Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:22 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 30 8 3324 1458 208 Max 54 31 9 3327 1482 217 Sum 3827 2207 607 239427 105875 15173 bravais-lattice index = 14 lattice parameter (alat) = 15.5235 a.u. unit-cell volume = 2430.7873 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 15.523504 celldm(2)= 0.615127 celldm(3)= 1.056376 celldm(4)= 0.005179 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 0.615127 0.000000 ) a(3) = ( 0.000000 0.005471 1.056362 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.625680 -0.008419 ) b(3) = ( 0.000000 0.000000 0.946645 ) 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) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 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 0.3155484), wk = 0.0444444 k( 3) = ( 0.0000000 0.3251360 -0.0016839), wk = 0.0444444 k( 4) = ( 0.0000000 0.3251360 0.3138645), wk = 0.0444444 k( 5) = ( 0.0000000 0.3251360 -0.3172322), wk = 0.0444444 k( 6) = ( 0.0000000 0.6502720 -0.0033677), wk = 0.0444444 k( 7) = ( 0.0000000 0.6502720 0.3121806), wk = 0.0444444 k( 8) = ( 0.0000000 0.6502720 -0.3189161), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3155484), wk = 0.0888889 k( 11) = ( 0.3333333 0.3251360 -0.0016839), wk = 0.0888889 k( 12) = ( 0.3333333 0.3251360 0.3138645), wk = 0.0888889 k( 13) = ( 0.3333333 0.3251360 -0.3172322), wk = 0.0888889 k( 14) = ( 0.3333333 0.6502720 -0.0033677), wk = 0.0888889 k( 15) = ( 0.3333333 0.6502720 0.3121806), wk = 0.0888889 k( 16) = ( 0.3333333 0.6502720 -0.3189161), wk = 0.0888889 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 0.2000000 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 239427 G-vectors FFT dimensions: ( 90, 60, 96) Smooth grid: 105875 G-vectors FFT dimensions: ( 72, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 376, 76) NL pseudopotentials 0.71 Mb ( 188, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3326) G-vector shells 0.03 Mb ( 3280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 376, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 20.9 secs total energy = -299.25084189 Ry Harris-Foulkes estimate = -304.70936387 Ry estimated scf accuracy < 7.09614811 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 30.4 secs total energy = -298.73729740 Ry Harris-Foulkes estimate = -314.02183667 Ry estimated scf accuracy < 51.89344003 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 41.5 secs total energy = -302.47750730 Ry Harris-Foulkes estimate = -304.85371840 Ry estimated scf accuracy < 10.16269470 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 46.4 secs total energy = -303.55927113 Ry Harris-Foulkes estimate = -304.18472667 Ry estimated scf accuracy < 7.99601980 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 51.4 secs total energy = -303.60579150 Ry Harris-Foulkes estimate = -303.73258884 Ry estimated scf accuracy < 1.37033395 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 3.9 total cpu time spent up to now is 57.6 secs total energy = -303.71441785 Ry Harris-Foulkes estimate = -303.77618874 Ry estimated scf accuracy < 0.49140870 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 4.8 total cpu time spent up to now is 64.6 secs total energy = -303.69741325 Ry Harris-Foulkes estimate = -303.86135723 Ry estimated scf accuracy < 2.40191698 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.6 secs total energy = -303.81937794 Ry Harris-Foulkes estimate = -303.88341494 Ry estimated scf accuracy < 2.04900150 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.6 secs total energy = -303.82271701 Ry Harris-Foulkes estimate = -303.84898889 Ry estimated scf accuracy < 1.27671052 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.6 secs total energy = -303.79881886 Ry Harris-Foulkes estimate = -303.82763803 Ry estimated scf accuracy < 0.99484930 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 84.6 secs total energy = -303.81108195 Ry Harris-Foulkes estimate = -303.81294992 Ry estimated scf accuracy < 0.06659618 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.6 total cpu time spent up to now is 90.1 secs total energy = -303.81305190 Ry Harris-Foulkes estimate = -303.81343568 Ry estimated scf accuracy < 0.05196049 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 95.0 secs total energy = -303.81281490 Ry Harris-Foulkes estimate = -303.81482312 Ry estimated scf accuracy < 0.16486079 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 100.0 secs total energy = -303.81171053 Ry Harris-Foulkes estimate = -303.81384589 Ry estimated scf accuracy < 0.03478089 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 105.0 secs total energy = -303.81233410 Ry Harris-Foulkes estimate = -303.81337372 Ry estimated scf accuracy < 0.04884830 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 110.0 secs total energy = -303.81321748 Ry Harris-Foulkes estimate = -303.81330710 Ry estimated scf accuracy < 0.00701140 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.5 total cpu time spent up to now is 115.1 secs total energy = -303.81319864 Ry Harris-Foulkes estimate = -303.81337114 Ry estimated scf accuracy < 0.01453116 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 120.2 secs total energy = -303.81330706 Ry Harris-Foulkes estimate = -303.81331857 Ry estimated scf accuracy < 0.00007108 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 5.1 total cpu time spent up to now is 129.7 secs total energy = -303.81337008 Ry Harris-Foulkes estimate = -303.81337630 Ry estimated scf accuracy < 0.00027942 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 1.1 total cpu time spent up to now is 134.7 secs total energy = -303.81337231 Ry Harris-Foulkes estimate = -303.81337355 Ry estimated scf accuracy < 0.00001449 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 139.7 secs total energy = -303.81337284 Ry Harris-Foulkes estimate = -303.81337332 Ry estimated scf accuracy < 0.00000590 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 144.8 secs total energy = -303.81337312 Ry Harris-Foulkes estimate = -303.81337334 Ry estimated scf accuracy < 0.00000900 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 149.8 secs total energy = -303.81337329 Ry Harris-Foulkes estimate = -303.81337331 Ry estimated scf accuracy < 0.00000038 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 157.6 secs total energy = -303.81337342 Ry Harris-Foulkes estimate = -303.81337348 Ry estimated scf accuracy < 0.00000072 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 162.6 secs total energy = -303.81337346 Ry Harris-Foulkes estimate = -303.81337343 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 167.6 secs total energy = -303.81337338 Ry Harris-Foulkes estimate = -303.81337346 Ry estimated scf accuracy < 0.00000017 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.1 total cpu time spent up to now is 175.1 secs total energy = -303.81337341 Ry Harris-Foulkes estimate = -303.81337343 Ry estimated scf accuracy < 0.00000007 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 179.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13235 PWs) bands (ev): -23.1859 -23.1859 -23.1232 -23.1232 -20.6213 -20.6213 -20.4875 -20.4875 -17.7112 -17.7112 -17.7039 -17.7039 -17.1726 -17.1726 -17.1601 -17.1601 -12.8047 -12.8047 -12.0861 -12.0861 -9.8833 -9.8833 -8.8010 -8.8010 -7.5599 -7.5599 -7.3547 -7.3547 -7.1404 -7.1404 -7.0501 -7.0501 -6.0037 -6.0037 -5.5021 -5.5021 -5.1177 -5.1177 -4.6529 -4.6529 -4.3512 -4.3512 -4.1999 -4.1999 -3.9244 -3.9244 -3.2569 -3.2569 -3.1995 -3.1995 -3.1403 -3.1403 -2.5863 -2.5863 -2.4490 -2.4490 -2.4201 -2.4201 -2.2327 -2.2327 -2.2047 -2.2047 -2.1753 -2.1753 -2.0208 -2.0208 -2.0160 -2.0160 -0.9975 -0.9975 -0.8466 -0.8466 1.0680 1.0680 2.2941 2.2941 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 0.7992 0.7992 0.3374 0.3374 0.0554 0.0554 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 0.3155 ( 13210 PWs) bands (ev): -23.1859 -23.1859 -23.1232 -23.1232 -20.6213 -20.6213 -20.4875 -20.4875 -17.7112 -17.7112 -17.7039 -17.7039 -17.1727 -17.1727 -17.1604 -17.1604 -12.8010 -12.8010 -12.0897 -12.0896 -9.8809 -9.8809 -8.8007 -8.8007 -7.5595 -7.5595 -7.3311 -7.3310 -7.1480 -7.1477 -7.0654 -7.0653 -6.0027 -6.0027 -5.5018 -5.5017 -5.1031 -5.1028 -4.6542 -4.6540 -4.3796 -4.3779 -4.2676 -4.2658 -4.0426 -4.0420 -3.7822 -3.7805 -2.6652 -2.6605 -2.6228 -2.6187 -2.4546 -2.4494 -2.4205 -2.4184 -2.2806 -2.2767 -2.2346 -2.2317 -2.2078 -2.2074 -2.1717 -2.1705 -2.0218 -2.0206 -2.0182 -2.0180 -1.4308 -1.4305 -1.2851 -1.2846 1.1933 1.1933 2.4386 2.4386 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 0.9926 0.9902 0.8210 0.7878 0.3893 0.3835 0.0431 0.0397 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 0.3251-0.0017 ( 13230 PWs) bands (ev): -23.1834 -23.1834 -23.1237 -23.1237 -20.6011 -20.6011 -20.4706 -20.4706 -17.7597 -17.7596 -17.7556 -17.7556 -17.1721 -17.1721 -17.1596 -17.1596 -12.7572 -12.7571 -12.1055 -12.1055 -9.7929 -9.7928 -8.7459 -8.7458 -7.5279 -7.5275 -7.3435 -7.3431 -7.1689 -7.1684 -7.0528 -7.0526 -5.8781 -5.8764 -5.5479 -5.5419 -5.0472 -5.0337 -4.7200 -4.7169 -4.6124 -4.6101 -4.2810 -4.2729 -3.6685 -3.6678 -3.3243 -3.3214 -3.0150 -3.0135 -2.9528 -2.9464 -2.6711 -2.6594 -2.4782 -2.4657 -2.4183 -2.4170 -2.2616 -2.2611 -2.2355 -2.2254 -2.2233 -2.2218 -2.2045 -2.1921 -2.1753 -2.1746 -1.1814 -1.1812 -1.0337 -1.0333 1.2549 1.2555 2.3172 2.3180 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 0.9710 0.9698 0.8309 0.7005 0.6671 0.6412 0.3339 0.1674 0.0555 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3251 0.3139 ( 13233 PWs) bands (ev): -23.1833 -23.1833 -23.1238 -23.1238 -20.6011 -20.6011 -20.4706 -20.4706 -17.7597 -17.7596 -17.7556 -17.7556 -17.1721 -17.1721 -17.1599 -17.1599 -12.7532 -12.7532 -12.1093 -12.1093 -9.7903 -9.7902 -8.7455 -8.7453 -7.5275 -7.5270 -7.3186 -7.3182 -7.1742 -7.1734 -7.0714 -7.0712 -5.8788 -5.8771 -5.5615 -5.5558 -5.0281 -5.0139 -4.7315 -4.7291 -4.6102 -4.6082 -4.2959 -4.2878 -3.8912 -3.8900 -3.6793 -3.6769 -2.7127 -2.6977 -2.6164 -2.6008 -2.4282 -2.4278 -2.3166 -2.3067 -2.2740 -2.2658 -2.2597 -2.2575 -2.2313 -2.2308 -2.1771 -2.1756 -2.1199 -2.1157 -1.9339 -1.9329 -1.7582 -1.7579 -1.6047 -1.6046 1.3592 1.3599 2.4111 2.4122 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 0.9995 0.9989 0.9881 0.9784 0.9668 0.9610 0.7829 0.7756 0.0629 0.0566 0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3251-0.3172 ( 13227 PWs) bands (ev): -23.1833 -23.1833 -23.1238 -23.1238 -20.6011 -20.6011 -20.4706 -20.4706 -17.7597 -17.7596 -17.7557 -17.7556 -17.1721 -17.1721 -17.1599 -17.1599 -12.7538 -12.7538 -12.1087 -12.1087 -9.7905 -9.7904 -8.7455 -8.7454 -7.5283 -7.5279 -7.3213 -7.3207 -7.1719 -7.1715 -7.0693 -7.0692 -5.8782 -5.8766 -5.5603 -5.5546 -5.0374 -5.0234 -4.7722 -4.7695 -4.6225 -4.6187 -4.3079 -4.2999 -3.6494 -3.6477 -3.5414 -3.5401 -2.8534 -2.8510 -2.7464 -2.7349 -2.5089 -2.4963 -2.4695 -2.4654 -2.4191 -2.4156 -2.2673 -2.2654 -2.2362 -2.2289 -2.2244 -2.2219 -2.2038 -2.1926 -2.1744 -2.1737 -1.3295 -1.3292 -1.1530 -1.1524 1.2251 1.2257 2.2812 2.2820 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 0.9807 0.9778 0.8377 0.7509 0.6838 0.6424 0.3233 0.1727 0.0520 0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6503-0.0034 ( 13209 PWs) bands (ev): -23.1791 -23.1791 -23.1248 -23.1248 -20.5673 -20.5673 -20.4423 -20.4423 -17.8427 -17.8427 -17.8345 -17.8345 -17.1711 -17.1711 -17.1589 -17.1589 -12.6759 -12.6758 -12.1428 -12.1428 -9.6452 -9.6451 -8.6559 -8.6558 -7.4508 -7.4502 -7.3258 -7.3250 -7.2201 -7.2197 -7.0563 -7.0561 -5.7676 -5.7656 -5.5740 -5.5716 -4.9248 -4.9195 -4.7878 -4.7740 -4.6804 -4.6726 -4.4538 -4.4493 -3.4765 -3.4759 -3.3396 -3.3382 -2.8654 -2.8493 -2.8044 -2.7881 -2.6916 -2.6824 -2.6288 -2.6194 -2.5390 -2.5313 -2.4113 -2.4107 -2.3065 -2.3058 -2.2766 -2.2744 -2.1956 -2.1944 -2.1742 -2.1736 -1.5779 -1.5778 -1.3694 -1.3690 1.6232 1.6244 2.1033 2.1051 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 0.9989 0.9988 0.9901 0.9884 0.2067 0.1923 0.0513 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6503 0.3122 ( 13217 PWs) bands (ev): -23.1791 -23.1791 -23.1248 -23.1248 -20.5672 -20.5672 -20.4423 -20.4423 -17.8428 -17.8427 -17.8345 -17.8345 -17.1712 -17.1712 -17.1591 -17.1591 -12.6720 -12.6720 -12.1465 -12.1465 -9.6425 -9.6425 -8.6554 -8.6553 -7.4520 -7.4512 -7.3013 -7.3004 -7.2205 -7.2200 -7.0759 -7.0758 -5.7986 -5.7968 -5.5831 -5.5806 -4.8986 -4.8932 -4.7891 -4.7746 -4.6846 -4.6753 -4.4536 -4.4496 -3.5623 -3.5614 -3.5035 -3.5019 -2.8426 -2.8279 -2.8165 -2.8026 -2.5938 -2.5790 -2.4950 -2.4849 -2.4121 -2.4117 -2.3142 -2.3132 -2.2700 -2.2696 -2.2239 -2.2213 -2.1750 -2.1727 -2.0016 -1.9992 -1.8271 -1.8252 -1.5834 -1.5821 1.5828 1.5839 2.0363 2.0378 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 0.9994 0.9993 0.9841 0.9836 0.6769 0.6330 0.0542 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6503-0.3189 ( 13201 PWs) bands (ev): -23.1791 -23.1791 -23.1248 -23.1248 -20.5672 -20.5672 -20.4423 -20.4423 -17.8428 -17.8427 -17.8345 -17.8345 -17.1712 -17.1712 -17.1590 -17.1590 -12.6724 -12.6724 -12.1461 -12.1461 -9.6426 -9.6426 -8.6555 -8.6553 -7.4525 -7.4519 -7.3044 -7.3035 -7.2180 -7.2174 -7.0743 -7.0740 -5.8018 -5.8000 -5.5783 -5.5760 -4.9193 -4.9151 -4.7859 -4.7730 -4.6840 -4.6777 -4.4532 -4.4492 -3.4856 -3.4846 -3.3207 -3.3196 -2.8634 -2.8589 -2.8248 -2.8101 -2.7041 -2.6993 -2.5645 -2.5534 -2.5239 -2.5157 -2.4092 -2.4082 -2.3265 -2.3230 -2.2950 -2.2938 -2.2252 -2.2241 -2.1749 -2.1745 -1.5004 -1.4999 -1.2870 -1.2862 1.4649 1.4657 2.0961 2.0968 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 0.9997 0.9997 0.9974 0.9972 0.6972 0.6798 0.0538 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13232 PWs) bands (ev): -23.1707 -23.1707 -23.1393 -23.1393 -20.5878 -20.5877 -20.5209 -20.5209 -17.7094 -17.7094 -17.7058 -17.7058 -17.1695 -17.1695 -17.1633 -17.1633 -12.6577 -12.6576 -12.3087 -12.3085 -9.5805 -9.5804 -9.0509 -9.0509 -7.4747 -7.4742 -7.2860 -7.2858 -7.2702 -7.2696 -7.1362 -7.1357 -5.8447 -5.8444 -5.6007 -5.6003 -5.0134 -5.0129 -4.7815 -4.7811 -4.3408 -4.3406 -4.2822 -4.2820 -3.6803 -3.6794 -3.3617 -3.3613 -3.1948 -3.1947 -3.1672 -3.1670 -2.5488 -2.5487 -2.4823 -2.4821 -2.3650 -2.3644 -2.2533 -2.2516 -2.2192 -2.2190 -2.2036 -2.2015 -2.0204 -2.0200 -2.0188 -2.0182 -0.9868 -0.9853 -0.9095 -0.9082 1.2983 1.2998 1.8524 1.8540 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 0.9478 0.9412 0.5971 0.5932 0.3189 0.2864 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 = 0.3333-0.0000 0.3155 ( 13260 PWs) bands (ev): -23.1707 -23.1706 -23.1394 -23.1393 -20.5878 -20.5877 -20.5209 -20.5209 -17.7094 -17.7094 -17.7058 -17.7058 -17.1696 -17.1696 -17.1635 -17.1635 -12.6554 -12.6552 -12.3097 -12.3096 -9.5795 -9.5794 -9.0508 -9.0507 -7.4743 -7.4738 -7.2751 -7.2725 -7.2695 -7.2669 -7.1427 -7.1420 -5.8446 -5.8443 -5.6009 -5.6005 -5.0257 -5.0251 -4.8076 -4.8070 -4.3368 -4.3361 -4.2873 -4.2859 -3.9232 -3.9218 -3.7883 -3.7868 -2.6451 -2.6401 -2.6281 -2.6232 -2.4438 -2.4390 -2.3838 -2.3811 -2.3330 -2.3276 -2.2497 -2.2455 -2.2211 -2.2198 -2.2058 -2.2024 -2.0218 -2.0211 -2.0199 -2.0196 -1.4168 -1.4144 -1.3416 -1.3397 1.4139 1.4155 1.9566 1.9582 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 0.9998 0.9998 0.9328 0.9106 0.6292 0.6068 0.3558 0.3011 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 0.3251-0.0017 ( 13216 PWs) bands (ev): -23.1689 -23.1689 -23.1391 -23.1390 -20.5685 -20.5684 -20.5033 -20.5032 -17.7586 -17.7585 -17.7565 -17.7565 -17.1690 -17.1690 -17.1628 -17.1628 -12.6220 -12.6219 -12.3041 -12.3040 -9.5081 -9.5080 -8.9944 -8.9943 -7.4517 -7.4508 -7.3008 -7.2954 -7.2537 -7.2482 -7.1307 -7.1298 -5.7679 -5.7656 -5.6034 -5.5990 -4.9915 -4.9805 -4.8194 -4.8112 -4.5209 -4.5164 -4.3336 -4.3274 -3.5691 -3.5684 -3.3868 -3.3848 -3.0142 -3.0120 -2.9767 -2.9716 -2.6203 -2.6085 -2.5283 -2.5161 -2.3630 -2.3619 -2.2633 -2.2609 -2.2429 -2.2418 -2.2283 -2.2209 -2.2167 -2.2112 -2.2097 -2.1998 -1.1665 -1.1657 -1.0899 -1.0892 1.4458 1.4472 1.9075 1.9086 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 0.9742 0.9693 0.8939 0.8865 0.7431 0.6253 0.5524 0.4506 0.4238 0.2626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251 0.3139 ( 13252 PWs) bands (ev): -23.1689 -23.1688 -23.1391 -23.1391 -20.5685 -20.5684 -20.5033 -20.5032 -17.7586 -17.7585 -17.7565 -17.7565 -17.1691 -17.1691 -17.1630 -17.1630 -12.6196 -12.6195 -12.3053 -12.3052 -9.5069 -9.5069 -8.9942 -8.9941 -7.4514 -7.4505 -7.2952 -7.2896 -7.2451 -7.2390 -7.1378 -7.1366 -5.7719 -5.7695 -5.6151 -5.6106 -4.9961 -4.9849 -4.8337 -4.8254 -4.5229 -4.5176 -4.3338 -4.3276 -3.8146 -3.8135 -3.6928 -3.6913 -2.6862 -2.6711 -2.6378 -2.6224 -2.3752 -2.3741 -2.3136 -2.3044 -2.2906 -2.2772 -2.2658 -2.2598 -2.2459 -2.2413 -2.2187 -2.2161 -2.1027 -2.0992 -2.0168 -2.0155 -1.7213 -1.7196 -1.6477 -1.6466 1.5397 1.5411 1.9764 1.9775 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 0.9993 0.9987 0.9964 0.9905 0.9785 0.9669 0.9133 0.8828 0.5880 0.5405 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251-0.3172 ( 13239 PWs) bands (ev): -23.1689 -23.1688 -23.1391 -23.1391 -20.5685 -20.5684 -20.5033 -20.5032 -17.7586 -17.7585 -17.7565 -17.7565 -17.1691 -17.1691 -17.1629 -17.1629 -12.6199 -12.6198 -12.3051 -12.3049 -9.5070 -9.5069 -8.9942 -8.9940 -7.4520 -7.4510 -7.2929 -7.2877 -7.2478 -7.2433 -7.1362 -7.1357 -5.7691 -5.7667 -5.6115 -5.6071 -5.0117 -5.0010 -4.8581 -4.8506 -4.5377 -4.5333 -4.3459 -4.3399 -3.5866 -3.5850 -3.5263 -3.5250 -2.8433 -2.8398 -2.7758 -2.7676 -2.5261 -2.5175 -2.5066 -2.5004 -2.3614 -2.3602 -2.2636 -2.2611 -2.2472 -2.2453 -2.2259 -2.2236 -2.2218 -2.2113 -2.2067 -2.1983 -1.3024 -1.3013 -1.2120 -1.2112 1.4168 1.4180 1.8737 1.8746 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 0.9747 0.9698 0.9205 0.9094 0.7082 0.6714 0.6417 0.4528 0.3707 0.2412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6503-0.0034 ( 13199 PWs) bands (ev): -23.1659 -23.1659 -23.1387 -23.1387 -20.5362 -20.5361 -20.4737 -20.4736 -17.8403 -17.8402 -17.8361 -17.8361 -17.1681 -17.1681 -17.1620 -17.1620 -12.5629 -12.5628 -12.3011 -12.3011 -9.3893 -9.3892 -8.9023 -8.9022 -7.3988 -7.3960 -7.3074 -7.2937 -7.2468 -7.2322 -7.1248 -7.1211 -5.7120 -5.7097 -5.6146 -5.6120 -4.8962 -4.8896 -4.8178 -4.8081 -4.5923 -4.5870 -4.4616 -4.4575 -3.4737 -3.4731 -3.3948 -3.3938 -2.8407 -2.8249 -2.8113 -2.7956 -2.6794 -2.6703 -2.6510 -2.6418 -2.4716 -2.4657 -2.3701 -2.3684 -2.3185 -2.3140 -2.2932 -2.2838 -2.2643 -2.2571 -2.2221 -2.2198 -1.5331 -1.5328 -1.4281 -1.4277 1.7231 1.7240 1.9420 1.9424 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 0.9995 0.9994 0.9971 0.9942 0.9761 0.9599 0.6464 0.6077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6503 0.3122 ( 13218 PWs) bands (ev): -23.1659 -23.1658 -23.1387 -23.1387 -20.5362 -20.5361 -20.4737 -20.4736 -17.8403 -17.8402 -17.8361 -17.8361 -17.1682 -17.1682 -17.1621 -17.1621 -12.5605 -12.5605 -12.3024 -12.3023 -9.3879 -9.3878 -8.9020 -8.9018 -7.3995 -7.3967 -7.3023 -7.2896 -7.2357 -7.2217 -7.1315 -7.1274 -5.7388 -5.7366 -5.6302 -5.6276 -4.8870 -4.8805 -4.8214 -4.8118 -4.5926 -4.5872 -4.4661 -4.4622 -3.5367 -3.5358 -3.5089 -3.5077 -2.8451 -2.8313 -2.8289 -2.8153 -2.5656 -2.5522 -2.5169 -2.5053 -2.3649 -2.3635 -2.3092 -2.3046 -2.2899 -2.2858 -2.2393 -2.2351 -2.2062 -2.2031 -2.1219 -2.1205 -1.7310 -1.7303 -1.6273 -1.6263 1.6784 1.6792 1.8863 1.8871 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 0.9991 0.9987 0.9963 0.9950 0.8665 0.8267 0.3629 0.3120 0.0012 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6503-0.3189 ( 13212 PWs) bands (ev): -23.1659 -23.1658 -23.1387 -23.1387 -20.5362 -20.5361 -20.4737 -20.4736 -17.8403 -17.8402 -17.8361 -17.8361 -17.1682 -17.1682 -17.1621 -17.1621 -12.5608 -12.5607 -12.3022 -12.3022 -9.3880 -9.3879 -8.9020 -8.9018 -7.4000 -7.3970 -7.3018 -7.2890 -7.2368 -7.2236 -7.1303 -7.1270 -5.7396 -5.7373 -5.6261 -5.6236 -4.9042 -4.8984 -4.8269 -4.8183 -4.5885 -4.5844 -4.4645 -4.4611 -3.4336 -3.4326 -3.3557 -3.3547 -2.8658 -2.8594 -2.8361 -2.8240 -2.6795 -2.6764 -2.6045 -2.5987 -2.4918 -2.4829 -2.3954 -2.3915 -2.3565 -2.3545 -2.2825 -2.2807 -2.2595 -2.2588 -2.2223 -2.2203 -1.4479 -1.4475 -1.3421 -1.3415 1.5800 1.5805 1.8433 1.8439 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 0.9936 0.9927 0.9662 0.9646 0.6502 0.6165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.2139 ev ! total energy = -303.81337341 Ry Harris-Foulkes estimate = -303.81337341 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.71799181 Ry hartree contribution = 173.68051885 Ry xc contribution = -82.36313284 Ry ewald contribution = -90.40994964 Ry smearing contrib. (-TS) = -0.00281796 Ry convergence has been achieved in 28 iterations Writing output data file SiO2.save init_run : 5.78s CPU 3.18s WALL ( 1 calls) electrons : 292.78s CPU 165.24s WALL ( 1 calls) Called by init_run: wfcinit : 4.33s CPU 2.26s WALL ( 1 calls) potinit : 0.28s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 235.32s CPU 133.49s WALL ( 28 calls) sum_band : 47.50s CPU 26.03s WALL ( 28 calls) v_of_rho : 0.63s CPU 0.32s WALL ( 29 calls) v_h : 0.04s CPU 0.03s WALL ( 29 calls) v_xc : 0.58s CPU 0.29s WALL ( 29 calls) newd : 8.44s CPU 4.92s WALL ( 29 calls) mix_rho : 0.57s CPU 0.29s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.47s WALL ( 912 calls) cegterg : 226.20s CPU 128.84s WALL ( 448 calls) Called by sum_band: sum_band:bec : 7.80s CPU 3.98s WALL ( 448 calls) addusdens : 3.11s CPU 2.13s WALL ( 28 calls) Called by *egterg: h_psi : 156.20s CPU 86.96s WALL ( 1441 calls) s_psi : 12.01s CPU 6.31s WALL ( 1441 calls) g_psi : 0.20s CPU 0.11s WALL ( 977 calls) cdiaghg : 38.68s CPU 24.12s WALL ( 1425 calls) cegterg:over : 8.00s CPU 4.64s WALL ( 977 calls) cegterg:upda : 5.46s CPU 3.20s WALL ( 977 calls) cegterg:last : 2.30s CPU 1.59s WALL ( 479 calls) cdiaghg:chol : 1.69s CPU 1.08s WALL ( 1425 calls) cdiaghg:inve : 0.92s CPU 0.61s WALL ( 1425 calls) cdiaghg:para : 2.04s CPU 1.33s WALL ( 2850 calls) Called by h_psi: h_psi:vloc : 130.40s CPU 73.18s WALL ( 1441 calls) h_psi:vnl : 25.34s CPU 13.53s WALL ( 1441 calls) add_vuspsi : 14.06s CPU 7.47s WALL ( 1441 calls) General routines calbec : 16.21s CPU 8.63s WALL ( 1889 calls) fft : 1.60s CPU 0.84s WALL ( 883 calls) ffts : 0.22s CPU 0.11s WALL ( 228 calls) fftw : 151.47s CPU 84.71s WALL ( 394884 calls) interpolate : 0.59s CPU 0.31s WALL ( 228 calls) Parallel routines fft_scatter : 107.78s CPU 60.15s WALL ( 395995 calls) PWSCF : 5m 3.32s CPU 3m 8.93s WALL This run was terminated on: 17:16:31 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=