Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:33 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 130 75 21 6774 2985 443 Max 131 76 23 6781 3004 445 Sum 4709 2733 769 244017 107783 15967 bravais-lattice index = 14 lattice parameter (alat) = 13.5304 a.u. unit-cell volume = 2477.0546 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 13.530438 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 244017 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 107783 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.76 Mb ( 748, 154) NL pseudopotentials 2.83 Mb ( 374, 496) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6781) G-vector shells 0.01 Mb ( 1074) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.03 Mb ( 748, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.99557, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 21.8 secs total energy = -609.01416602 Ry Harris-Foulkes estimate = -613.99491302 Ry estimated scf accuracy < 6.95127147 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 37.1 secs total energy = -610.86241255 Ry Harris-Foulkes estimate = -613.85215278 Ry estimated scf accuracy < 6.11561910 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 46.0 secs total energy = -610.99460449 Ry Harris-Foulkes estimate = -611.41856681 Ry estimated scf accuracy < 0.75098817 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 64.0 secs total energy = -612.15106454 Ry Harris-Foulkes estimate = -612.51145716 Ry estimated scf accuracy < 1.37164949 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 72.8 secs total energy = -612.03809071 Ry Harris-Foulkes estimate = -612.17848366 Ry estimated scf accuracy < 0.65006102 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.6 secs total energy = -612.12373982 Ry Harris-Foulkes estimate = -612.12399015 Ry estimated scf accuracy < 0.09931548 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 3.2 total cpu time spent up to now is 94.9 secs total energy = -612.12397340 Ry Harris-Foulkes estimate = -612.12611006 Ry estimated scf accuracy < 0.09908780 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 103.8 secs total energy = -612.11518670 Ry Harris-Foulkes estimate = -612.12454853 Ry estimated scf accuracy < 0.09114126 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.5 secs total energy = -612.09958280 Ry Harris-Foulkes estimate = -612.11630758 Ry estimated scf accuracy < 0.06492643 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 6.8 total cpu time spent up to now is 124.2 secs total energy = -612.09492270 Ry Harris-Foulkes estimate = -612.10292467 Ry estimated scf accuracy < 0.02270084 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 6.6 total cpu time spent up to now is 144.2 secs total energy = -612.10164397 Ry Harris-Foulkes estimate = -612.10159809 Ry estimated scf accuracy < 0.00145235 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 2.5 total cpu time spent up to now is 154.3 secs total energy = -612.10185653 Ry Harris-Foulkes estimate = -612.10167166 Ry estimated scf accuracy < 0.00150229 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 163.3 secs total energy = -612.10199808 Ry Harris-Foulkes estimate = -612.10189153 Ry estimated scf accuracy < 0.00199201 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 172.2 secs total energy = -612.10204207 Ry Harris-Foulkes estimate = -612.10201071 Ry estimated scf accuracy < 0.00226740 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 181.1 secs total energy = -612.10118307 Ry Harris-Foulkes estimate = -612.10204967 Ry estimated scf accuracy < 0.00235682 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 4.5 total cpu time spent up to now is 198.5 secs total energy = -612.10125456 Ry Harris-Foulkes estimate = -612.10183539 Ry estimated scf accuracy < 0.00245644 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 207.5 secs total energy = -612.10080348 Ry Harris-Foulkes estimate = -612.10130025 Ry estimated scf accuracy < 0.00129231 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 3.0 total cpu time spent up to now is 220.3 secs total energy = -612.10112872 Ry Harris-Foulkes estimate = -612.10113093 Ry estimated scf accuracy < 0.00009226 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 229.1 secs total energy = -612.10113267 Ry Harris-Foulkes estimate = -612.10113138 Ry estimated scf accuracy < 0.00008882 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 242.9 secs total energy = -612.10112924 Ry Harris-Foulkes estimate = -612.10117126 Ry estimated scf accuracy < 0.00020127 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 251.8 secs total energy = -612.10109425 Ry Harris-Foulkes estimate = -612.10113153 Ry estimated scf accuracy < 0.00011646 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-08, avg # of iterations = 2.9 total cpu time spent up to now is 263.8 secs total energy = -612.10110781 Ry Harris-Foulkes estimate = -612.10111234 Ry estimated scf accuracy < 0.00000732 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 279.2 secs total energy = -612.10111015 Ry Harris-Foulkes estimate = -612.10111232 Ry estimated scf accuracy < 0.00000401 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 290.2 secs total energy = -612.10111073 Ry Harris-Foulkes estimate = -612.10111075 Ry estimated scf accuracy < 0.00000041 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 308.2 secs total energy = -612.10111156 Ry Harris-Foulkes estimate = -612.10111170 Ry estimated scf accuracy < 0.00000200 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 1.0 total cpu time spent up to now is 317.0 secs total energy = -612.10111092 Ry Harris-Foulkes estimate = -612.10111156 Ry estimated scf accuracy < 0.00000171 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 3.1 total cpu time spent up to now is 331.1 secs total energy = -612.10111109 Ry Harris-Foulkes estimate = -612.10111113 Ry estimated scf accuracy < 0.00000012 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 339.7 secs total energy = -612.10111108 Ry Harris-Foulkes estimate = -612.10111109 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 353.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13397 PWs) bands (ev): -18.4673 -18.4673 -17.7710 -17.7710 -17.7702 -17.7702 -17.7702 -17.7702 -17.3494 -17.3494 -17.3491 -17.3491 -17.3491 -17.3491 -16.4846 -16.4846 -16.4846 -16.4846 -16.4739 -16.4739 -16.4686 -16.4686 -16.4686 -16.4686 -15.9407 -15.9407 -15.9355 -15.9355 -15.9355 -15.9355 -15.8778 -15.8778 -8.4361 -8.4361 -6.5046 -6.5046 -6.5046 -6.5046 -6.5012 -6.5012 -6.1823 -6.1823 -6.1792 -6.1792 -6.1792 -6.1792 -4.6554 -4.6554 -4.6449 -4.6449 -4.6449 -4.6449 -4.0529 -4.0529 -4.0529 -4.0529 -3.8722 -3.8722 -3.8707 -3.8707 -3.8707 -3.8707 -3.5102 -3.5102 -2.1645 -2.1645 -2.1632 -2.1632 -2.1632 -2.1632 -1.7892 -1.7892 -1.7892 -1.7892 -1.7797 -1.7797 -1.7797 -1.7797 -1.7757 -1.7757 -1.5095 -1.5095 -1.2195 -1.2195 -1.2097 -1.2097 -1.2097 -1.2097 -1.1318 -1.1318 -1.1318 -1.1318 -0.9860 -0.9860 -0.9694 -0.9694 -0.9694 -0.9694 -0.5455 -0.5455 -0.3339 -0.3339 -0.3339 -0.3339 -0.3321 -0.3321 -0.1057 -0.1057 -0.0958 -0.0958 -0.0958 -0.0958 0.5454 0.5454 0.5551 0.5551 0.5551 0.5551 0.9153 0.9153 0.9153 0.9153 1.0829 1.0829 1.0963 1.0963 1.0963 1.0963 5.2814 5.2814 6.9799 6.9799 6.9819 6.9819 6.9819 6.9819 9.0003 9.0003 9.6595 9.6595 9.6604 9.6604 9.6604 9.6604 9.8758 9.8758 9.8796 9.8796 9.8796 9.8796 10.6218 10.6218 10.6218 10.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 13442 PWs) bands (ev): -18.4078 -18.4077 -17.9832 -17.9831 -17.7660 -17.7647 -17.7431 -17.7416 -17.3985 -17.3966 -17.3596 -17.3573 -17.0805 -17.0798 -16.5341 -16.5325 -16.4843 -16.4828 -16.4819 -16.4816 -16.4749 -16.4735 -16.4710 -16.4708 -15.9966 -15.9947 -15.9932 -15.9897 -15.8869 -15.8851 -15.8510 -15.8505 -8.2653 -8.2652 -7.1236 -7.1233 -6.4951 -6.4915 -6.4892 -6.4853 -6.1736 -6.1720 -6.1710 -6.1692 -5.6203 -5.6195 -4.7600 -4.7599 -4.5703 -4.5669 -4.5609 -4.5580 -4.1401 -4.1380 -4.1122 -4.1116 -3.9689 -3.9661 -3.9643 -3.9625 -3.8148 -3.8143 -3.6134 -3.6127 -2.1967 -2.1924 -2.1511 -2.1431 -2.0983 -2.0916 -1.9550 -1.9467 -1.8292 -1.8285 -1.6909 -1.6906 -1.6387 -1.6373 -1.5885 -1.5879 -1.4476 -1.4442 -1.3647 -1.3640 -1.2515 -1.2490 -1.1675 -1.1648 -1.1608 -1.1590 -1.1018 -1.1002 -1.0230 -1.0184 -0.8749 -0.8722 -0.7930 -0.7864 -0.5111 -0.5074 -0.4854 -0.4847 -0.3487 -0.3481 -0.2973 -0.2970 -0.1770 -0.1753 -0.0754 -0.0749 0.0162 0.0169 0.5247 0.5270 0.5327 0.5366 0.5686 0.5712 0.8128 0.8178 0.8692 0.8703 0.9553 0.9627 1.0873 1.0936 1.0959 1.1022 5.5175 5.5178 6.6335 6.6336 7.0365 7.0382 7.1342 7.1367 8.9501 8.9531 9.1954 9.1966 9.6731 9.6774 9.7336 9.7392 9.9330 9.9358 9.9560 9.9590 10.2725 10.2726 10.3765 10.3872 10.4733 10.4748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 13478 PWs) bands (ev): -18.2364 -18.2364 -18.2362 -18.2362 -17.7539 -17.7539 -17.7520 -17.7520 -17.3819 -17.3819 -17.3788 -17.3788 -16.7528 -16.7528 -16.7514 -16.7514 -16.4804 -16.4804 -16.4783 -16.4783 -16.4764 -16.4764 -16.4762 -16.4762 -16.0262 -16.0262 -16.0228 -16.0228 -15.8526 -15.8526 -15.8524 -15.8524 -7.7936 -7.7936 -7.7933 -7.7933 -6.4839 -6.4839 -6.4787 -6.4787 -6.1637 -6.1637 -6.1598 -6.1598 -5.0877 -5.0877 -5.0871 -5.0871 -4.3599 -4.3599 -4.3564 -4.3564 -4.3357 -4.3357 -4.3331 -4.3331 -4.0257 -4.0257 -4.0232 -4.0232 -3.7512 -3.7512 -3.7507 -3.7507 -2.1824 -2.1824 -2.1736 -2.1736 -2.0564 -2.0564 -2.0480 -2.0480 -1.6431 -1.6431 -1.6426 -1.6426 -1.4700 -1.4700 -1.4693 -1.4693 -1.4094 -1.4094 -1.4048 -1.4048 -1.2983 -1.2983 -1.2909 -1.2909 -1.2808 -1.2808 -1.2738 -1.2738 -0.7855 -0.7855 -0.7836 -0.7836 -0.5614 -0.5614 -0.5505 -0.5505 -0.4540 -0.4540 -0.4531 -0.4531 -0.2841 -0.2841 -0.2827 -0.2827 0.0037 0.0037 0.0055 0.0055 0.4967 0.4967 0.4974 0.4974 0.7020 0.7020 0.7056 0.7056 0.8096 0.8096 0.8110 0.8110 1.0694 1.0694 1.0769 1.0769 6.0743 6.0743 6.0749 6.0749 7.1323 7.1323 7.1349 7.1349 8.9447 8.9447 8.9474 8.9474 9.6870 9.6870 9.6911 9.6911 10.1069 10.1069 10.1076 10.1076 10.3103 10.3103 10.3157 10.3157 10.4992 10.5000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 13475 PWs) bands (ev): -18.3522 -18.3521 -17.9917 -17.9916 -17.9094 -17.9089 -17.7898 -17.7888 -17.3499 -17.3482 -17.2189 -17.2186 -17.0484 -17.0469 -16.6049 -16.6040 -16.4829 -16.4821 -16.4807 -16.4797 -16.4732 -16.4730 -16.4685 -16.4680 -16.0153 -16.0149 -16.0071 -16.0035 -15.8741 -15.8720 -15.8473 -15.8464 -8.1122 -8.1120 -7.1116 -7.1112 -7.0218 -7.0202 -6.6792 -6.6768 -5.9663 -5.9651 -5.6688 -5.6670 -5.5979 -5.5961 -4.8001 -4.7997 -4.5558 -4.5553 -4.4952 -4.4949 -4.1771 -4.1765 -4.1755 -4.1748 -4.0423 -4.0420 -3.9965 -3.9959 -3.8547 -3.8540 -3.7063 -3.7055 -2.2185 -2.2173 -2.0965 -2.0944 -2.0632 -2.0600 -1.9649 -1.9609 -1.7859 -1.7844 -1.7672 -1.7641 -1.5779 -1.5761 -1.5369 -1.5359 -1.4439 -1.4404 -1.3182 -1.3158 -1.2819 -1.2782 -1.2265 -1.2229 -1.1822 -1.1756 -1.0877 -1.0830 -0.9100 -0.9067 -0.8099 -0.8060 -0.7162 -0.7146 -0.5246 -0.5215 -0.4994 -0.4960 -0.4289 -0.4238 -0.3278 -0.3230 -0.1522 -0.1486 -0.0600 -0.0590 0.0409 0.0447 0.4650 0.4685 0.5427 0.5441 0.6217 0.6253 0.7249 0.7314 0.7901 0.7929 0.9360 0.9413 1.0826 1.0875 1.1004 1.1048 5.7174 5.7178 6.5879 6.5882 6.9427 6.9432 7.1406 7.1424 8.9324 8.9357 9.1520 9.1528 9.4621 9.4642 9.6507 9.6541 9.9440 9.9469 10.1786 10.1795 10.2618 10.2689 10.3096 10.3155 10.4862 10.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 13498 PWs) bands (ev): -18.1937 -18.1937 -18.1935 -18.1935 -17.8759 -17.8759 -17.8750 -17.8750 -17.2524 -17.2524 -17.2502 -17.2502 -16.8078 -16.8078 -16.8064 -16.8064 -16.4794 -16.4794 -16.4779 -16.4779 -16.4728 -16.4728 -16.4707 -16.4707 -16.0257 -16.0257 -16.0222 -16.0222 -15.8541 -15.8541 -15.8526 -15.8526 -7.6863 -7.6863 -7.6858 -7.6858 -6.9089 -6.9089 -6.9071 -6.9071 -5.7352 -5.7352 -5.7341 -5.7341 -5.0999 -5.0999 -5.0984 -5.0984 -4.4053 -4.4053 -4.4010 -4.4010 -4.2879 -4.2879 -4.2850 -4.2850 -4.0908 -4.0908 -4.0877 -4.0877 -3.8285 -3.8285 -3.8276 -3.8276 -2.1954 -2.1954 -2.1911 -2.1911 -1.9301 -1.9301 -1.9273 -1.9273 -1.7804 -1.7804 -1.7762 -1.7762 -1.5265 -1.5265 -1.5235 -1.5235 -1.4027 -1.4027 -1.4014 -1.4014 -1.2704 -1.2704 -1.2642 -1.2642 -1.1584 -1.1584 -1.1505 -1.1505 -0.7447 -0.7447 -0.7443 -0.7443 -0.5924 -0.5924 -0.5842 -0.5842 -0.4570 -0.4570 -0.4506 -0.4506 -0.2825 -0.2825 -0.2759 -0.2759 -0.0142 -0.0142 -0.0122 -0.0122 0.4904 0.4904 0.4969 0.4969 0.6569 0.6569 0.6591 0.6591 0.8134 0.8134 0.8199 0.8199 1.0880 1.0880 1.0942 1.0942 6.1912 6.1912 6.1918 6.1918 7.0328 7.0328 7.0348 7.0348 8.9596 8.9596 8.9618 8.9618 9.5496 9.5496 9.5530 9.5530 10.0180 10.0180 10.0237 10.0237 10.3102 10.3102 10.3160 10.3160 10.4490 10.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 13512 PWs) bands (ev): -18.1038 -18.1038 -18.1038 -18.1038 -18.0190 -18.0190 -18.0190 -18.0190 -17.1175 -17.1175 -17.1175 -17.1175 -16.8921 -16.8921 -16.8921 -16.8921 -16.4782 -16.4782 -16.4782 -16.4782 -16.4677 -16.4677 -16.4677 -16.4677 -16.0234 -16.0234 -16.0234 -16.0234 -15.8542 -15.8542 -15.8542 -15.8542 -7.4261 -7.4261 -7.4261 -7.4261 -7.3202 -7.3202 -7.3202 -7.3202 -5.3842 -5.3842 -5.3842 -5.3842 -5.1975 -5.1975 -5.1975 -5.1975 -4.3977 -4.3977 -4.3977 -4.3977 -4.3182 -4.3182 -4.3182 -4.3182 -4.0950 -4.0950 -4.0950 -4.0950 -3.9368 -3.9368 -3.9368 -3.9368 -2.0774 -2.0774 -2.0774 -2.0774 -2.0636 -2.0636 -2.0636 -2.0636 -1.7337 -1.7337 -1.7337 -1.7337 -1.5911 -1.5911 -1.5911 -1.5911 -1.4045 -1.4045 -1.4045 -1.4045 -1.2500 -1.2500 -1.2500 -1.2500 -0.9987 -0.9987 -0.9987 -0.9987 -0.8295 -0.8295 -0.8295 -0.8295 -0.5475 -0.5475 -0.5475 -0.5475 -0.4984 -0.4984 -0.4984 -0.4984 -0.1526 -0.1526 -0.1526 -0.1526 -0.0999 -0.0999 -0.0999 -0.0999 0.4765 0.4765 0.4765 0.4765 0.5869 0.5869 0.5869 0.5869 0.8447 0.8447 0.8447 0.8447 1.1101 1.1101 1.1101 1.1101 6.3599 6.3599 6.3599 6.3599 6.8799 6.8799 6.8799 6.8799 8.9787 8.9787 8.9787 8.9787 9.3719 9.3719 9.3719 9.3719 10.1417 10.1417 10.1417 10.1417 10.2692 10.2692 10.2692 10.2692 10.5122 10.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 13475 PWs) bands (ev): -18.3017 -18.3016 -17.9963 -17.9960 -17.9441 -17.9441 -17.8906 -17.8900 -17.2588 -17.2582 -17.1658 -17.1653 -17.0412 -17.0397 -16.6756 -16.6754 -16.4804 -16.4789 -16.4787 -16.4758 -16.4714 -16.4687 -16.4683 -16.4656 -16.0158 -16.0143 -16.0063 -16.0030 -15.8722 -15.8698 -15.8518 -15.8508 -7.9808 -7.9806 -7.1379 -7.1379 -7.0715 -7.0711 -7.0303 -7.0300 -5.6230 -5.6224 -5.5875 -5.5867 -5.5291 -5.5277 -4.8236 -4.8231 -4.5035 -4.5032 -4.4985 -4.4977 -4.2228 -4.2223 -4.2160 -4.2157 -4.0987 -4.0984 -4.0223 -4.0220 -3.9083 -3.9074 -3.7880 -3.7871 -2.1706 -2.1700 -2.1421 -2.1403 -2.1141 -2.1132 -1.9250 -1.9217 -1.7335 -1.7310 -1.7172 -1.7167 -1.6630 -1.6625 -1.4399 -1.4393 -1.4334 -1.4293 -1.3683 -1.3675 -1.3233 -1.3178 -1.2463 -1.2408 -1.1078 -1.1013 -0.9671 -0.9570 -0.8773 -0.8732 -0.8654 -0.8619 -0.6151 -0.6118 -0.5795 -0.5783 -0.5371 -0.5309 -0.4618 -0.4581 -0.3596 -0.3570 -0.1405 -0.1358 -0.0783 -0.0767 0.0243 0.0273 0.4730 0.4767 0.4905 0.5015 0.6353 0.6445 0.7229 0.7242 0.7724 0.7753 0.9524 0.9571 1.0948 1.0983 1.1003 1.1049 5.8860 5.8866 6.5916 6.5925 6.8631 6.8639 7.0919 7.0938 8.9433 8.9466 9.1599 9.1609 9.3962 9.3988 9.4891 9.4906 9.8958 9.8983 10.0827 10.0839 10.3403 10.3475 10.3862 10.3877 10.3983 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 13478 PWs) bands (ev): -18.1600 -18.1600 -18.1598 -18.1598 -17.9377 -17.9377 -17.9371 -17.9371 -17.1848 -17.1848 -17.1832 -17.1832 -16.8594 -16.8594 -16.8581 -16.8581 -16.4761 -16.4761 -16.4737 -16.4737 -16.4698 -16.4698 -16.4669 -16.4669 -16.0106 -16.0106 -16.0077 -16.0077 -15.8632 -15.8632 -15.8617 -15.8617 -7.6129 -7.6129 -7.6125 -7.6125 -7.0921 -7.0921 -7.0908 -7.0908 -5.5313 -5.5313 -5.5304 -5.5304 -5.0854 -5.0854 -5.0841 -5.0841 -4.3976 -4.3976 -4.3941 -4.3941 -4.3286 -4.3286 -4.3262 -4.3262 -4.1132 -4.1132 -4.1107 -4.1107 -3.9038 -3.9038 -3.9030 -3.9030 -2.1999 -2.1999 -2.1971 -2.1971 -1.9449 -1.9449 -1.9437 -1.9437 -1.7956 -1.7956 -1.7913 -1.7913 -1.4995 -1.4995 -1.4962 -1.4962 -1.3640 -1.3640 -1.3589 -1.3589 -1.3008 -1.3008 -1.2975 -1.2975 -1.0372 -1.0372 -1.0317 -1.0317 -0.7885 -0.7885 -0.7853 -0.7853 -0.6390 -0.6390 -0.6339 -0.6339 -0.4632 -0.4632 -0.4592 -0.4592 -0.3116 -0.3116 -0.3103 -0.3103 -0.0514 -0.0514 -0.0503 -0.0503 0.4952 0.4952 0.4992 0.4992 0.6648 0.6648 0.6690 0.6690 0.8717 0.8717 0.8778 0.8778 1.1017 1.1017 1.1066 1.1066 6.2895 6.2895 6.2905 6.2905 6.9466 6.9466 6.9487 6.9487 9.0042 9.0042 9.0070 9.0070 9.4260 9.4260 9.4294 9.4294 9.9209 9.9209 9.9227 9.9227 10.3114 10.3114 10.3162 10.3162 10.4818 10.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 13472 PWs) bands (ev): -18.0910 -18.0910 -18.0908 -18.0908 -18.0309 -18.0309 -18.0306 -18.0306 -17.0932 -17.0932 -17.0932 -17.0932 -16.9368 -16.9368 -16.9364 -16.9364 -16.4724 -16.4724 -16.4709 -16.4709 -16.4667 -16.4667 -16.4643 -16.4643 -15.9932 -15.9932 -15.9915 -15.9915 -15.8742 -15.8742 -15.8731 -15.8731 -7.4329 -7.4329 -7.4327 -7.4327 -7.3591 -7.3591 -7.3589 -7.3589 -5.2810 -5.2810 -5.2809 -5.2809 -5.1299 -5.1299 -5.1296 -5.1296 -4.4061 -4.4061 -4.4057 -4.4057 -4.3534 -4.3534 -4.3517 -4.3517 -4.1253 -4.1253 -4.1245 -4.1245 -3.9952 -3.9952 -3.9949 -3.9949 -2.1289 -2.1289 -2.1282 -2.1282 -2.1206 -2.1206 -2.1190 -2.1190 -1.6689 -1.6689 -1.6682 -1.6682 -1.5299 -1.5299 -1.5285 -1.5285 -1.3336 -1.3336 -1.3321 -1.3321 -1.2578 -1.2578 -1.2550 -1.2550 -0.9459 -0.9459 -0.9440 -0.9440 -0.8815 -0.8815 -0.8785 -0.8785 -0.6106 -0.6106 -0.6081 -0.6081 -0.5505 -0.5505 -0.5475 -0.5475 -0.2819 -0.2819 -0.2804 -0.2804 -0.1384 -0.1384 -0.1368 -0.1368 0.5700 0.5700 0.5713 0.5713 0.6207 0.6207 0.6249 0.6249 0.9337 0.9337 0.9374 0.9374 1.1098 1.1098 1.1114 1.1114 6.4381 6.4381 6.4390 6.4390 6.8096 6.8096 6.8109 6.8109 9.0544 9.0544 9.0552 9.0552 9.2963 9.2963 9.2975 9.2975 9.9127 9.9127 9.9143 9.9143 10.2304 10.2304 10.2329 10.2329 10.4560 10.4569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 13416 PWs) bands (ev): -18.0608 -18.0608 -18.0601 -18.0601 -18.0601 -18.0601 -18.0601 -18.0601 -17.0247 -17.0247 -17.0242 -17.0242 -17.0242 -17.0242 -17.0242 -17.0242 -16.4661 -16.4661 -16.4661 -16.4661 -16.4661 -16.4661 -16.4610 -16.4610 -15.9302 -15.9302 -15.9263 -15.9263 -15.9263 -15.9263 -15.9263 -15.9263 -7.4182 -7.4182 -7.4177 -7.4177 -7.4177 -7.4177 -7.4177 -7.4177 -5.1124 -5.1124 -5.1115 -5.1115 -5.1115 -5.1115 -5.1115 -5.1115 -4.4099 -4.4099 -4.4099 -4.4099 -4.4099 -4.4099 -4.4068 -4.4068 -4.1048 -4.1048 -4.1042 -4.1042 -4.1042 -4.1042 -4.1042 -4.1042 -2.1776 -2.1776 -2.1776 -2.1776 -2.1776 -2.1776 -2.1751 -2.1751 -1.5266 -1.5266 -1.5266 -1.5266 -1.5266 -1.5266 -1.5192 -1.5192 -1.2681 -1.2681 -1.2561 -1.2561 -1.2561 -1.2561 -1.2561 -1.2561 -0.8171 -0.8171 -0.8119 -0.8119 -0.8119 -0.8119 -0.8119 -0.8119 -0.7930 -0.7930 -0.7930 -0.7930 -0.7930 -0.7930 -0.7848 -0.7848 -0.2368 -0.2368 -0.2335 -0.2335 -0.2335 -0.2335 -0.2335 -0.2335 0.6516 0.6516 0.6516 0.6516 0.6516 0.6516 0.6590 0.6590 1.0578 1.0578 1.0645 1.0645 1.0645 1.0645 1.0645 1.0645 6.6262 6.6262 6.6294 6.6294 6.6294 6.6294 6.6294 6.6294 9.1874 9.1874 9.1874 9.1874 9.1874 9.1874 9.1877 9.1877 9.8783 9.8783 9.8796 9.8796 9.8796 9.8796 9.8796 9.8796 10.6835 10.6865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 13498 PWs) bands (ev): -18.1937 -18.1937 -18.1935 -18.1935 -17.8759 -17.8759 -17.8751 -17.8751 -17.2523 -17.2523 -17.2503 -17.2503 -16.8079 -16.8079 -16.8062 -16.8062 -16.4810 -16.4810 -16.4788 -16.4788 -16.4717 -16.4717 -16.4693 -16.4693 -16.0252 -16.0252 -16.0228 -16.0228 -15.8536 -15.8536 -15.8531 -15.8531 -7.6863 -7.6863 -7.6858 -7.6858 -6.9088 -6.9088 -6.9070 -6.9070 -5.7352 -5.7352 -5.7343 -5.7343 -5.1002 -5.1002 -5.0993 -5.0993 -4.3739 -4.3739 -4.3728 -4.3728 -4.3311 -4.3311 -4.3306 -4.3306 -4.0657 -4.0657 -4.0636 -4.0636 -3.8386 -3.8386 -3.8380 -3.8380 -2.1934 -2.1934 -2.1901 -2.1901 -1.9040 -1.9040 -1.8993 -1.8993 -1.8153 -1.8153 -1.8141 -1.8141 -1.5283 -1.5283 -1.5259 -1.5259 -1.4025 -1.4025 -1.4007 -1.4007 -1.2898 -1.2898 -1.2879 -1.2879 -1.0614 -1.0614 -1.0573 -1.0573 -0.8596 -0.8596 -0.8565 -0.8565 -0.5379 -0.5379 -0.5339 -0.5339 -0.4751 -0.4751 -0.4697 -0.4697 -0.2515 -0.2515 -0.2493 -0.2493 -0.0254 -0.0254 -0.0233 -0.0233 0.4941 0.4941 0.5005 0.5005 0.6468 0.6468 0.6535 0.6535 0.8167 0.8167 0.8218 0.8218 1.0891 1.0891 1.0941 1.0941 6.1911 6.1911 6.1922 6.1922 7.0324 7.0324 7.0347 7.0347 8.9673 8.9673 8.9702 8.9702 9.5018 9.5018 9.5059 9.5059 10.1480 10.1480 10.1507 10.1507 10.2625 10.2625 10.2689 10.2689 10.4616 10.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4116 ev ! total energy = -612.10111109 Ry Harris-Foulkes estimate = -612.10111110 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -399.42555581 Ry hartree contribution = 261.64482178 Ry xc contribution = -171.76871013 Ry ewald contribution = -302.55166693 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file SiO2.save init_run : 8.80s CPU 5.26s WALL ( 1 calls) electrons : 513.36s CPU 348.17s WALL ( 1 calls) Called by init_run: wfcinit : 7.37s CPU 4.39s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 393.27s CPU 282.92s WALL ( 29 calls) sum_band : 100.31s CPU 52.86s WALL ( 29 calls) v_of_rho : 0.83s CPU 0.43s WALL ( 30 calls) v_h : 0.06s CPU 0.03s WALL ( 30 calls) v_xc : 0.77s CPU 0.40s WALL ( 30 calls) newd : 17.94s CPU 10.52s WALL ( 30 calls) mix_rho : 0.80s CPU 0.42s WALL ( 29 calls) Called by c_bands: init_us_2 : 2.45s CPU 1.28s WALL ( 649 calls) cegterg : 366.82s CPU 269.18s WALL ( 319 calls) Called by sum_band: sum_band:bec : 12.59s CPU 6.37s WALL ( 319 calls) addusdens : 7.84s CPU 5.12s WALL ( 29 calls) Called by *egterg: h_psi : 243.14s CPU 155.15s WALL ( 1148 calls) s_psi : 31.99s CPU 25.92s WALL ( 1148 calls) g_psi : 0.39s CPU 0.38s WALL ( 818 calls) cdiaghg : 49.14s CPU 48.98s WALL ( 1137 calls) cegterg:over : 14.25s CPU 14.21s WALL ( 818 calls) cegterg:upda : 12.50s CPU 11.57s WALL ( 818 calls) cegterg:last : 4.54s CPU 4.58s WALL ( 319 calls) cdiaghg:chol : 3.14s CPU 3.15s WALL ( 1137 calls) cdiaghg:inve : 2.36s CPU 2.37s WALL ( 1137 calls) cdiaghg:para : 4.39s CPU 4.44s WALL ( 2274 calls) Called by h_psi: h_psi:vloc : 170.77s CPU 104.13s WALL ( 1148 calls) h_psi:vnl : 70.71s CPU 49.84s WALL ( 1148 calls) add_vuspsi : 35.44s CPU 25.37s WALL ( 1148 calls) General routines calbec : 57.50s CPU 35.81s WALL ( 1467 calls) fft : 1.88s CPU 1.00s WALL ( 914 calls) ffts : 0.22s CPU 0.12s WALL ( 236 calls) fftw : 204.89s CPU 119.15s WALL ( 612168 calls) interpolate : 0.63s CPU 0.33s WALL ( 236 calls) Parallel routines fft_scatter : 80.30s CPU 51.67s WALL ( 613318 calls) PWSCF : 8m46.94s CPU 6m 8.51s WALL This run was terminated on: 1:29:42 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=