Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:22 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 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 75 45 12 4331 2051 298 Max 76 46 13 4338 2082 305 Sum 2713 1651 451 156063 74557 10805 bravais-lattice index = 14 lattice parameter (alat) = 10.0779 a.u. unit-cell volume = 1217.3589 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 10.077909 celldm(2)= 1.000000 celldm(3)= 1.373336 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.373336 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.728154 ) 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 3 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) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2427180), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2427180), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2427180), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2427180), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2427180), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.2427180), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.2427180), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 156063 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 74557 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 536, 110) NL pseudopotentials 0.97 Mb ( 268, 236) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4335) G-vector shells 0.02 Mb ( 2112) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 536, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.79 Mb ( 236, 2, 110) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 91.99612, renormalised to 92.00000 Starting wfc are 118 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 14.4 secs total energy = -693.08710139 Ry Harris-Foulkes estimate = -695.71624016 Ry estimated scf accuracy < 3.54494202 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 4.3 total cpu time spent up to now is 22.3 secs total energy = -693.88366008 Ry Harris-Foulkes estimate = -698.06745128 Ry estimated scf accuracy < 10.65471090 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 4.5 total cpu time spent up to now is 29.2 secs total energy = -694.64713745 Ry Harris-Foulkes estimate = -695.63073310 Ry estimated scf accuracy < 4.94729741 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 2.1 total cpu time spent up to now is 33.9 secs total energy = -695.22118235 Ry Harris-Foulkes estimate = -695.32134848 Ry estimated scf accuracy < 0.31290568 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 5.1 total cpu time spent up to now is 41.5 secs total energy = -695.25295717 Ry Harris-Foulkes estimate = -695.30432129 Ry estimated scf accuracy < 0.26726272 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 1.2 total cpu time spent up to now is 46.3 secs total energy = -695.16844854 Ry Harris-Foulkes estimate = -695.40369867 Ry estimated scf accuracy < 3.04773573 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 1.1 total cpu time spent up to now is 50.6 secs total energy = -695.26886935 Ry Harris-Foulkes estimate = -695.28608316 Ry estimated scf accuracy < 0.11215682 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 55.0 secs total energy = -695.27373231 Ry Harris-Foulkes estimate = -695.27579277 Ry estimated scf accuracy < 0.02760026 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 5.3 total cpu time spent up to now is 61.2 secs total energy = -695.27562840 Ry Harris-Foulkes estimate = -695.27661373 Ry estimated scf accuracy < 0.01224485 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.6 total cpu time spent up to now is 66.0 secs total energy = -695.27525911 Ry Harris-Foulkes estimate = -695.27592986 Ry estimated scf accuracy < 0.00372864 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 7.7 total cpu time spent up to now is 74.5 secs total energy = -695.27582138 Ry Harris-Foulkes estimate = -695.27596539 Ry estimated scf accuracy < 0.00063875 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-07, avg # of iterations = 2.7 total cpu time spent up to now is 79.4 secs total energy = -695.27571007 Ry Harris-Foulkes estimate = -695.27586464 Ry estimated scf accuracy < 0.00033457 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 3.2 total cpu time spent up to now is 85.7 secs total energy = -695.27581880 Ry Harris-Foulkes estimate = -695.27583583 Ry estimated scf accuracy < 0.00005007 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-08, avg # of iterations = 2.3 total cpu time spent up to now is 90.4 secs total energy = -695.27581470 Ry Harris-Foulkes estimate = -695.27582297 Ry estimated scf accuracy < 0.00002034 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 96.9 secs total energy = -695.27582156 Ry Harris-Foulkes estimate = -695.27582166 Ry estimated scf accuracy < 0.00000193 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 2.9 total cpu time spent up to now is 102.6 secs total energy = -695.27582131 Ry Harris-Foulkes estimate = -695.27582196 Ry estimated scf accuracy < 0.00000177 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 107.3 secs total energy = -695.27582146 Ry Harris-Foulkes estimate = -695.27582150 Ry estimated scf accuracy < 0.00000018 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 114.6 secs total energy = -695.27582155 Ry Harris-Foulkes estimate = -695.27582155 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 119.1 secs total energy = -695.27582155 Ry Harris-Foulkes estimate = -695.27582155 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 2.9 total cpu time spent up to now is 124.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9297 PWs) bands (ev): -69.6427 -69.6427 -69.6384 -69.6384 -69.6384 -69.6384 -36.5997 -36.5997 -36.5977 -36.5977 -36.5793 -36.5793 -36.3242 -36.3242 -36.3210 -36.3210 -36.3019 -36.3019 -36.2976 -36.2976 -36.2941 -36.2941 -36.2846 -36.2846 -16.8586 -16.8586 -15.1923 -15.1923 -15.1766 -15.1766 -15.0413 -15.0413 -15.0347 -15.0347 -13.7776 -13.7776 -13.2033 -13.2033 -13.0845 -13.0845 -13.0832 -13.0832 -6.3719 -6.3719 -2.9021 -2.9021 -2.7016 -2.7016 -2.6988 -2.6988 -1.8286 -1.8286 -1.2983 -1.2983 -1.2861 -1.2861 -0.3058 -0.3058 -0.2952 -0.2952 -0.2580 -0.2580 0.0899 0.0899 0.5670 0.5670 0.5781 0.5781 0.7426 0.7426 0.7448 0.7448 0.9112 0.9112 1.3535 1.3535 1.3619 1.3619 1.5149 1.5149 1.5764 1.5764 1.5868 1.5868 2.1094 2.1094 2.1160 2.1160 2.1514 2.1514 2.3169 2.3169 2.3392 2.3392 2.3631 2.3631 8.1797 8.1797 10.5456 10.5456 11.4511 11.4511 11.8817 11.8817 12.1749 12.1749 12.1945 12.1945 12.5043 12.5043 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 0.9630 0.9630 0.9415 0.9415 0.5431 0.5431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2427 ( 9376 PWs) bands (ev): -69.6427 -69.6427 -69.6385 -69.6385 -69.6385 -69.6385 -36.5998 -36.5998 -36.5977 -36.5977 -36.5793 -36.5793 -36.3243 -36.3243 -36.3210 -36.3210 -36.3021 -36.3021 -36.2978 -36.2978 -36.2942 -36.2942 -36.2846 -36.2846 -16.8554 -16.8554 -15.1923 -15.1923 -15.1894 -15.1894 -15.0411 -15.0411 -15.0346 -15.0346 -13.7675 -13.7675 -13.2009 -13.2009 -13.0848 -13.0848 -13.0835 -13.0835 -6.3744 -6.3744 -2.9729 -2.9729 -2.7030 -2.7030 -2.7002 -2.7001 -1.8082 -1.8082 -1.2824 -1.2824 -1.2704 -1.2699 -0.3020 -0.3020 -0.2914 -0.2911 -0.1250 -0.1250 0.2244 0.2244 0.5504 0.5504 0.5597 0.5605 0.8458 0.8496 0.8496 0.8503 0.8820 0.8820 1.1276 1.1276 1.1289 1.1349 1.4254 1.4254 1.5928 1.5928 1.6085 1.6091 1.9740 1.9740 2.2115 2.2115 2.2170 2.2184 2.3161 2.3161 2.3426 2.3426 2.3669 2.3670 8.5590 8.5590 10.1973 10.1973 11.1562 11.1562 11.9404 11.9404 12.1630 12.1630 12.1821 12.1824 12.7822 12.7859 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 0.0141 0.0141 0.0095 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 9299 PWs) bands (ev): -69.6422 -69.6422 -69.6387 -69.6387 -69.6386 -69.6386 -36.5990 -36.5983 -36.5973 -36.5965 -36.5817 -36.5810 -36.3251 -36.3214 -36.3205 -36.3196 -36.3019 -36.3011 -36.2986 -36.2955 -36.2947 -36.2934 -36.2875 -36.2872 -16.7582 -16.7582 -15.4636 -15.4598 -15.1370 -15.1352 -15.0414 -15.0411 -14.9452 -14.9393 -13.7427 -13.7423 -13.2427 -13.2425 -13.1150 -13.1147 -13.0765 -13.0763 -6.0685 -6.0655 -3.1227 -3.1208 -2.6481 -2.6429 -2.5755 -2.5752 -1.9406 -1.9398 -1.4548 -1.4527 -1.3168 -1.3146 -0.3011 -0.2977 -0.1308 -0.1270 -0.0836 -0.0806 -0.0127 -0.0113 0.4738 0.4746 0.5505 0.5507 0.7351 0.7357 0.8951 0.8977 0.9842 0.9864 1.2397 1.2472 1.3041 1.3130 1.5020 1.5070 1.6316 1.6327 1.6519 1.6575 1.9475 1.9630 2.0320 2.0338 2.0879 2.0898 2.1302 2.1318 2.2585 2.2744 2.3016 2.3057 8.7254 8.7260 10.9726 10.9801 11.7735 11.7750 11.9285 11.9376 12.0712 12.0771 12.2898 12.2931 12.5838 12.5888 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 0.9999 0.9999 0.9922 0.9910 0.8494 0.8340 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2427 ( 9318 PWs) bands (ev): -69.6422 -69.6422 -69.6387 -69.6387 -69.6386 -69.6386 -36.5990 -36.5984 -36.5973 -36.5966 -36.5817 -36.5810 -36.3251 -36.3214 -36.3206 -36.3197 -36.3020 -36.3011 -36.2986 -36.2955 -36.2947 -36.2935 -36.2875 -36.2872 -16.7551 -16.7551 -15.4626 -15.4588 -15.1484 -15.1467 -15.0412 -15.0410 -14.9466 -14.9406 -13.7349 -13.7346 -13.2397 -13.2395 -13.1147 -13.1144 -13.0767 -13.0765 -6.0709 -6.0679 -3.1465 -3.1444 -2.6855 -2.6802 -2.5766 -2.5762 -1.9200 -1.9191 -1.4376 -1.4353 -1.2961 -1.2938 -0.2241 -0.2227 -0.1190 -0.1119 -0.0657 -0.0591 0.0729 0.0816 0.5001 0.5048 0.5334 0.5386 0.7678 0.7705 0.8810 0.8835 0.9132 0.9177 1.0654 1.0727 1.2563 1.2677 1.4669 1.4743 1.5531 1.5565 1.6399 1.6405 1.9797 1.9957 2.0662 2.0674 2.1537 2.1625 2.1757 2.1779 2.2283 2.2332 2.3066 2.3084 9.0509 9.0520 10.5913 10.5954 11.5248 11.5254 11.9447 11.9548 12.0980 12.1050 12.2699 12.2735 12.6542 12.6580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9983 0.5013 0.3443 0.1662 0.1453 0.0042 0.0029 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 9304 PWs) bands (ev): -69.6410 -69.6410 -69.6397 -69.6397 -69.6389 -69.6389 -36.5978 -36.5971 -36.5937 -36.5924 -36.5872 -36.5861 -36.3241 -36.3227 -36.3149 -36.3133 -36.3065 -36.3039 -36.2981 -36.2977 -36.2938 -36.2918 -36.2904 -36.2891 -16.5101 -16.5099 -15.8563 -15.8548 -15.0516 -15.0487 -15.0464 -15.0459 -14.9345 -14.9304 -13.6695 -13.6692 -13.3184 -13.3182 -13.1637 -13.1635 -13.0715 -13.0714 -5.3844 -5.3814 -3.7119 -3.7105 -2.4725 -2.4700 -2.3318 -2.3312 -2.1639 -2.1637 -1.6685 -1.6671 -1.1711 -1.1675 -0.5491 -0.5420 -0.3049 -0.3036 -0.0366 -0.0341 0.3123 0.3151 0.5411 0.5415 0.7171 0.7222 0.7515 0.7552 0.8464 0.8510 1.0269 1.0346 1.1045 1.1114 1.1951 1.1979 1.3181 1.3240 1.6760 1.6796 1.6909 1.6968 1.8250 1.8296 1.9006 1.9069 2.0349 2.0368 2.0853 2.0872 2.1453 2.1472 2.2442 2.2465 9.8995 9.8998 11.1560 11.1579 11.8281 11.8297 11.9517 11.9565 12.3650 12.3653 12.5361 12.5375 12.9839 12.9899 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 0.9998 0.9998 0.9935 0.9925 0.6502 0.6181 0.0013 0.0011 0.0000 0.0000 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 0.4619 0.2427 ( 9310 PWs) bands (ev): -69.6410 -69.6410 -69.6397 -69.6397 -69.6389 -69.6389 -36.5978 -36.5971 -36.5938 -36.5924 -36.5872 -36.5861 -36.3241 -36.3227 -36.3149 -36.3133 -36.3065 -36.3039 -36.2981 -36.2977 -36.2938 -36.2918 -36.2904 -36.2891 -16.5076 -16.5074 -15.8544 -15.8530 -15.0595 -15.0568 -15.0462 -15.0459 -14.9382 -14.9341 -13.6674 -13.6671 -13.3130 -13.3128 -13.1622 -13.1620 -13.0713 -13.0712 -5.3866 -5.3836 -3.7153 -3.7139 -2.5060 -2.5035 -2.3314 -2.3309 -2.1525 -2.1522 -1.6529 -1.6514 -1.1479 -1.1445 -0.4539 -0.4471 -0.2497 -0.2488 -0.0548 -0.0515 0.2473 0.2514 0.5107 0.5123 0.6242 0.6252 0.7041 0.7075 0.8118 0.8137 0.9792 0.9849 1.0354 1.0403 1.2466 1.2567 1.3911 1.3953 1.6947 1.6953 1.7365 1.7420 1.8456 1.8484 1.8860 1.8884 2.0479 2.0497 2.0913 2.0956 2.1530 2.1598 2.2713 2.2738 10.0898 10.0906 11.1452 11.1467 11.5742 11.5804 11.8355 11.8441 12.2821 12.2881 12.4306 12.4367 12.9178 12.9200 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 0.9996 0.9995 0.9899 0.9862 0.5142 0.3907 0.0002 0.0001 0.0000 0.0000 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 0.3464-0.0000 ( 9318 PWs) bands (ev): -69.6414 -69.6414 -69.6391 -69.6391 -69.6391 -69.6391 -36.5967 -36.5967 -36.5956 -36.5953 -36.5856 -36.5846 -36.3236 -36.3197 -36.3195 -36.3168 -36.3039 -36.3026 -36.2983 -36.2966 -36.2953 -36.2913 -36.2896 -36.2892 -16.5744 -16.5742 -15.7669 -15.7647 -15.0727 -15.0700 -15.0474 -15.0471 -14.9285 -14.9231 -13.6870 -13.6866 -13.2882 -13.2880 -13.1747 -13.1743 -13.0641 -13.0640 -5.5433 -5.5393 -3.5883 -3.5869 -2.5334 -2.5301 -2.3615 -2.3610 -2.0950 -2.0947 -1.5589 -1.5580 -1.3040 -1.3013 -0.4740 -0.4652 -0.2543 -0.2532 -0.0133 -0.0078 0.1727 0.1760 0.5786 0.5793 0.6204 0.6214 0.7686 0.7690 0.8597 0.8627 1.0286 1.0314 1.1165 1.1170 1.3295 1.3313 1.3931 1.3931 1.6376 1.6426 1.7015 1.7027 1.7808 1.7837 1.8406 1.8435 2.0522 2.0568 2.0792 2.0812 2.2247 2.2288 2.2524 2.2532 9.5875 9.5879 11.5112 11.5165 11.8382 11.8410 11.9134 11.9224 12.0488 12.0611 12.3452 12.3454 12.9896 12.9937 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 0.9994 0.9992 0.9958 0.9952 0.0054 0.0040 0.0007 0.0007 0.0000 0.0000 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 0.3464 0.2427 ( 9326 PWs) bands (ev): -69.6414 -69.6414 -69.6391 -69.6391 -69.6391 -69.6391 -36.5967 -36.5967 -36.5956 -36.5953 -36.5856 -36.5846 -36.3236 -36.3197 -36.3195 -36.3168 -36.3040 -36.3027 -36.2983 -36.2966 -36.2953 -36.2914 -36.2896 -36.2892 -16.5717 -16.5715 -15.7654 -15.7631 -15.0818 -15.0790 -15.0470 -15.0469 -14.9314 -14.9260 -13.6837 -13.6833 -13.2843 -13.2841 -13.1731 -13.1727 -13.0636 -13.0635 -5.5459 -5.5420 -3.5951 -3.5937 -2.5697 -2.5663 -2.3608 -2.3603 -2.0841 -2.0837 -1.5332 -1.5325 -1.2930 -1.2904 -0.4100 -0.4010 -0.1761 -0.1751 -0.0377 -0.0321 0.1744 0.1776 0.5386 0.5400 0.6327 0.6343 0.7545 0.7555 0.7784 0.7799 1.0095 1.0098 1.0175 1.0210 1.3474 1.3537 1.3801 1.3803 1.6574 1.6607 1.7328 1.7343 1.7936 1.7982 1.8003 1.8021 2.0693 2.0706 2.0969 2.0989 2.2348 2.2356 2.2834 2.2862 9.8459 9.8467 11.1728 11.1785 11.7732 11.7734 11.8911 11.8918 11.9856 11.9956 12.3509 12.3587 12.9270 12.9306 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 0.9980 0.9978 0.9850 0.9826 0.0026 0.0024 0.0001 0.0001 0.0000 0.0000 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 0.5774-0.0000 ( 9318 PWs) bands (ev): -69.6402 -69.6402 -69.6401 -69.6401 -69.6393 -69.6393 -36.5958 -36.5952 -36.5915 -36.5914 -36.5905 -36.5903 -36.3212 -36.3208 -36.3150 -36.3112 -36.3102 -36.3089 -36.2977 -36.2973 -36.2951 -36.2903 -36.2896 -36.2890 -16.3497 -16.3494 -16.0498 -16.0491 -15.0518 -15.0517 -15.0084 -15.0062 -14.9544 -14.9519 -13.6435 -13.6434 -13.3125 -13.3123 -13.2234 -13.2231 -13.0578 -13.0578 -4.9579 -4.9557 -4.1586 -4.1568 -2.3901 -2.3886 -2.2642 -2.2640 -2.1811 -2.1803 -1.6140 -1.6135 -1.1220 -1.1199 -0.8213 -0.8170 -0.3338 -0.3334 -0.0146 -0.0123 0.4497 0.4499 0.5265 0.5316 0.6771 0.6828 0.7760 0.7797 0.9409 0.9457 1.0309 1.0325 1.1094 1.1117 1.1935 1.1940 1.2631 1.2677 1.4210 1.4241 1.5959 1.5981 1.9493 1.9507 1.9692 1.9734 2.0271 2.0355 2.1056 2.1092 2.1207 2.1222 2.2193 2.2254 10.6328 10.6337 10.9738 10.9738 11.6432 11.6470 12.0965 12.1075 12.1814 12.1893 12.6847 12.6861 13.0912 13.0916 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 0.9999 0.9998 0.9718 0.9635 0.9192 0.9102 0.0080 0.0051 0.0000 0.0000 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 0.5774 0.2427 ( 9304 PWs) bands (ev): -69.6402 -69.6402 -69.6401 -69.6401 -69.6393 -69.6393 -36.5958 -36.5951 -36.5915 -36.5914 -36.5904 -36.5903 -36.3212 -36.3208 -36.3150 -36.3112 -36.3101 -36.3089 -36.2977 -36.2973 -36.2951 -36.2903 -36.2896 -36.2890 -16.3475 -16.3472 -16.0478 -16.0471 -15.0514 -15.0513 -15.0148 -15.0127 -14.9591 -14.9566 -13.6445 -13.6444 -13.3070 -13.3068 -13.2206 -13.2203 -13.0569 -13.0568 -4.9609 -4.9587 -4.1616 -4.1598 -2.4110 -2.4096 -2.2631 -2.2631 -2.1817 -2.1810 -1.5933 -1.5926 -1.1068 -1.1047 -0.7659 -0.7613 -0.2913 -0.2911 -0.0385 -0.0368 0.3842 0.3861 0.4578 0.4599 0.7007 0.7057 0.7329 0.7330 0.8778 0.8779 1.0792 1.0844 1.1109 1.1113 1.1527 1.1533 1.2927 1.2988 1.4493 1.4528 1.6386 1.6452 1.9481 1.9518 1.9708 1.9709 2.0018 2.0040 2.0886 2.0935 2.1045 2.1061 2.3063 2.3095 10.7856 10.7865 11.1054 11.1056 11.7077 11.7120 11.7998 11.8073 11.9378 11.9445 12.4878 12.4909 13.3786 13.3790 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 0.9918 0.9882 0.9739 0.9707 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.2427 ( 9326 PWs) bands (ev): -69.6414 -69.6414 -69.6391 -69.6391 -69.6391 -69.6391 -36.5967 -36.5967 -36.5956 -36.5953 -36.5855 -36.5846 -36.3236 -36.3197 -36.3195 -36.3168 -36.3040 -36.3027 -36.2983 -36.2966 -36.2953 -36.2914 -36.2896 -36.2892 -16.5717 -16.5715 -15.7653 -15.7631 -15.0818 -15.0791 -15.0472 -15.0470 -14.9314 -14.9260 -13.6832 -13.6829 -13.2839 -13.2837 -13.1732 -13.1728 -13.0643 -13.0642 -5.5449 -5.5409 -3.5924 -3.5910 -2.5719 -2.5686 -2.3605 -2.3601 -2.0789 -2.0787 -1.5496 -1.5486 -1.2635 -1.2610 -0.3685 -0.3594 -0.2070 -0.2056 0.0163 0.0222 0.0333 0.0374 0.5739 0.5746 0.5950 0.5972 0.7549 0.7588 0.7600 0.7648 0.9397 0.9444 1.0275 1.0323 1.3666 1.3751 1.4402 1.4414 1.6895 1.6946 1.7270 1.7270 1.8036 1.8039 1.8253 1.8261 2.1009 2.1035 2.1114 2.1118 2.2205 2.2218 2.2615 2.2626 9.8118 9.8127 11.1793 11.1848 11.7238 11.7240 11.8018 11.8020 11.9813 11.9900 12.3747 12.3828 12.9835 12.9877 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 0.9799 0.9757 0.9575 0.9561 0.0073 0.0067 0.0004 0.0003 0.0000 0.0000 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 =-0.2000-0.5774 0.2427 ( 9304 PWs) bands (ev): -69.6402 -69.6402 -69.6401 -69.6401 -69.6393 -69.6393 -36.5958 -36.5951 -36.5915 -36.5914 -36.5904 -36.5903 -36.3212 -36.3208 -36.3150 -36.3112 -36.3101 -36.3089 -36.2977 -36.2973 -36.2951 -36.2903 -36.2896 -36.2890 -16.3474 -16.3471 -16.0477 -16.0470 -15.0516 -15.0514 -15.0149 -15.0128 -14.9592 -14.9567 -13.6435 -13.6434 -13.3071 -13.3068 -13.2206 -13.2203 -13.0578 -13.0577 -4.9589 -4.9566 -4.1585 -4.1567 -2.4117 -2.4101 -2.2610 -2.2607 -2.1809 -2.1802 -1.6052 -1.6052 -1.0776 -1.0754 -0.7245 -0.7204 -0.3031 -0.3029 -0.0114 -0.0080 0.2833 0.2857 0.2874 0.2880 0.7122 0.7177 0.7444 0.7466 0.8350 0.8374 1.0897 1.0947 1.1035 1.1049 1.2275 1.2309 1.3649 1.3693 1.4502 1.4535 1.6637 1.6673 1.9683 1.9729 2.0188 2.0250 2.0314 2.0402 2.0919 2.0922 2.0965 2.1028 2.2685 2.2707 10.7032 10.7038 11.0378 11.0379 11.6153 11.6181 11.8219 11.8291 11.9642 11.9698 12.4685 12.4713 13.4000 13.4010 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 0.9999 0.9999 0.9998 0.9895 0.9892 0.9854 0.9769 0.0002 0.0002 0.0000 0.0000 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 2.1538 ev ! total energy = -695.27582155 Ry Harris-Foulkes estimate = -695.27582155 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -570.81304053 Ry hartree contribution = 315.21330873 Ry xc contribution = -132.72753647 Ry ewald contribution = -306.94750960 Ry smearing contrib. (-TS) = -0.00104369 Ry convergence has been achieved in 20 iterations Writing output data file Mg3Si2O9.save init_run : 4.86s CPU 2.69s WALL ( 1 calls) electrons : 197.23s CPU 116.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.57s CPU 1.87s WALL ( 1 calls) potinit : 0.22s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 162.05s CPU 97.21s WALL ( 20 calls) sum_band : 29.07s CPU 15.83s WALL ( 20 calls) v_of_rho : 0.34s CPU 0.19s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.32s CPU 0.18s WALL ( 21 calls) newd : 5.46s CPU 3.48s WALL ( 21 calls) mix_rho : 0.27s CPU 0.15s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.34s WALL ( 492 calls) cegterg : 156.26s CPU 94.19s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.07s CPU 1.52s WALL ( 240 calls) addusdens : 3.17s CPU 2.15s WALL ( 20 calls) Called by *egterg: h_psi : 95.51s CPU 52.71s WALL ( 1030 calls) s_psi : 9.05s CPU 5.02s WALL ( 1030 calls) g_psi : 0.23s CPU 0.13s WALL ( 778 calls) cdiaghg : 30.40s CPU 22.83s WALL ( 1018 calls) cegterg:over : 7.48s CPU 4.96s WALL ( 778 calls) cegterg:upda : 6.61s CPU 4.20s WALL ( 778 calls) cegterg:last : 1.90s CPU 1.47s WALL ( 240 calls) cdiaghg:chol : 1.85s CPU 1.35s WALL ( 1018 calls) cdiaghg:inve : 1.34s CPU 0.96s WALL ( 1018 calls) cdiaghg:para : 2.06s CPU 1.74s WALL ( 2036 calls) Called by h_psi: h_psi:vloc : 73.88s CPU 40.83s WALL ( 1030 calls) h_psi:vnl : 21.25s CPU 11.69s WALL ( 1030 calls) add_vuspsi : 10.98s CPU 5.98s WALL ( 1030 calls) General routines calbec : 14.80s CPU 8.07s WALL ( 1270 calls) fft : 0.59s CPU 0.36s WALL ( 635 calls) ffts : 0.09s CPU 0.06s WALL ( 164 calls) fftw : 82.38s CPU 45.13s WALL ( 314668 calls) interpolate : 0.23s CPU 0.13s WALL ( 164 calls) Parallel routines fft_scatter : 36.93s CPU 20.31s WALL ( 315467 calls) PWSCF : 3m25.67s CPU 2m 7.22s WALL This run was terminated on: 4:14:29 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=