Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:38 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 167 97 27 6619 2917 427 Max 169 98 28 6622 2934 430 Sum 6049 3521 973 238323 105365 15395 bravais-lattice index = 14 lattice parameter (alat) = 15.3337 a.u. unit-cell volume = 2419.7465 (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)= 15.333747 celldm(2)= 1.000000 celldm(3)= 0.671158 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 0.671158 ) 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 1.489961 ) 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) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3355792 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3355792 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3355792 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3355792 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3355792 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3355792 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3355792 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3355792 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3724903), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7449807), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3724903), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7449807), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3724903), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7449807), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 238323 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 105365 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 734, 154) NL pseudopotentials 2.78 Mb ( 367, 496) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6622) G-vector shells 0.02 Mb ( 3054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.90 Mb ( 734, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 1.98 Mb ( 16200, 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 6.1 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 20.4 secs total energy = -609.32549164 Ry Harris-Foulkes estimate = -613.93836000 Ry estimated scf accuracy < 6.50890683 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-03, avg # of iterations = 3.8 total cpu time spent up to now is 34.4 secs total energy = -611.05117101 Ry Harris-Foulkes estimate = -613.64740470 Ry estimated scf accuracy < 5.19848216 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-03, avg # of iterations = 1.1 total cpu time spent up to now is 41.8 secs total energy = -611.08387406 Ry Harris-Foulkes estimate = -611.50003828 Ry estimated scf accuracy < 0.69472670 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 5.0 total cpu time spent up to now is 58.8 secs total energy = -612.10428383 Ry Harris-Foulkes estimate = -612.57190831 Ry estimated scf accuracy < 1.43903345 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.3 secs total energy = -611.88842323 Ry Harris-Foulkes estimate = -612.14437326 Ry estimated scf accuracy < 0.55982801 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 3.4 total cpu time spent up to now is 78.5 secs total energy = -612.11396236 Ry Harris-Foulkes estimate = -612.14250950 Ry estimated scf accuracy < 0.04491875 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 7.3 total cpu time spent up to now is 95.3 secs total energy = -612.12979957 Ry Harris-Foulkes estimate = -612.13415286 Ry estimated scf accuracy < 0.00880258 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-06, avg # of iterations = 3.7 total cpu time spent up to now is 104.3 secs total energy = -612.13033182 Ry Harris-Foulkes estimate = -612.13079063 Ry estimated scf accuracy < 0.00100850 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-07, avg # of iterations = 7.3 total cpu time spent up to now is 124.1 secs total energy = -612.13154245 Ry Harris-Foulkes estimate = -612.13196804 Ry estimated scf accuracy < 0.00088524 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 2.1 total cpu time spent up to now is 132.1 secs total energy = -612.13156088 Ry Harris-Foulkes estimate = -612.13161640 Ry estimated scf accuracy < 0.00011413 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 4.0 total cpu time spent up to now is 146.8 secs total energy = -612.13167255 Ry Harris-Foulkes estimate = -612.13175070 Ry estimated scf accuracy < 0.00013274 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 3.9 total cpu time spent up to now is 156.7 secs total energy = -612.13170269 Ry Harris-Foulkes estimate = -612.13170362 Ry estimated scf accuracy < 0.00000210 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 4.0 total cpu time spent up to now is 171.7 secs total energy = -612.13171136 Ry Harris-Foulkes estimate = -612.13171187 Ry estimated scf accuracy < 0.00000102 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 180.4 secs total energy = -612.13171190 Ry Harris-Foulkes estimate = -612.13171150 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 4.0 total cpu time spent up to now is 195.5 secs total energy = -612.13171130 Ry Harris-Foulkes estimate = -612.13171216 Ry estimated scf accuracy < 0.00000186 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 4.0 total cpu time spent up to now is 210.8 secs total energy = -612.13171162 Ry Harris-Foulkes estimate = -612.13171161 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 4.8 total cpu time spent up to now is 223.0 secs total energy = -612.13171161 Ry Harris-Foulkes estimate = -612.13171162 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 230.6 secs total energy = -612.13171160 Ry Harris-Foulkes estimate = -612.13171161 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 240.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13171 PWs) bands (ev): -18.6914 -18.6914 -18.2593 -18.2593 -17.7447 -17.7447 -17.7431 -17.7431 -17.2519 -17.2519 -17.0572 -17.0572 -16.8281 -16.8281 -16.6162 -16.6162 -16.4045 -16.4045 -16.3981 -16.3981 -16.3972 -16.3972 -16.2973 -16.2973 -16.2324 -16.2324 -16.1749 -16.1749 -16.1730 -16.1730 -15.8903 -15.8903 -7.8188 -7.8188 -7.8172 -7.8172 -6.5850 -6.5850 -6.5506 -6.5506 -6.5101 -6.5101 -6.5051 -6.5051 -4.6462 -4.6462 -4.6439 -4.6439 -4.2081 -4.2081 -4.0722 -4.0722 -3.9654 -3.9654 -3.9641 -3.9641 -3.6177 -3.6177 -3.5776 -3.5776 -3.5760 -3.5760 -3.5678 -3.5678 -3.2095 -3.2095 -3.1487 -3.1487 -2.4677 -2.4677 -2.3367 -2.3367 -2.1233 -2.1233 -2.1127 -2.1127 -1.2423 -1.2423 -1.2385 -1.2385 -1.1486 -1.1486 -1.1401 -1.1401 -1.1011 -1.1011 -1.0166 -1.0166 -0.9323 -0.9323 -0.9224 -0.9224 -0.6999 -0.6999 -0.6948 -0.6948 -0.3586 -0.3586 -0.2618 -0.2618 -0.0607 -0.0607 0.0572 0.0572 0.0843 0.0843 0.0858 0.0858 0.1022 0.1022 0.2539 0.2539 0.3280 0.3280 0.3368 0.3368 0.3468 0.3468 0.7332 0.7332 1.1267 1.1267 1.1854 1.1854 1.1939 1.1939 1.3280 1.3280 6.3143 6.3143 8.0840 8.0840 8.8006 8.8006 9.0546 9.0546 9.0593 9.0593 9.0806 9.0806 9.6609 9.6609 10.0146 10.0146 10.1724 10.1724 10.1736 10.1736 10.1900 10.1900 10.1921 10.1921 10.3187 10.3187 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 0.3725 ( 13154 PWs) bands (ev): -18.5471 -18.5471 -18.1255 -18.1255 -17.6386 -17.6386 -17.6372 -17.6372 -17.6080 -17.6080 -17.3076 -17.3076 -16.7777 -16.7777 -16.6723 -16.6723 -16.6714 -16.6714 -16.5615 -16.5615 -16.2799 -16.2799 -16.2588 -16.2588 -16.1821 -16.1821 -16.0415 -16.0415 -16.0407 -16.0407 -15.9289 -15.9289 -7.5619 -7.5619 -7.5601 -7.5601 -6.5075 -6.5075 -6.5032 -6.5032 -6.2488 -6.2488 -6.2218 -6.2218 -4.6808 -4.6808 -4.6792 -4.6792 -4.5586 -4.5586 -4.4871 -4.4871 -4.1140 -4.1140 -4.1119 -4.1119 -3.6854 -3.6854 -3.6851 -3.6851 -3.6082 -3.6082 -3.2603 -3.2603 -3.2480 -3.2480 -2.7798 -2.7798 -2.3832 -2.3832 -2.2429 -2.2429 -2.0654 -2.0654 -2.0580 -2.0580 -1.4402 -1.4402 -1.4381 -1.4381 -1.4067 -1.4067 -1.2837 -1.2837 -1.2768 -1.2768 -0.9915 -0.9915 -0.8880 -0.8880 -0.8852 -0.8852 -0.8236 -0.8236 -0.5292 -0.5292 -0.5127 -0.5127 -0.5113 -0.5113 -0.1284 -0.1284 0.0554 0.0554 0.0628 0.0628 0.0835 0.0835 0.0850 0.0850 0.3150 0.3150 0.3256 0.3256 0.3316 0.3316 0.3610 0.3610 0.6103 0.6103 1.0272 1.0272 1.1397 1.1397 1.1604 1.1604 1.1661 1.1661 6.7677 6.7677 8.1244 8.1244 9.2538 9.2538 9.3493 9.3493 9.3727 9.3727 9.3768 9.3768 9.8857 9.8857 9.9009 9.9009 9.9018 9.9018 10.0448 10.0448 10.5957 10.5957 10.6199 10.6199 10.7677 10.7678 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 0.0000-0.7450 ( 13222 PWs) bands (ev): -18.1477 -18.1477 -18.1477 -18.1477 -17.7635 -17.7635 -17.7635 -17.7635 -17.4762 -17.4762 -17.4762 -17.4762 -16.9298 -16.9298 -16.9298 -16.9298 -16.6592 -16.6592 -16.6592 -16.6592 -16.1878 -16.1878 -16.1878 -16.1878 -16.0553 -16.0553 -16.0553 -16.0553 -15.9788 -15.9788 -15.9788 -15.9788 -7.2379 -7.2379 -7.2379 -7.2379 -6.5407 -6.5407 -6.5407 -6.5407 -5.4143 -5.4143 -5.4143 -5.4143 -5.3887 -5.3887 -5.3887 -5.3887 -4.6927 -4.6927 -4.6927 -4.6927 -4.3817 -4.3817 -4.3817 -4.3817 -3.7056 -3.7056 -3.7056 -3.7056 -3.4547 -3.4547 -3.4547 -3.4547 -2.6202 -2.6202 -2.6202 -2.6202 -2.0673 -2.0673 -2.0673 -2.0673 -1.9285 -1.9285 -1.9285 -1.9285 -1.8244 -1.8244 -1.8244 -1.8244 -1.6090 -1.6090 -1.6090 -1.6090 -1.2979 -1.2979 -1.2979 -1.2979 -0.9473 -0.9473 -0.9473 -0.9473 -0.8723 -0.8723 -0.8723 -0.8723 -0.2153 -0.2153 -0.2153 -0.2153 -0.1825 -0.1825 -0.1825 -0.1825 -0.0546 -0.0546 -0.0546 -0.0546 0.1403 0.1403 0.1403 0.1403 0.3456 0.3456 0.3456 0.3456 0.7530 0.7530 0.7530 0.7530 0.7899 0.7899 0.7899 0.7899 1.1362 1.1362 1.1362 1.1362 7.6712 7.6712 7.6712 7.6712 9.5140 9.5140 9.5140 9.5140 9.7146 9.7146 9.7146 9.7146 9.9629 9.9629 9.9629 9.9629 10.0373 10.0373 10.0373 10.0373 10.3029 10.3029 10.3029 10.3029 10.7438 10.7438 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 0.3333-0.0000 ( 13156 PWs) bands (ev): -18.6179 -18.6179 -18.4054 -18.4054 -17.7564 -17.7564 -17.6542 -17.6542 -17.1974 -17.1974 -17.0754 -17.0754 -16.7798 -16.7798 -16.6087 -16.6087 -16.4889 -16.4889 -16.4441 -16.4441 -16.4150 -16.4150 -16.3980 -16.3980 -16.2229 -16.2229 -16.1117 -16.1117 -16.0846 -16.0846 -15.8993 -15.8993 -7.7911 -7.7911 -7.7787 -7.7787 -6.8529 -6.8529 -6.5782 -6.5782 -6.5742 -6.5742 -6.2326 -6.2326 -4.6461 -4.6461 -4.5898 -4.5898 -4.2076 -4.2076 -4.0618 -4.0618 -3.9932 -3.9932 -3.9324 -3.9324 -3.7123 -3.7123 -3.6143 -3.6143 -3.5989 -3.5989 -3.4679 -3.4679 -3.2833 -3.2833 -3.1179 -3.1179 -2.4499 -2.4499 -2.2238 -2.2238 -2.0337 -2.0337 -1.9644 -1.9644 -1.3579 -1.3579 -1.2752 -1.2752 -1.2629 -1.2629 -1.1937 -1.1937 -1.0899 -1.0899 -1.0421 -1.0421 -0.9451 -0.9451 -0.9308 -0.9308 -0.7706 -0.7706 -0.6950 -0.6950 -0.6149 -0.6149 -0.2420 -0.2420 0.0584 0.0584 0.0926 0.0926 0.0992 0.0992 0.2253 0.2253 0.2768 0.2768 0.2899 0.2899 0.3074 0.3074 0.3387 0.3387 0.3523 0.3523 0.6924 0.6924 0.8901 0.8901 1.2138 1.2138 1.2426 1.2426 1.3052 1.3052 6.7511 6.7511 7.8153 7.8153 8.4023 8.4023 8.9957 8.9957 9.0938 9.0938 9.5285 9.5285 9.6346 9.6346 9.8053 9.8053 10.0831 10.0831 10.2085 10.2085 10.2338 10.2338 10.3407 10.3407 10.3744 10.3744 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 0.3333 0.3725 ( 13161 PWs) bands (ev): -18.4756 -18.4756 -18.2702 -18.2702 -17.6953 -17.6953 -17.5374 -17.5374 -17.5258 -17.5258 -17.3134 -17.3134 -16.8439 -16.8439 -16.7907 -16.7907 -16.5584 -16.5584 -16.4224 -16.4224 -16.3697 -16.3697 -16.2813 -16.2813 -16.2205 -16.2205 -16.0399 -16.0399 -15.9990 -15.9990 -15.9361 -15.9361 -7.5081 -7.5081 -7.5028 -7.5028 -6.7564 -6.7564 -6.6046 -6.6046 -6.2391 -6.2391 -6.0165 -6.0165 -4.6837 -4.6837 -4.6306 -4.6306 -4.4810 -4.4810 -4.4603 -4.4603 -4.1974 -4.1974 -4.1412 -4.1412 -3.7958 -3.7958 -3.7324 -3.7324 -3.5485 -3.5485 -3.2366 -3.2366 -3.1364 -3.1364 -2.8892 -2.8892 -2.3623 -2.3623 -2.1463 -2.1463 -1.9613 -1.9613 -1.8672 -1.8672 -1.5784 -1.5784 -1.4770 -1.4770 -1.4694 -1.4694 -1.3471 -1.3471 -1.2332 -1.2332 -1.0030 -1.0030 -0.9554 -0.9554 -0.8926 -0.8926 -0.8895 -0.8895 -0.7911 -0.7911 -0.5127 -0.5127 -0.4397 -0.4397 -0.1086 -0.1086 0.0217 0.0217 0.1125 0.1125 0.1390 0.1390 0.2068 0.2068 0.2681 0.2681 0.3555 0.3555 0.4884 0.4884 0.4934 0.4934 0.5443 0.5443 0.8333 0.8333 1.1253 1.1253 1.1574 1.1574 1.1767 1.1767 7.1601 7.1601 8.1581 8.1581 8.4414 8.4414 9.1749 9.1749 9.4076 9.4076 9.7652 9.7652 9.8511 9.8511 9.9506 9.9506 10.0714 10.0714 10.2239 10.2239 10.2787 10.2787 10.5025 10.5025 10.5669 10.5669 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 0.3333-0.7450 ( 13140 PWs) bands (ev): -18.0850 -18.0850 -18.0846 -18.0846 -17.9104 -17.9104 -17.9098 -17.9098 -17.3148 -17.3148 -17.3146 -17.3146 -17.0827 -17.0827 -17.0819 -17.0819 -16.5100 -16.5100 -16.5094 -16.5094 -16.2746 -16.2746 -16.2744 -16.2744 -16.0594 -16.0594 -16.0592 -16.0592 -15.9637 -15.9637 -15.9634 -15.9634 -7.0999 -7.0999 -7.0992 -7.0992 -6.7633 -6.7633 -6.7622 -6.7622 -5.3908 -5.3908 -5.3906 -5.3906 -5.2881 -5.2881 -5.2872 -5.2872 -4.6454 -4.6454 -4.6451 -4.6451 -4.4862 -4.4862 -4.4856 -4.4856 -3.6799 -3.6799 -3.6790 -3.6790 -3.5209 -3.5209 -3.5203 -3.5203 -2.4315 -2.4315 -2.4306 -2.4306 -2.1018 -2.1018 -2.0979 -2.0979 -2.0015 -2.0015 -1.9974 -1.9974 -1.8261 -1.8261 -1.8223 -1.8223 -1.5593 -1.5593 -1.5556 -1.5556 -1.3292 -1.3292 -1.3292 -1.3292 -1.0196 -1.0196 -1.0181 -1.0181 -0.9038 -0.9038 -0.9017 -0.9017 -0.3939 -0.3939 -0.3917 -0.3917 -0.1628 -0.1628 -0.1626 -0.1626 0.0943 0.0943 0.0958 0.0958 0.2971 0.2971 0.3019 0.3019 0.3239 0.3239 0.3276 0.3276 0.6626 0.6626 0.6639 0.6639 0.8429 0.8429 0.8447 0.8447 1.0914 1.0914 1.0925 1.0925 7.9936 7.9936 7.9942 7.9942 8.8625 8.8625 8.8642 8.8642 9.6335 9.6335 9.6348 9.6348 9.9305 9.9305 9.9319 9.9319 10.0581 10.0581 10.0603 10.0603 10.4928 10.4928 10.4933 10.4933 10.9321 10.9345 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 = 0.3333 0.3333-0.0000 ( 13158 PWs) bands (ev): -18.5569 -18.5569 -18.4432 -18.4432 -17.9907 -17.9907 -17.3668 -17.3668 -17.1716 -17.1716 -17.0902 -17.0902 -16.7460 -16.7460 -16.6009 -16.6009 -16.5764 -16.5764 -16.5718 -16.5718 -16.4155 -16.4155 -16.4145 -16.4145 -16.2138 -16.2138 -16.0506 -16.0506 -16.0392 -16.0392 -15.9112 -15.9112 -7.9492 -7.9492 -7.5952 -7.5952 -6.7688 -6.7688 -6.6893 -6.6893 -6.4509 -6.4509 -6.3863 -6.3863 -4.8329 -4.8329 -4.3922 -4.3922 -4.1342 -4.1342 -4.0510 -4.0510 -4.0042 -4.0042 -3.9119 -3.9119 -3.7301 -3.7301 -3.6322 -3.6322 -3.6283 -3.6283 -3.4000 -3.4000 -3.3102 -3.3102 -3.0872 -3.0872 -2.6522 -2.6522 -2.0870 -2.0870 -1.9622 -1.9622 -1.9395 -1.9395 -1.4375 -1.4375 -1.3452 -1.3452 -1.2349 -1.2349 -1.2186 -1.2186 -1.1593 -1.1593 -1.0787 -1.0787 -0.8880 -0.8880 -0.8053 -0.8053 -0.7916 -0.7916 -0.7260 -0.7260 -0.3851 -0.3851 -0.2542 -0.2542 -0.2244 -0.2244 -0.0009 -0.0009 0.0045 0.0045 0.2956 0.2956 0.3097 0.3097 0.3287 0.3287 0.3433 0.3433 0.4107 0.4107 0.5401 0.5401 0.6408 0.6408 0.6966 0.6966 1.2412 1.2412 1.2666 1.2666 1.2861 1.2861 7.0761 7.0761 7.7240 7.7240 8.3802 8.3802 8.5879 8.5879 9.2758 9.2758 9.3501 9.3501 9.4417 9.4417 10.0131 10.0131 10.1692 10.1692 10.2270 10.2270 10.3988 10.3988 10.5379 10.5379 10.5962 10.5962 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 = 0.3333 0.3333 0.3725 ( 13163 PWs) bands (ev): -18.4183 -18.4183 -18.3099 -18.3099 -17.8704 -17.8704 -17.4821 -17.4821 -17.4380 -17.4380 -17.1867 -17.1867 -17.0185 -17.0185 -16.6675 -16.6675 -16.5919 -16.5919 -16.4230 -16.4230 -16.3816 -16.3816 -16.2800 -16.2800 -16.2692 -16.2692 -16.0054 -16.0054 -15.9925 -15.9925 -15.9449 -15.9449 -7.6620 -7.6620 -7.2960 -7.2960 -6.7719 -6.7719 -6.5738 -6.5738 -6.1921 -6.1921 -6.1583 -6.1583 -4.8952 -4.8952 -4.4688 -4.4688 -4.4481 -4.4481 -4.3549 -4.3549 -4.3301 -4.3301 -3.9954 -3.9954 -3.9104 -3.9104 -3.6392 -3.6392 -3.5867 -3.5867 -3.2169 -3.2169 -3.0591 -3.0591 -2.9310 -2.9310 -2.5693 -2.5693 -1.9888 -1.9888 -1.8800 -1.8800 -1.8309 -1.8309 -1.6828 -1.6828 -1.5501 -1.5501 -1.3581 -1.3581 -1.2753 -1.2753 -1.1986 -1.1986 -1.0372 -1.0372 -0.9846 -0.9846 -0.9762 -0.9762 -0.9652 -0.9652 -0.9223 -0.9223 -0.4328 -0.4328 -0.2909 -0.2909 -0.1995 -0.1995 0.0238 0.0238 0.0341 0.0341 0.1638 0.1638 0.2622 0.2622 0.3262 0.3262 0.3682 0.3682 0.4717 0.4717 0.5457 0.5457 0.6353 0.6353 0.6762 0.6762 1.1304 1.1304 1.1535 1.1535 1.1566 1.1566 7.4099 7.4099 7.9670 7.9670 8.5029 8.5029 8.9161 8.9161 9.4870 9.4870 9.5643 9.5643 9.7971 9.7971 9.9936 9.9936 10.1728 10.1728 10.2911 10.2911 10.3736 10.3736 10.3879 10.3879 10.4445 10.4445 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 = 0.3333 0.3333-0.7450 ( 13164 PWs) bands (ev): -18.1022 -18.1022 -18.0341 -18.0341 -17.9584 -17.9584 -17.8036 -17.8036 -17.5628 -17.5628 -17.3978 -17.3978 -16.9842 -16.9842 -16.7945 -16.7945 -16.6275 -16.6275 -16.4216 -16.4216 -16.3873 -16.3873 -16.2888 -16.2888 -16.0679 -16.0679 -16.0660 -16.0660 -15.9523 -15.9523 -15.9502 -15.9502 -7.1619 -7.1619 -7.0198 -7.0198 -6.8396 -6.8396 -6.6184 -6.6184 -5.5702 -5.5702 -5.5007 -5.5007 -5.2080 -5.2080 -5.1301 -5.1301 -4.8418 -4.8418 -4.8212 -4.8212 -4.3578 -4.3578 -4.2542 -4.2542 -3.6555 -3.6555 -3.6419 -3.6419 -3.5742 -3.5742 -3.5373 -3.5373 -2.3293 -2.3293 -2.3183 -2.3183 -2.3069 -2.3069 -2.1673 -2.1673 -2.0800 -2.0800 -2.0513 -2.0513 -1.6572 -1.6572 -1.5752 -1.5752 -1.5557 -1.5557 -1.5080 -1.5080 -1.4999 -1.4999 -1.2220 -1.2220 -1.2187 -1.2187 -1.1432 -1.1432 -0.9273 -0.9273 -0.9119 -0.9119 -0.4842 -0.4842 -0.4037 -0.4037 -0.0208 -0.0208 -0.0087 -0.0087 0.0395 0.0395 0.1138 0.1138 0.2058 0.2058 0.3287 0.3287 0.4175 0.4175 0.4271 0.4271 0.5883 0.5883 0.6556 0.6556 0.8540 0.8540 0.8753 0.8753 1.0436 1.0436 1.0456 1.0456 7.8820 7.8820 8.2616 8.2616 8.5157 8.5157 9.1092 9.1092 9.3950 9.3950 9.5408 9.5408 9.9880 9.9880 10.1030 10.1030 10.1464 10.1464 10.2367 10.2367 10.2494 10.2494 10.3497 10.3497 10.8215 10.8216 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 3.5416 ev ! total energy = -612.13171160 Ry Harris-Foulkes estimate = -612.13171160 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -564.23359595 Ry hartree contribution = 344.57196794 Ry xc contribution = -172.27624807 Ry ewald contribution = -220.19383552 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file SiO2.save init_run : 7.82s CPU 4.74s WALL ( 1 calls) electrons : 330.42s CPU 234.20s WALL ( 1 calls) Called by init_run: wfcinit : 6.10s CPU 3.67s WALL ( 1 calls) potinit : 0.23s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 266.04s CPU 199.34s WALL ( 19 calls) sum_band : 51.78s CPU 27.57s WALL ( 19 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 20 calls) v_h : 0.06s CPU 0.02s WALL ( 20 calls) v_xc : 0.42s CPU 0.23s WALL ( 20 calls) newd : 11.83s CPU 6.88s WALL ( 20 calls) mix_rho : 0.47s CPU 0.24s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.28s CPU 0.66s WALL ( 351 calls) cegterg : 251.76s CPU 191.94s WALL ( 171 calls) Called by sum_band: sum_band:bec : 6.74s CPU 3.41s WALL ( 171 calls) addusdens : 4.69s CPU 3.16s WALL ( 19 calls) Called by *egterg: h_psi : 159.24s CPU 103.34s WALL ( 822 calls) s_psi : 18.78s CPU 16.05s WALL ( 822 calls) g_psi : 0.29s CPU 0.25s WALL ( 642 calls) cdiaghg : 45.97s CPU 46.13s WALL ( 813 calls) cegterg:over : 10.39s CPU 10.36s WALL ( 642 calls) cegterg:upda : 9.25s CPU 8.84s WALL ( 642 calls) cegterg:last : 3.81s CPU 3.82s WALL ( 190 calls) cdiaghg:chol : 2.94s CPU 3.03s WALL ( 813 calls) cdiaghg:inve : 2.23s CPU 2.27s WALL ( 813 calls) cdiaghg:para : 4.28s CPU 4.31s WALL ( 1626 calls) Called by h_psi: h_psi:vloc : 118.37s CPU 72.32s WALL ( 822 calls) h_psi:vnl : 40.11s CPU 30.42s WALL ( 822 calls) add_vuspsi : 20.29s CPU 15.68s WALL ( 822 calls) General routines calbec : 31.49s CPU 20.70s WALL ( 993 calls) fft : 1.10s CPU 0.58s WALL ( 604 calls) ffts : 0.18s CPU 0.09s WALL ( 156 calls) fftw : 133.32s CPU 78.49s WALL ( 374140 calls) interpolate : 0.42s CPU 0.21s WALL ( 156 calls) Parallel routines fft_scatter : 47.16s CPU 32.23s WALL ( 374900 calls) PWSCF : 5m42.44s CPU 4m 8.54s WALL This run was terminated on: 1:27:47 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=