Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:26:46 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 96 56 15 5828 2558 371 Max 97 57 16 5835 2603 374 Sum 3485 2033 563 209951 92821 13427 bravais-lattice index = 14 lattice parameter (alat) = 8.8577 a.u. unit-cell volume = 2130.9171 (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)= 8.857675 celldm(2)= 1.723729 celldm(3)= 1.778846 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 1.723729 0.000000 ) a(3) = ( 0.000000 0.000000 1.778846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.580138 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562162 ) 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 ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8618645 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.8618645 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8894231 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8894231 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8618645 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8618645 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8894231 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8894231 ) 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 [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1873874), wk = 0.0444444 k( 3) = ( 0.0000000 0.1933792 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1933792 0.1873874), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1873874), wk = 0.0888889 k( 7) = ( 0.2000000 0.1933792 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1933792 0.1873874), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1873874), wk = 0.0888889 k( 11) = ( 0.4000000 0.1933792 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1933792 0.1873874), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 209951 G-vectors FFT dimensions: ( 54, 90, 96) Smooth grid: 92821 G-vectors FFT dimensions: ( 40, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 662, 154) NL pseudopotentials 2.51 Mb ( 331, 496) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5831) G-vector shells 0.02 Mb ( 2851) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.22 Mb ( 662, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 1.78 Mb ( 14580, 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 6.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 22.3 secs total energy = -609.66912521 Ry Harris-Foulkes estimate = -614.24023768 Ry estimated scf accuracy < 6.48357080 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.2 secs total energy = -611.50923844 Ry Harris-Foulkes estimate = -613.84041635 Ry estimated scf accuracy < 4.60970766 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 1.2 total cpu time spent up to now is 44.7 secs total energy = -611.48768792 Ry Harris-Foulkes estimate = -611.89206110 Ry estimated scf accuracy < 0.60923205 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.8 total cpu time spent up to now is 63.0 secs total energy = -612.43625708 Ry Harris-Foulkes estimate = -612.93781292 Ry estimated scf accuracy < 1.59287419 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 1.5 total cpu time spent up to now is 71.4 secs total energy = -612.34667403 Ry Harris-Foulkes estimate = -612.47829106 Ry estimated scf accuracy < 0.64136462 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.0 total cpu time spent up to now is 83.0 secs total energy = -612.45956903 Ry Harris-Foulkes estimate = -612.46011033 Ry estimated scf accuracy < 0.07504168 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-05, avg # of iterations = 2.2 total cpu time spent up to now is 91.8 secs total energy = -612.44853932 Ry Harris-Foulkes estimate = -612.46247172 Ry estimated scf accuracy < 0.07585224 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-05, avg # of iterations = 5.0 total cpu time spent up to now is 102.6 secs total energy = -612.44099958 Ry Harris-Foulkes estimate = -612.44995959 Ry estimated scf accuracy < 0.04449219 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.48E-05, avg # of iterations = 4.3 total cpu time spent up to now is 113.3 secs total energy = -612.44039253 Ry Harris-Foulkes estimate = -612.44474490 Ry estimated scf accuracy < 0.01214549 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 8.6 total cpu time spent up to now is 128.6 secs total energy = -612.44225119 Ry Harris-Foulkes estimate = -612.44246028 Ry estimated scf accuracy < 0.00109302 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-07, avg # of iterations = 5.0 total cpu time spent up to now is 143.5 secs total energy = -612.44271103 Ry Harris-Foulkes estimate = -612.44270895 Ry estimated scf accuracy < 0.00018559 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 1.1 total cpu time spent up to now is 151.8 secs total energy = -612.44267422 Ry Harris-Foulkes estimate = -612.44271675 Ry estimated scf accuracy < 0.00017683 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 160.0 secs total energy = -612.44266917 Ry Harris-Foulkes estimate = -612.44268090 Ry estimated scf accuracy < 0.00007913 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 2.7 total cpu time spent up to now is 170.0 secs total energy = -612.44267577 Ry Harris-Foulkes estimate = -612.44268151 Ry estimated scf accuracy < 0.00002631 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.7 total cpu time spent up to now is 180.7 secs total energy = -612.44267227 Ry Harris-Foulkes estimate = -612.44267824 Ry estimated scf accuracy < 0.00001054 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 195.3 secs total energy = -612.44267989 Ry Harris-Foulkes estimate = -612.44268228 Ry estimated scf accuracy < 0.00001753 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 203.6 secs total energy = -612.44267368 Ry Harris-Foulkes estimate = -612.44268005 Ry estimated scf accuracy < 0.00001267 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-09, avg # of iterations = 3.8 total cpu time spent up to now is 216.2 secs total energy = -612.44267633 Ry Harris-Foulkes estimate = -612.44267655 Ry estimated scf accuracy < 0.00000048 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 4.2 total cpu time spent up to now is 229.2 secs total energy = -612.44267669 Ry Harris-Foulkes estimate = -612.44267681 Ry estimated scf accuracy < 0.00000026 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.2 total cpu time spent up to now is 240.0 secs total energy = -612.44267672 Ry Harris-Foulkes estimate = -612.44267674 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 3.0 total cpu time spent up to now is 251.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11629 PWs) bands (ev): -17.4206 -17.4206 -16.9574 -16.9574 -16.8930 -16.8930 -16.5223 -16.5223 -16.3251 -16.3251 -16.0242 -16.0242 -16.0211 -16.0211 -15.4084 -15.4084 -15.3602 -15.3602 -15.2793 -15.2793 -15.2093 -15.2093 -15.1786 -15.1786 -15.1367 -15.1367 -15.1357 -15.1357 -15.1134 -15.1134 -15.1103 -15.1103 -7.4925 -7.4925 -6.1819 -6.1819 -6.1674 -6.1674 -5.7676 -5.7676 -4.7243 -4.7243 -4.6421 -4.6421 -4.4571 -4.4571 -3.7218 -3.7218 -3.4803 -3.4803 -3.4737 -3.4737 -3.1665 -3.1665 -3.1149 -3.1149 -3.0955 -3.0955 -3.0687 -3.0687 -3.0334 -3.0334 -2.8667 -2.8667 -0.9891 -0.9891 -0.9889 -0.9889 -0.8911 -0.8911 -0.8244 -0.8244 -0.7857 -0.7857 -0.5665 -0.5665 -0.5316 -0.5316 -0.4041 -0.4041 -0.3531 -0.3531 -0.2753 -0.2753 -0.1406 -0.1406 -0.1208 -0.1208 -0.0073 -0.0073 0.2444 0.2444 0.2911 0.2911 0.3880 0.3880 0.4268 0.4268 0.5390 0.5390 0.5856 0.5856 0.7586 0.7586 0.7882 0.7882 1.0358 1.0358 1.0618 1.0618 1.0705 1.0705 1.2477 1.2477 1.2837 1.2837 1.5023 1.5023 1.5954 1.5954 1.7940 1.7940 1.9251 1.9251 2.1640 2.1640 2.2545 2.2545 8.0748 8.0748 10.4574 10.4574 10.4758 10.4758 10.6999 10.6999 11.2209 11.2209 11.2578 11.2578 11.2717 11.2717 11.4308 11.4308 11.6403 11.6403 11.6976 11.6976 11.8532 11.8532 11.9457 11.9457 12.1126 12.1262 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 0.1874 ( 11622 PWs) bands (ev): -17.3353 -17.3353 -17.1046 -17.1046 -16.8634 -16.8634 -16.6015 -16.6015 -16.3094 -16.3094 -16.0932 -16.0932 -15.7020 -15.7020 -15.3960 -15.3960 -15.3713 -15.3713 -15.3504 -15.3504 -15.2642 -15.2642 -15.2155 -15.2155 -15.1301 -15.1301 -15.1296 -15.1296 -15.1186 -15.1186 -15.1158 -15.1158 -7.2816 -7.2816 -6.7308 -6.7308 -5.9681 -5.9681 -5.4042 -5.4042 -5.2189 -5.2189 -4.6809 -4.6809 -4.0335 -4.0335 -3.6334 -3.6334 -3.6173 -3.6173 -3.5012 -3.5012 -3.1458 -3.1458 -3.1401 -3.1401 -3.0841 -3.0841 -3.0767 -3.0767 -3.0700 -3.0700 -2.9595 -2.9595 -1.0441 -1.0441 -1.0166 -1.0166 -0.8574 -0.8574 -0.7218 -0.7218 -0.7015 -0.7015 -0.6489 -0.6489 -0.4293 -0.4293 -0.2397 -0.2397 -0.2275 -0.2275 -0.1531 -0.1531 -0.1410 -0.1410 -0.1263 -0.1263 -0.0146 -0.0146 0.1491 0.1491 0.2570 0.2570 0.3337 0.3337 0.3648 0.3648 0.5890 0.5890 0.6240 0.6240 0.6968 0.6968 0.8433 0.8433 0.9551 0.9551 1.0274 1.0274 1.0847 1.0847 1.3149 1.3149 1.3436 1.3436 1.4000 1.4000 1.4113 1.4113 1.7243 1.7243 1.8373 1.8373 2.1906 2.1906 2.2342 2.2342 8.4974 8.4974 9.5096 9.5096 10.6716 10.6716 10.9496 10.9496 11.1159 11.1159 11.2232 11.2232 11.3596 11.3596 11.5269 11.5269 11.8060 11.8060 11.8990 11.8990 11.9291 11.9291 12.1038 12.1038 12.4137 12.4137 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 0.1934-0.0000 ( 11611 PWs) bands (ev): -17.3352 -17.3352 -17.1168 -17.1168 -16.8304 -16.8304 -16.6672 -16.6672 -16.1994 -16.1994 -16.0695 -16.0695 -15.8108 -15.8108 -15.4863 -15.4863 -15.3748 -15.3748 -15.3113 -15.3113 -15.2088 -15.2088 -15.1995 -15.1995 -15.1344 -15.1344 -15.1339 -15.1339 -15.1123 -15.1123 -15.1105 -15.1105 -7.2303 -7.2303 -6.6055 -6.6055 -6.0996 -6.0996 -5.9088 -5.9088 -4.6337 -4.6337 -4.6057 -4.6057 -4.1741 -4.1741 -3.8396 -3.8396 -3.4401 -3.4401 -3.4273 -3.4273 -3.2895 -3.2895 -3.2737 -3.2737 -3.0541 -3.0541 -3.0340 -3.0340 -2.9703 -2.9703 -2.8813 -2.8813 -0.9589 -0.9589 -0.8878 -0.8878 -0.8159 -0.8159 -0.7829 -0.7829 -0.6536 -0.6536 -0.6243 -0.6243 -0.5804 -0.5804 -0.4363 -0.4363 -0.3360 -0.3360 -0.3287 -0.3287 -0.2671 -0.2671 -0.0725 -0.0725 0.1187 0.1187 0.1477 0.1477 0.2574 0.2574 0.2620 0.2620 0.4302 0.4302 0.4955 0.4955 0.5200 0.5200 0.5211 0.5211 0.8514 0.8514 0.9726 0.9726 1.1958 1.1958 1.2209 1.2209 1.3947 1.3947 1.4120 1.4120 1.5695 1.5695 1.7279 1.7279 1.7295 1.7295 1.8359 1.8359 2.0522 2.0522 2.0624 2.0624 8.5234 8.5234 9.5711 9.5711 10.6387 10.6387 10.9064 10.9064 11.1180 11.1180 11.3337 11.3337 11.3962 11.3962 11.4449 11.4449 11.4585 11.4585 11.5466 11.5466 12.0274 12.0274 12.0359 12.0359 12.2636 12.2641 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 0.1934 0.1874 ( 11601 PWs) bands (ev): -17.2507 -17.2507 -17.0313 -17.0313 -17.0258 -17.0258 -16.8109 -16.8109 -16.0786 -16.0786 -15.8774 -15.8774 -15.8143 -15.8143 -15.5523 -15.5523 -15.3572 -15.3572 -15.2954 -15.2954 -15.2839 -15.2839 -15.2400 -15.2400 -15.1286 -15.1286 -15.1275 -15.1275 -15.1171 -15.1171 -15.1150 -15.1150 -7.0338 -7.0338 -6.5385 -6.5385 -6.4226 -6.4226 -6.0185 -6.0185 -4.6344 -4.6344 -4.3233 -4.3233 -4.1843 -4.1843 -3.8911 -3.8911 -3.4442 -3.4442 -3.4353 -3.4353 -3.2572 -3.2572 -3.2521 -3.2521 -3.0948 -3.0948 -3.0358 -3.0358 -3.0302 -3.0302 -2.9571 -2.9571 -0.9405 -0.9405 -0.8667 -0.8667 -0.8396 -0.8396 -0.7321 -0.7321 -0.6403 -0.6403 -0.6339 -0.6339 -0.5247 -0.5247 -0.3179 -0.3179 -0.2961 -0.2961 -0.2107 -0.2107 -0.2037 -0.2037 -0.1365 -0.1365 0.1378 0.1378 0.1611 0.1611 0.2627 0.2627 0.2744 0.2744 0.3710 0.3710 0.4165 0.4165 0.5055 0.5055 0.5487 0.5487 0.8956 0.8956 1.0175 1.0175 1.1160 1.1160 1.2105 1.2105 1.3741 1.3741 1.3799 1.3799 1.4975 1.4975 1.6083 1.6083 1.7336 1.7336 1.7608 1.7608 2.0376 2.0376 2.0468 2.0468 8.9067 8.9067 9.8188 9.8188 9.8701 9.8701 10.5350 10.5350 11.1897 11.1897 11.3398 11.3398 11.3928 11.3928 11.3994 11.3994 11.8676 11.8676 11.9904 11.9904 12.1989 12.1989 12.3102 12.3103 12.3193 12.3193 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 = 0.2000-0.0000-0.0000 ( 11607 PWs) bands (ev): -17.3175 -17.3175 -16.9478 -16.9478 -16.7175 -16.7175 -16.5557 -16.5557 -16.2750 -16.2750 -16.2422 -16.2422 -15.8879 -15.8879 -15.4936 -15.4936 -15.3712 -15.3712 -15.2797 -15.2797 -15.2280 -15.2280 -15.2195 -15.2195 -15.1888 -15.1888 -15.1823 -15.1823 -15.1686 -15.1686 -15.1512 -15.1512 -7.2309 -7.2309 -6.5173 -6.5173 -5.9093 -5.9093 -5.4653 -5.4653 -5.0054 -5.0054 -4.7738 -4.7738 -4.4952 -4.4952 -3.5257 -3.5257 -3.5163 -3.5163 -3.4716 -3.4716 -3.2478 -3.2478 -3.1756 -3.1756 -3.1360 -3.1360 -2.9895 -2.9895 -2.9573 -2.9573 -2.7631 -2.7631 -1.1518 -1.1518 -1.0523 -1.0523 -1.0288 -1.0288 -0.9282 -0.9282 -0.8052 -0.8052 -0.7389 -0.7389 -0.4261 -0.4261 -0.3532 -0.3532 -0.2989 -0.2989 -0.2457 -0.2457 -0.0938 -0.0938 0.1058 0.1058 0.1274 0.1274 0.1732 0.1732 0.2931 0.2931 0.3149 0.3149 0.3256 0.3256 0.5023 0.5023 0.7466 0.7466 0.8048 0.8048 0.8220 0.8220 0.9504 0.9504 1.0264 1.0264 1.2145 1.2145 1.2272 1.2272 1.2468 1.2468 1.6209 1.6209 1.6828 1.6828 1.7764 1.7764 1.8658 1.8658 2.1194 2.1194 2.1249 2.1249 8.5704 8.5704 10.6662 10.6662 10.9186 10.9186 10.9636 10.9636 11.3255 11.3255 11.3656 11.3656 11.4791 11.4791 11.5345 11.5345 11.6451 11.6451 11.6769 11.6769 11.9200 11.9200 11.9357 11.9357 12.0954 12.0954 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 = 0.2000-0.0000 0.1874 ( 11604 PWs) bands (ev): -17.2389 -17.2389 -17.0375 -17.0375 -16.7760 -16.7760 -16.5610 -16.5610 -16.3304 -16.3304 -16.1561 -16.1561 -15.7284 -15.7284 -15.5243 -15.5243 -15.3774 -15.3774 -15.3363 -15.3363 -15.2598 -15.2598 -15.2279 -15.2279 -15.1916 -15.1916 -15.1740 -15.1740 -15.1609 -15.1609 -15.1479 -15.1479 -7.0688 -7.0688 -6.6902 -6.6902 -5.9442 -5.9442 -5.5187 -5.5187 -5.1036 -5.1036 -4.7247 -4.7247 -4.2200 -4.2200 -3.7685 -3.7685 -3.4783 -3.4783 -3.4362 -3.4362 -3.1888 -3.1888 -3.1729 -3.1729 -3.1117 -3.1117 -3.0206 -3.0206 -2.9417 -2.9417 -2.8473 -2.8473 -1.0180 -1.0180 -0.9999 -0.9999 -0.9537 -0.9537 -0.8941 -0.8941 -0.8379 -0.8379 -0.6782 -0.6782 -0.6027 -0.6027 -0.3578 -0.3578 -0.3071 -0.3071 -0.2076 -0.2076 -0.0054 -0.0054 0.0502 0.0502 0.1239 0.1239 0.1856 0.1856 0.1880 0.1880 0.2292 0.2292 0.4993 0.4993 0.5711 0.5711 0.6137 0.6137 0.7149 0.7149 0.8939 0.8939 0.9736 0.9736 1.1380 1.1380 1.1808 1.1808 1.2543 1.2543 1.3324 1.3324 1.5179 1.5179 1.5355 1.5355 1.7341 1.7341 1.7973 1.7973 2.1250 2.1250 2.1280 2.1280 8.9308 8.9308 9.8204 9.8204 11.0139 11.0139 11.1947 11.1947 11.2487 11.2487 11.4068 11.4068 11.5814 11.5814 11.6432 11.6432 11.8025 11.8025 11.8710 11.8710 12.0314 12.0314 12.0499 12.0499 12.2983 12.2983 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 = 0.2000 0.1934-0.0000 ( 11611 PWs) bands (ev): -17.2400 -17.2400 -17.0508 -17.0508 -16.7307 -16.7307 -16.6322 -16.6322 -16.1998 -16.1998 -16.1880 -16.1880 -15.7997 -15.7997 -15.5734 -15.5734 -15.3801 -15.3801 -15.3184 -15.3184 -15.2333 -15.2333 -15.2285 -15.2285 -15.1716 -15.1716 -15.1658 -15.1658 -15.1632 -15.1632 -15.1532 -15.1532 -7.0404 -7.0404 -6.6649 -6.6649 -5.9067 -5.9067 -5.7617 -5.7617 -4.9146 -4.9146 -4.8182 -4.8182 -4.1557 -4.1557 -3.7336 -3.7336 -3.4562 -3.4562 -3.3631 -3.3631 -3.3120 -3.3120 -3.1854 -3.1854 -3.0886 -3.0886 -3.0030 -3.0030 -2.9470 -2.9470 -2.8359 -2.8359 -1.1431 -1.1431 -1.0700 -1.0700 -0.9609 -0.9609 -0.8865 -0.8865 -0.7188 -0.7188 -0.6553 -0.6553 -0.4585 -0.4585 -0.3483 -0.3483 -0.2961 -0.2961 -0.2590 -0.2590 -0.2396 -0.2396 -0.0683 -0.0683 0.0913 0.0913 0.1383 0.1383 0.3137 0.3137 0.3510 0.3510 0.4228 0.4228 0.4274 0.4274 0.6019 0.6019 0.7094 0.7094 0.9053 0.9053 0.9639 0.9639 1.1693 1.1693 1.2705 1.2705 1.4005 1.4005 1.4025 1.4025 1.5769 1.5769 1.7221 1.7221 1.7916 1.7916 1.8003 1.8003 1.9709 1.9709 1.9897 1.9897 8.9669 8.9669 9.9433 9.9433 10.8325 10.8325 11.1041 11.1041 11.1531 11.1531 11.4143 11.4143 11.5238 11.5238 11.5969 11.5969 11.6644 11.6644 11.7902 11.7902 11.9874 11.9874 12.0286 12.0286 12.2590 12.2590 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 = 0.2000 0.1934 0.1874 ( 11598 PWs) bands (ev): -17.1654 -17.1654 -16.9960 -16.9960 -16.9152 -16.9152 -16.7301 -16.7301 -16.1621 -16.1621 -15.9597 -15.9597 -15.8216 -15.8216 -15.6172 -15.6172 -15.3748 -15.3748 -15.3120 -15.3120 -15.2855 -15.2855 -15.2507 -15.2507 -15.1719 -15.1719 -15.1617 -15.1617 -15.1581 -15.1581 -15.1484 -15.1484 -6.9131 -6.9131 -6.5639 -6.5639 -6.2827 -6.2827 -5.8101 -5.8101 -4.9422 -4.9422 -4.4887 -4.4887 -4.2034 -4.2034 -3.7304 -3.7304 -3.5733 -3.5733 -3.3532 -3.3532 -3.2860 -3.2860 -3.1457 -3.1457 -3.0609 -3.0609 -3.0200 -3.0200 -2.9699 -2.9699 -2.8895 -2.8895 -1.0610 -1.0610 -1.0156 -1.0156 -0.8721 -0.8721 -0.8308 -0.8308 -0.7415 -0.7415 -0.6622 -0.6622 -0.5345 -0.5345 -0.4204 -0.4204 -0.3393 -0.3393 -0.2595 -0.2595 -0.1758 -0.1758 -0.0722 -0.0722 0.0643 0.0643 0.1641 0.1641 0.2826 0.2826 0.3922 0.3922 0.4800 0.4800 0.5221 0.5221 0.5958 0.5958 0.7188 0.7188 0.8317 0.8317 1.0035 1.0035 1.1258 1.1258 1.2458 1.2458 1.3818 1.3818 1.4571 1.4571 1.4971 1.4971 1.6707 1.6707 1.7078 1.7078 1.7941 1.7941 1.9206 1.9206 2.0104 2.0104 9.3016 9.3016 10.1079 10.1079 10.2119 10.2119 10.7910 10.7910 11.3215 11.3215 11.4425 11.4425 11.6529 11.6529 11.6791 11.6791 11.8389 11.8389 11.9416 11.9416 12.0803 12.0803 12.1435 12.1436 12.2349 12.2349 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 = 0.4000-0.0000-0.0000 ( 11582 PWs) bands (ev): -17.0332 -17.0332 -16.8262 -16.8262 -16.6650 -16.6650 -16.6448 -16.6448 -16.3417 -16.3417 -16.0389 -16.0389 -15.8741 -15.8741 -15.8692 -15.8692 -15.3871 -15.3871 -15.3302 -15.3302 -15.2748 -15.2748 -15.2693 -15.2693 -15.2424 -15.2424 -15.2247 -15.2247 -15.2063 -15.2063 -15.2046 -15.2046 -6.5679 -6.5679 -6.4868 -6.4868 -6.2198 -6.2198 -5.7460 -5.7460 -4.7664 -4.7664 -4.6452 -4.6452 -4.5760 -4.5760 -3.7816 -3.7816 -3.5573 -3.5573 -3.5550 -3.5550 -3.2456 -3.2456 -3.2050 -3.2050 -3.0122 -3.0122 -2.8754 -2.8754 -2.8030 -2.8030 -2.6892 -2.6892 -1.2865 -1.2865 -1.2028 -1.2028 -1.2012 -1.2012 -1.0454 -1.0454 -0.9067 -0.9067 -0.5426 -0.5426 -0.5007 -0.5007 -0.3924 -0.3924 -0.1938 -0.1938 -0.1562 -0.1562 -0.0796 -0.0796 -0.0678 -0.0678 0.1458 0.1458 0.2407 0.2407 0.2553 0.2553 0.2563 0.2563 0.4783 0.4783 0.5804 0.5804 0.6001 0.6001 0.8179 0.8179 0.9778 0.9778 1.0318 1.0318 1.1006 1.1006 1.1627 1.1627 1.4364 1.4364 1.4466 1.4466 1.6799 1.6799 1.7415 1.7415 1.7490 1.7490 1.7814 1.7814 1.8395 1.8395 2.0017 2.0017 9.7211 9.7211 10.9073 10.9073 11.1403 11.1403 11.3922 11.3922 11.5780 11.5780 11.6381 11.6381 11.6493 11.6493 11.6714 11.6714 11.9155 11.9155 12.0214 12.0214 12.0633 12.0633 12.2046 12.2047 12.3715 12.3715 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 = 0.4000-0.0000 0.1874 ( 11609 PWs) bands (ev): -16.9803 -16.9803 -16.8642 -16.8642 -16.7023 -16.7023 -16.6686 -16.6686 -16.2417 -16.2417 -16.1065 -16.1065 -15.8752 -15.8752 -15.8713 -15.8713 -15.3710 -15.3710 -15.3196 -15.3196 -15.3122 -15.3122 -15.2818 -15.2818 -15.2291 -15.2291 -15.2068 -15.2068 -15.2022 -15.2022 -15.1966 -15.1966 -6.5451 -6.5451 -6.4937 -6.4937 -6.1757 -6.1757 -5.9456 -5.9456 -4.6626 -4.6626 -4.5961 -4.5961 -4.4716 -4.4716 -4.0731 -4.0731 -3.4756 -3.4756 -3.3686 -3.3686 -3.3151 -3.3151 -3.2472 -3.2472 -2.9222 -2.9222 -2.8246 -2.8246 -2.8188 -2.8188 -2.7331 -2.7331 -1.2352 -1.2352 -1.1848 -1.1848 -1.1411 -1.1411 -1.0691 -1.0691 -0.8502 -0.8502 -0.6567 -0.6567 -0.6278 -0.6278 -0.6201 -0.6201 -0.2071 -0.2071 -0.1844 -0.1844 -0.0536 -0.0536 0.0537 0.0537 0.1142 0.1142 0.1879 0.1879 0.2984 0.2984 0.3533 0.3533 0.5343 0.5343 0.7060 0.7060 0.7671 0.7671 0.8023 0.8023 0.9232 0.9232 1.0280 1.0280 1.1346 1.1346 1.1531 1.1531 1.3295 1.3295 1.4120 1.4120 1.5631 1.5631 1.6332 1.6332 1.7956 1.7956 1.8469 1.8469 1.8694 1.8694 1.9618 1.9618 9.9869 9.9869 10.6237 10.6237 11.1029 11.1029 11.3756 11.3756 11.7083 11.7083 11.7270 11.7270 11.7765 11.7765 11.8042 11.8042 11.8425 11.8425 11.9174 11.9174 12.0499 12.0499 12.1969 12.1969 12.3284 12.3284 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 = 0.4000 0.1934-0.0000 ( 11582 PWs) bands (ev): -17.0034 -17.0034 -16.9171 -16.9171 -16.6040 -16.6040 -16.5052 -16.5052 -16.4295 -16.4295 -16.2255 -16.2255 -15.8085 -15.8085 -15.7835 -15.7835 -15.4015 -15.4015 -15.3719 -15.3719 -15.2682 -15.2682 -15.2664 -15.2664 -15.2339 -15.2339 -15.2253 -15.2253 -15.1941 -15.1941 -15.1915 -15.1915 -6.6714 -6.6714 -6.6136 -6.6136 -5.8688 -5.8688 -5.4853 -5.4853 -5.2571 -5.2571 -5.0279 -5.0279 -4.0683 -4.0683 -3.7696 -3.7696 -3.5763 -3.5763 -3.5501 -3.5501 -3.1617 -3.1617 -3.1448 -3.1448 -3.0124 -3.0124 -2.9367 -2.9367 -2.8254 -2.8254 -2.7706 -2.7706 -1.2476 -1.2476 -1.1946 -1.1946 -1.1695 -1.1695 -1.0958 -1.0958 -0.8798 -0.8798 -0.7095 -0.7095 -0.3482 -0.3482 -0.3069 -0.3069 -0.2132 -0.2132 -0.1823 -0.1823 -0.1450 -0.1450 -0.0968 -0.0968 0.1578 0.1578 0.2196 0.2196 0.2775 0.2775 0.2831 0.2831 0.3482 0.3482 0.4652 0.4652 0.7548 0.7548 0.8586 0.8586 0.8947 0.8947 0.9620 0.9620 1.2970 1.2970 1.3874 1.3874 1.5070 1.5070 1.5282 1.5282 1.5952 1.5952 1.6121 1.6121 1.7022 1.7022 1.7691 1.7691 1.8290 1.8290 1.8760 1.8760 9.9807 9.9807 10.6709 10.6709 11.0955 11.0955 11.3342 11.3342 11.3672 11.3672 11.4475 11.4475 11.7125 11.7125 11.7374 11.7374 12.0243 12.0243 12.0607 12.0607 12.1774 12.1774 12.2079 12.2079 12.3108 12.3108 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 = 0.4000 0.1934 0.1874 ( 11579 PWs) bands (ev): -16.9739 -16.9739 -16.8924 -16.8924 -16.7211 -16.7211 -16.4855 -16.4855 -16.4243 -16.4243 -16.1517 -16.1517 -15.8764 -15.8764 -15.7723 -15.7723 -15.4009 -15.4009 -15.3700 -15.3700 -15.2800 -15.2800 -15.2487 -15.2487 -15.2395 -15.2395 -15.2150 -15.2150 -15.1895 -15.1895 -15.1850 -15.1850 -6.7015 -6.7015 -6.5557 -6.5557 -5.9871 -5.9871 -5.5122 -5.5122 -5.2917 -5.2917 -4.8872 -4.8872 -4.0420 -4.0420 -3.8014 -3.8014 -3.6248 -3.6248 -3.5118 -3.5118 -3.1834 -3.1834 -3.1209 -3.1209 -2.9370 -2.9370 -2.8781 -2.8781 -2.8447 -2.8447 -2.7913 -2.7913 -1.2185 -1.2185 -1.1572 -1.1572 -1.1268 -1.1268 -1.0765 -1.0765 -0.9241 -0.9241 -0.8145 -0.8145 -0.4507 -0.4507 -0.4399 -0.4399 -0.2599 -0.2599 -0.1741 -0.1741 -0.1594 -0.1594 -0.1135 -0.1135 0.1798 0.1798 0.2715 0.2715 0.3036 0.3036 0.3879 0.3879 0.4763 0.4763 0.5596 0.5596 0.6971 0.6971 0.8131 0.8131 0.9564 0.9564 1.0443 1.0443 1.3074 1.3074 1.3596 1.3596 1.3847 1.3847 1.4486 1.4486 1.5455 1.5455 1.6246 1.6246 1.7234 1.7234 1.7670 1.7670 1.8351 1.8351 1.8501 1.8501 10.2319 10.2319 10.8289 10.8289 10.8833 10.8833 11.2155 11.2155 11.4327 11.4327 11.5844 11.5844 11.6964 11.6964 11.7311 11.7311 11.8567 11.8567 11.8951 11.8952 12.0445 12.0445 12.1672 12.1672 12.2838 12.2839 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 4.9687 ev ! total energy = -612.44267673 Ry Harris-Foulkes estimate = -612.44267674 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -316.73194815 Ry hartree contribution = 225.77653574 Ry xc contribution = -172.64277130 Ry ewald contribution = -348.84449303 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 9.08s CPU 5.06s WALL ( 1 calls) electrons : 358.56s CPU 244.95s WALL ( 1 calls) Called by init_run: wfcinit : 7.54s CPU 4.13s WALL ( 1 calls) potinit : 0.33s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 285.72s CPU 205.59s WALL ( 21 calls) sum_band : 59.76s CPU 31.76s WALL ( 21 calls) v_of_rho : 0.44s CPU 0.23s WALL ( 22 calls) v_h : 0.03s CPU 0.02s WALL ( 22 calls) v_xc : 0.41s CPU 0.22s WALL ( 22 calls) newd : 12.24s CPU 7.13s WALL ( 22 calls) mix_rho : 0.42s CPU 0.22s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.64s CPU 0.85s WALL ( 516 calls) cegterg : 266.94s CPU 195.79s WALL ( 252 calls) Called by sum_band: sum_band:bec : 9.91s CPU 5.03s WALL ( 252 calls) addusdens : 4.66s CPU 3.06s WALL ( 21 calls) Called by *egterg: h_psi : 160.79s CPU 102.43s WALL ( 1087 calls) s_psi : 27.51s CPU 20.40s WALL ( 1087 calls) g_psi : 0.37s CPU 0.26s WALL ( 823 calls) cdiaghg : 46.92s CPU 45.70s WALL ( 1075 calls) cegterg:over : 10.26s CPU 10.22s WALL ( 823 calls) cegterg:upda : 10.69s CPU 8.90s WALL ( 823 calls) cegterg:last : 3.26s CPU 3.19s WALL ( 252 calls) cdiaghg:chol : 2.94s CPU 2.91s WALL ( 1075 calls) cdiaghg:inve : 2.25s CPU 2.20s WALL ( 1075 calls) cdiaghg:para : 4.09s CPU 4.04s WALL ( 2150 calls) Called by h_psi: h_psi:vloc : 103.12s CPU 63.01s WALL ( 1087 calls) h_psi:vnl : 56.90s CPU 38.91s WALL ( 1087 calls) add_vuspsi : 30.84s CPU 20.94s WALL ( 1087 calls) General routines calbec : 41.80s CPU 26.00s WALL ( 1339 calls) fft : 0.96s CPU 0.51s WALL ( 666 calls) ffts : 0.11s CPU 0.07s WALL ( 172 calls) fftw : 117.72s CPU 69.51s WALL ( 487468 calls) interpolate : 0.34s CPU 0.19s WALL ( 172 calls) Parallel routines fft_scatter : 51.19s CPU 32.92s WALL ( 488306 calls) PWSCF : 6m12.18s CPU 4m24.04s WALL This run was terminated on: 1:31:10 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=