 2.3619 3.5061 3.5061 5.4864 5.4864 6.3053 6.3053 6.8182 6.8182 7.1928 7.1928 7.7804 7.7804 8.2713 8.2713 8.4273 8.4273 9.6194 9.6194 10.0173 10.0173 10.7501 10.7501 20.5851 20.5851 21.3174 21.3174 22.3963 22.3963 23.1566 23.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3431 ( 1571 PWs) bands (ev): -9.6659 -9.6659 -8.6735 -8.6735 -7.3879 -7.3879 -6.8783 -6.8783 2.2752 2.2752 2.7036 2.7036 5.2335 5.2335 5.2436 5.2436 5.8619 5.8619 6.5158 6.5158 7.1094 7.1094 8.4942 8.4942 8.5535 8.5535 9.8501 9.8501 10.0377 10.0377 10.8205 10.8205 21.2158 21.2158 21.9128 21.9128 23.6415 23.6415 24.2040 24.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5147 ( 1561 PWs) bands (ev): -9.0165 -9.0165 -8.2492 -8.2492 -7.0356 -7.0356 -6.8105 -6.8105 1.5132 1.5132 1.9704 1.9704 4.2169 4.2169 4.5172 4.5172 4.9230 4.9230 6.7199 6.7199 6.9483 6.9483 8.6047 8.6047 8.9812 8.9812 9.8349 9.8349 9.9610 9.9610 10.6309 10.6309 20.9080 20.9080 21.4012 21.4012 24.3677 24.3709 24.4428 24.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.6863 ( 1560 PWs) bands (ev): -8.3570 -8.3570 -8.0291 -8.0291 -6.8768 -6.8768 -6.7786 -6.7786 0.8398 0.8398 1.4619 1.4619 3.4718 3.4718 3.7351 3.7351 4.9893 4.9893 6.9189 6.9189 7.0734 7.0734 8.6079 8.6079 9.4709 9.4709 9.7484 9.7484 9.7975 9.7975 10.3276 10.3276 20.6115 20.6115 20.8700 20.8700 23.9366 23.9366 24.1304 24.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 16.5854 ev ! total energy = -152.99512329 Ry Harris-Foulkes estimate = -152.99512329 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.26548168 Ry hartree contribution = 30.67398417 Ry xc contribution = -43.72173062 Ry ewald contribution = -131.68189515 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file SiO2.save init_run : 1.00s CPU 1.09s WALL ( 1 calls) electrons : 62.89s CPU 64.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.92s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 52.33s CPU 54.02s WALL ( 22 calls) sum_band : 9.81s CPU 10.02s WALL ( 22 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 23 calls) v_h : 0.00s CPU 0.00s WALL ( 23 calls) v_xc : 0.02s CPU 0.04s WALL ( 23 calls) newd : 0.68s CPU 0.69s WALL ( 23 calls) mix_rho : 0.04s CPU 0.03s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 2925 calls) cegterg : 50.50s CPU 51.78s WALL ( 1430 calls) Called by sum_band: sum_band:bec : 3.28s CPU 3.34s WALL ( 1430 calls) addusdens : 0.26s CPU 0.27s WALL ( 22 calls) Called by *egterg: h_psi : 29.75s CPU 30.66s WALL ( 4628 calls) s_psi : 1.93s CPU 2.04s WALL ( 4628 calls) g_psi : 0.06s CPU 0.05s WALL ( 3133 calls) cdiaghg : 15.74s CPU 15.96s WALL ( 4563 calls) cegterg:over : 1.28s CPU 1.21s WALL ( 3133 calls) cegterg:upda : 0.74s CPU 0.77s WALL ( 3133 calls) cegterg:last : 0.48s CPU 0.47s WALL ( 1494 calls) cdiaghg:chol : 0.88s CPU 0.87s WALL ( 4563 calls) cdiaghg:inve : 0.39s CPU 0.35s WALL ( 4563 calls) cdiaghg:para : 0.94s CPU 1.03s WALL ( 9126 calls) Called by h_psi: h_psi:vloc : 25.00s CPU 25.74s WALL ( 4628 calls) h_psi:vnl : 4.70s CPU 4.88s WALL ( 4628 calls) add_vuspsi : 2.41s CPU 2.48s WALL ( 4628 calls) General routines calbec : 3.07s CPU 3.23s WALL ( 6058 calls) fft : 0.09s CPU 0.09s WALL ( 697 calls) ffts : 0.02s CPU 0.02s WALL ( 180 calls) fftw : 28.49s CPU 29.32s WALL ( 692088 calls) interpolate : 0.05s CPU 0.04s WALL ( 180 calls) Parallel routines fft_scatter : 14.78s CPU 15.08s WALL ( 692965 calls) PWSCF : 1m 6.46s CPU 1m10.31s WALL This run was terminated on: 20:57:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=