Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:18 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), running on 72 processors 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 k-point group (pool) 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 77 45 12 2175 953 146 Max 78 46 13 2178 970 151 Sum 5599 3253 931 156709 69201 10715 bravais-lattice index = 14 lattice parameter (alat) = 15.8283 a.u. unit-cell volume = 1592.8172 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 15.828307 celldm(2)= 1.000000 celldm(3)= 0.463801 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 0.463801 ) 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 2.156096 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3593493), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7186987), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0780480), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3593493), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7186987), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.0780480), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3593493), wk = 0.0370370 k( 11) = ( 0.3333333 0.5773503 0.7186987), wk = 0.0370370 k( 12) = ( 0.3333333 0.5773503 -1.0780480), wk = 0.0370370 k( 13) = ( -0.3333333 -0.5773503 0.3593493), wk = 0.0370370 k( 14) = ( -0.3333333 -0.5773503 0.7186987), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 k( 13) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0370370 k( 14) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0370370 Dense grid: 156709 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 69201 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 260, 116) NL pseudopotentials 0.74 Mb ( 130, 372) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2178) G-vector shells 0.01 Mb ( 1017) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 260, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 372, 2, 116) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99668, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 48.7 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 16.0 secs total energy = -454.06065767 Ry Harris-Foulkes estimate = -459.24703474 Ry estimated scf accuracy < 7.08469488 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-03, avg # of iterations = 3.2 total cpu time spent up to now is 25.4 secs total energy = -454.40396803 Ry Harris-Foulkes estimate = -460.00891795 Ry estimated scf accuracy < 13.19881261 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-03, avg # of iterations = 3.4 total cpu time spent up to now is 32.0 secs total energy = -456.54859811 Ry Harris-Foulkes estimate = -457.10493805 Ry estimated scf accuracy < 1.48459604 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.3 total cpu time spent up to now is 40.6 secs total energy = -457.11750305 Ry Harris-Foulkes estimate = -457.23714227 Ry estimated scf accuracy < 0.30394185 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 2.8 total cpu time spent up to now is 46.7 secs total energy = -457.17634812 Ry Harris-Foulkes estimate = -457.17654434 Ry estimated scf accuracy < 0.00176555 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 9.9 total cpu time spent up to now is 61.3 secs total energy = -457.18801572 Ry Harris-Foulkes estimate = -457.19135308 Ry estimated scf accuracy < 0.01719639 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 4.5 total cpu time spent up to now is 68.5 secs total energy = -457.18758948 Ry Harris-Foulkes estimate = -457.18869584 Ry estimated scf accuracy < 0.00427608 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 76.1 secs total energy = -457.18807849 Ry Harris-Foulkes estimate = -457.18813488 Ry estimated scf accuracy < 0.00019233 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.9 total cpu time spent up to now is 83.4 secs total energy = -457.18812126 Ry Harris-Foulkes estimate = -457.18812640 Ry estimated scf accuracy < 0.00001079 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.0 total cpu time spent up to now is 93.5 secs total energy = -457.18812825 Ry Harris-Foulkes estimate = -457.18813277 Ry estimated scf accuracy < 0.00001391 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 98.9 secs total energy = -457.18812924 Ry Harris-Foulkes estimate = -457.18812947 Ry estimated scf accuracy < 0.00000103 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 107.8 secs total energy = -457.18812990 Ry Harris-Foulkes estimate = -457.18812992 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 2.6 total cpu time spent up to now is 113.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8633 PWs) bands (ev): -18.4111 -18.4111 -18.1893 -18.1893 -18.1880 -18.1880 -15.5559 -15.5559 -15.5534 -15.5534 -15.3557 -15.3557 -14.5662 -14.5662 -14.5602 -14.5602 -14.2706 -14.2706 -13.0809 -13.0809 -13.0717 -13.0717 -13.0714 -13.0714 -8.0429 -8.0429 -7.0235 -7.0235 -7.0196 -7.0196 -4.8642 -4.8642 -4.4486 -4.4486 -4.4421 -4.4421 -3.6661 -3.6661 -3.6585 -3.6585 -2.9548 -2.9548 -2.9513 -2.9513 -2.5520 -2.5520 -2.2095 -2.2095 -1.8818 -1.8818 -1.2192 -1.2192 -1.2181 -1.2181 -0.6671 -0.6671 -0.6411 -0.6411 -0.6358 -0.6358 -0.0986 -0.0986 0.4085 0.4085 0.4121 0.4121 0.7691 0.7691 0.9537 0.9537 0.9600 0.9600 1.7626 1.7626 1.7716 1.7716 2.0141 2.0141 2.0237 2.0237 2.0804 2.0804 2.1575 2.1575 2.5898 2.5898 2.5946 2.5946 3.0910 3.0910 4.1413 4.1413 6.1462 6.1462 6.1465 6.1465 6.2190 6.2190 6.7850 6.7850 6.7861 6.7861 7.0985 7.0985 7.1060 7.1060 9.9424 9.9424 10.4754 10.4754 10.7719 10.7719 10.8302 10.8302 10.8367 10.8367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3593 ( 8650 PWs) bands (ev): -18.2928 -18.2928 -18.0625 -18.0625 -18.0611 -18.0611 -15.5452 -15.5452 -15.5428 -15.5428 -15.3367 -15.3367 -14.5584 -14.5584 -14.5525 -14.5525 -14.2619 -14.2619 -13.5359 -13.5359 -13.5094 -13.5094 -13.5090 -13.5090 -7.7265 -7.7265 -6.5509 -6.5509 -6.5469 -6.5469 -4.4979 -4.4979 -4.4915 -4.4915 -4.4849 -4.4849 -3.5176 -3.5176 -3.5099 -3.5099 -2.8262 -2.8262 -2.8234 -2.8234 -2.5814 -2.5814 -2.1532 -2.1532 -1.8639 -1.8639 -1.3325 -1.3325 -1.3303 -1.3303 -0.8465 -0.8465 -0.7222 -0.7222 -0.7155 -0.7155 -0.0629 -0.0629 0.5176 0.5176 0.5212 0.5212 0.5595 0.5595 0.9657 0.9657 0.9734 0.9734 1.6063 1.6063 1.7373 1.7373 1.7450 1.7450 1.9343 1.9343 1.9436 1.9436 2.3388 2.3388 2.3808 2.3808 2.3845 2.3845 3.0973 3.0973 4.8374 4.8374 5.4269 5.4269 5.4274 5.4274 5.4728 5.4728 6.7394 6.7394 6.7430 6.7430 7.6060 7.6060 7.6069 7.6069 10.0384 10.0384 10.1740 10.1740 10.7057 10.7057 10.9670 10.9670 10.9698 10.9698 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 0.9998 0.9998 0.9998 0.9998 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7187 ( 8692 PWs) bands (ev): -18.0110 -18.0110 -17.7525 -17.7525 -17.7509 -17.7509 -15.5335 -15.5335 -15.5314 -15.5314 -15.2805 -15.2805 -14.5569 -14.5569 -14.5524 -14.5524 -14.3800 -14.3800 -14.3004 -14.3004 -14.2989 -14.2989 -14.2443 -14.2443 -7.2598 -7.2598 -5.7380 -5.7380 -5.7338 -5.7338 -4.6466 -4.6466 -4.6406 -4.6406 -3.6953 -3.6953 -3.2953 -3.2953 -3.2889 -3.2889 -2.6201 -2.6201 -2.6198 -2.6198 -2.6190 -2.6190 -2.1310 -2.1310 -1.6979 -1.6979 -1.0877 -1.0877 -1.0199 -1.0199 -1.0176 -1.0176 -0.7070 -0.7070 -0.7003 -0.7003 0.0141 0.0141 0.5403 0.5403 0.5458 0.5458 0.5524 0.5524 0.9720 0.9720 0.9823 0.9823 1.0188 1.0188 1.5028 1.5028 1.5054 1.5054 1.8707 1.8707 1.8742 1.8742 2.1019 2.1019 2.1058 2.1058 2.3215 2.3215 3.1073 3.1073 3.6952 3.6952 3.7251 3.7251 3.7260 3.7260 6.2821 6.2821 6.7548 6.7548 6.7590 6.7590 8.5242 8.5242 8.5275 8.5275 9.1614 9.1614 10.1379 10.1379 11.2425 11.2425 11.3208 11.3209 11.3240 11.3240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0780 ( 8680 PWs) bands (ev): -17.8350 -17.8350 -17.5502 -17.5502 -17.5485 -17.5485 -15.5444 -15.5444 -15.5427 -15.5427 -15.2002 -15.2002 -14.8474 -14.8474 -14.7427 -14.7427 -14.7417 -14.7417 -14.5018 -14.5018 -14.4950 -14.4950 -14.2356 -14.2356 -7.0758 -7.0758 -5.3267 -5.3267 -5.3224 -5.3224 -4.8005 -4.8005 -4.7949 -4.7949 -3.3571 -3.3571 -3.2220 -3.2220 -3.2161 -3.2161 -2.6534 -2.6534 -2.6440 -2.6440 -2.6428 -2.6428 -2.1503 -2.1503 -1.5523 -1.5523 -1.0671 -1.0671 -0.6829 -0.6829 -0.6785 -0.6785 0.0521 0.0521 0.1216 0.1216 0.1233 0.1233 0.1537 0.1537 0.1566 0.1566 0.7314 0.7314 1.0092 1.0092 1.0202 1.0202 1.2309 1.2309 1.2313 1.2313 1.2523 1.2523 1.9020 1.9020 1.9067 1.9067 2.1220 2.1220 2.1705 2.1705 2.1856 2.1856 2.2822 2.2822 2.3554 2.3554 2.3594 2.3594 3.1124 3.1124 6.7629 6.7629 6.7671 6.7671 7.5404 7.5404 8.1460 8.1460 9.0120 9.0120 9.0172 9.0172 10.0760 10.0760 11.5481 11.5486 11.5538 11.5543 11.6039 11.7690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 8646 PWs) bands (ev): -18.3627 -18.3627 -18.2389 -18.2389 -18.1961 -18.1961 -15.6999 -15.6999 -15.4472 -15.4472 -15.1694 -15.1694 -14.6903 -14.6903 -14.6103 -14.6103 -14.2479 -14.2479 -13.0782 -13.0782 -13.0751 -13.0751 -13.0736 -13.0736 -7.7644 -7.7644 -7.2359 -7.2359 -7.1078 -7.1078 -4.9752 -4.9752 -4.5572 -4.5572 -4.4978 -4.4978 -3.4466 -3.4466 -3.3578 -3.3578 -2.9823 -2.9823 -2.8900 -2.8900 -2.5599 -2.5599 -2.2772 -2.2772 -1.9720 -1.9720 -1.2697 -1.2697 -1.0250 -1.0250 -0.9150 -0.9150 -0.7772 -0.7772 -0.6289 -0.6289 0.0979 0.0979 0.2924 0.2924 0.6078 0.6078 0.7277 0.7277 0.7409 0.7409 0.8707 0.8707 1.7352 1.7352 1.9747 1.9747 2.0405 2.0405 2.0917 2.0917 2.1544 2.1544 2.2185 2.2185 2.4901 2.4901 2.7259 2.7259 2.8071 2.8071 4.6264 4.6264 5.7065 5.7065 5.9987 5.9987 6.2072 6.2072 6.2129 6.2129 6.3313 6.3313 7.7533 7.7533 8.1046 8.1046 9.7572 9.7572 9.9999 9.9999 10.2656 10.2656 11.0101 11.0101 11.5068 11.5070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3593 ( 8668 PWs) bands (ev): -18.2426 -18.2426 -18.1145 -18.1145 -18.0696 -18.0696 -15.6861 -15.6861 -15.4342 -15.4342 -15.1546 -15.1546 -14.6830 -14.6830 -14.6020 -14.6020 -14.2397 -14.2397 -13.5307 -13.5307 -13.5185 -13.5185 -13.5065 -13.5065 -7.4222 -7.4222 -6.8335 -6.8335 -6.6469 -6.6469 -4.8377 -4.8377 -4.4423 -4.4423 -4.2352 -4.2352 -3.4308 -3.4308 -3.2599 -3.2599 -2.8771 -2.8771 -2.7665 -2.7665 -2.5709 -2.5709 -2.3159 -2.3159 -1.8908 -1.8908 -1.3660 -1.3660 -1.2136 -1.2136 -1.0455 -1.0455 -0.7139 -0.7139 -0.6944 -0.6944 0.1124 0.1124 0.3767 0.3767 0.6181 0.6181 0.6379 0.6379 0.7568 0.7568 0.7976 0.7976 1.5976 1.5976 1.6924 1.6924 1.9168 1.9168 2.0637 2.0637 2.1256 2.1256 2.2165 2.2165 2.3205 2.3205 2.6039 2.6039 2.8390 2.8390 5.1308 5.1308 5.4234 5.4234 5.4322 5.4322 5.4732 5.4732 5.9031 5.9031 6.8012 6.8012 7.6683 7.6683 8.4044 8.4044 9.5386 9.5386 10.3032 10.3032 10.4305 10.4305 11.0617 11.0617 11.3405 11.3405 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 0.9998 0.9998 0.9997 0.9997 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7187 ( 8670 PWs) bands (ev): -17.9548 -17.9548 -17.8122 -17.8122 -17.7617 -17.7617 -15.6593 -15.6593 -15.4131 -15.4131 -15.1145 -15.1145 -14.6927 -14.6927 -14.5997 -14.5997 -14.3496 -14.3496 -14.3146 -14.3146 -14.3097 -14.3097 -14.2230 -14.2230 -6.9173 -6.9173 -6.2043 -6.2043 -5.9182 -5.9182 -4.7092 -4.7092 -4.2223 -4.2223 -3.6766 -3.6766 -3.3639 -3.3639 -3.1262 -3.1262 -2.7812 -2.7812 -2.5769 -2.5769 -2.4572 -2.4572 -2.3812 -2.3812 -1.5765 -1.5765 -1.2654 -1.2654 -1.1641 -1.1641 -0.7565 -0.7565 -0.7245 -0.7245 -0.5347 -0.5347 0.1767 0.1767 0.2886 0.2886 0.5038 0.5038 0.6044 0.6044 0.6774 0.6774 0.8473 0.8473 1.2804 1.2804 1.3317 1.3317 1.6098 1.6098 1.7801 1.7801 2.0310 2.0310 2.1224 2.1224 2.2840 2.2840 2.4747 2.4747 2.8362 2.8362 3.6817 3.6817 3.7295 3.7295 3.7373 3.7373 6.0662 6.0662 6.6334 6.6334 7.3394 7.3394 7.9516 7.9516 8.8402 8.8402 9.0950 9.0950 10.5270 10.5270 11.1289 11.1289 11.2342 11.2342 11.4037 11.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.0780 ( 8696 PWs) bands (ev): -17.7735 -17.7735 -17.6167 -17.6167 -17.5624 -17.5624 -15.6441 -15.6441 -15.4187 -15.4187 -15.0459 -15.0459 -14.8908 -14.8908 -14.7602 -14.7602 -14.7567 -14.7567 -14.5771 -14.5771 -14.5357 -14.5357 -14.2148 -14.2148 -6.7208 -6.7208 -5.9258 -5.9258 -5.6839 -5.6839 -4.5318 -4.5318 -4.3305 -4.3305 -3.4697 -3.4697 -3.3468 -3.3468 -3.0319 -3.0319 -2.6800 -2.6800 -2.6510 -2.6510 -2.5473 -2.5473 -2.4051 -2.4051 -1.3108 -1.3108 -0.8689 -0.8689 -0.7961 -0.7961 -0.6341 -0.6341 -0.2843 -0.2843 -0.1495 -0.1495 0.1358 0.1358 0.3489 0.3489 0.4823 0.4823 0.6985 0.6985 0.8025 0.8025 0.9640 0.9640 1.2315 1.2315 1.2378 1.2378 1.2525 1.2525 1.7148 1.7148 2.1160 2.1160 2.1241 2.1241 2.2049 2.2049 2.2523 2.2523 2.3552 2.3552 2.3782 2.3782 2.5046 2.5046 2.8417 2.8417 6.5736 6.5736 6.9307 6.9307 7.4926 7.4926 8.4535 8.4535 8.7404 8.7404 8.9215 8.9215 10.5817 10.5817 11.2830 11.2830 11.6383 11.6383 11.7454 11.7455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 8613 PWs) bands (ev): -18.2990 -18.2990 -18.2983 -18.2983 -18.2050 -18.2050 -15.7563 -15.7563 -15.2511 -15.2511 -15.2466 -15.2466 -14.6893 -14.6893 -14.6856 -14.6856 -14.2372 -14.2372 -13.0772 -13.0772 -13.0755 -13.0755 -13.0754 -13.0754 -7.4389 -7.4389 -7.4367 -7.4367 -7.2417 -7.2417 -5.0353 -5.0353 -4.5547 -4.5547 -4.5475 -4.5475 -3.2816 -3.2816 -3.2760 -3.2760 -2.9865 -2.9865 -2.8201 -2.8201 -2.5487 -2.5487 -2.5482 -2.5482 -1.5899 -1.5899 -1.5898 -1.5898 -1.0355 -1.0355 -0.8245 -0.8245 -0.8237 -0.8237 -0.7222 -0.7222 0.0804 0.0804 0.4189 0.4189 0.6012 0.6012 0.6017 0.6017 0.8758 0.8758 0.8762 0.8762 1.7259 1.7259 1.7343 1.7343 2.0031 2.0031 2.2077 2.2077 2.2132 2.2132 2.2927 2.2927 2.5683 2.5683 2.5698 2.5698 2.8561 2.8561 5.2910 5.2910 5.2946 5.2946 5.5020 5.5020 6.2099 6.2099 6.2101 6.2101 6.2332 6.2332 8.3595 8.3595 8.3666 8.3666 9.1330 9.1330 9.8803 9.8803 10.6542 10.6542 10.6545 10.6545 11.6839 11.6857 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 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3593 ( 8655 PWs) bands (ev): -18.1739 -18.1739 -18.1733 -18.1733 -18.0855 -18.0855 -15.7204 -15.7204 -15.2584 -15.2584 -15.2542 -15.2542 -14.6687 -14.6687 -14.6648 -14.6648 -14.2294 -14.2294 -13.5352 -13.5352 -13.5125 -13.5125 -13.5120 -13.5120 -7.0107 -7.0107 -7.0089 -7.0089 -6.9423 -6.9423 -4.7359 -4.7359 -4.4270 -4.4270 -4.4198 -4.4198 -3.1786 -3.1786 -3.1718 -3.1718 -3.0065 -3.0065 -2.7328 -2.7328 -2.5450 -2.5450 -2.5447 -2.5447 -1.5232 -1.5232 -1.5202 -1.5202 -1.0797 -1.0797 -1.0022 -1.0022 -1.0003 -1.0003 -0.8150 -0.8150 0.2946 0.2946 0.3648 0.3648 0.5098 0.5098 0.5105 0.5105 0.8910 0.8910 0.8949 0.8949 1.5179 1.5179 1.5256 1.5256 2.0215 2.0215 2.0735 2.0735 2.0750 2.0750 2.2625 2.2625 2.6125 2.6125 2.6139 2.6139 2.6156 2.6156 5.1698 5.1698 5.4579 5.4579 5.4579 5.4579 5.6020 5.6020 6.0758 6.0758 6.0789 6.0789 8.2716 8.2716 8.2735 8.2735 9.2174 9.2174 10.3486 10.3486 10.7189 10.7189 10.7201 10.7201 11.6102 11.6111 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 0.9977 0.9977 0.9977 0.9977 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.7187 ( 8673 PWs) bands (ev): -17.8769 -17.8769 -17.8762 -17.8762 -17.7842 -17.7842 -15.6743 -15.6743 -15.2501 -15.2501 -15.2462 -15.2462 -14.6395 -14.6395 -14.6356 -14.6356 -14.3693 -14.3693 -14.3227 -14.3227 -14.3220 -14.3220 -14.2133 -14.2133 -6.4410 -6.4410 -6.3858 -6.3858 -6.3848 -6.3848 -4.3128 -4.3128 -4.1738 -4.1738 -4.1682 -4.1682 -2.9809 -2.9809 -2.9726 -2.9726 -2.9724 -2.9724 -2.6423 -2.6423 -2.4748 -2.4748 -2.4727 -2.4727 -1.4021 -1.4021 -1.3987 -1.3987 -0.8633 -0.8633 -0.8612 -0.8612 -0.7694 -0.7694 -0.6826 -0.6826 0.1674 0.1674 0.3716 0.3716 0.3745 0.3745 0.4766 0.4766 0.8865 0.8865 0.8913 0.8913 1.2572 1.2572 1.2663 1.2663 1.6370 1.6370 1.8672 1.8672 1.8707 1.8707 2.0553 2.0553 2.5502 2.5502 2.5546 2.5546 2.6264 2.6264 3.7127 3.7127 3.7292 3.7292 3.7302 3.7302 5.7527 5.7527 7.1839 7.1839 7.1844 7.1844 8.3108 8.3108 8.3172 8.3172 9.0187 9.0187 10.9245 10.9246 10.9284 10.9285 11.2390 11.2390 11.5022 11.5043 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 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 k = 0.3333 0.5774-1.0780 ( 8676 PWs) bands (ev): -17.6920 -17.6920 -17.6911 -17.6911 -17.5790 -17.5790 -15.6931 -15.6931 -15.1954 -15.1954 -15.1914 -15.1914 -14.8170 -14.8170 -14.8150 -14.8150 -14.7597 -14.7597 -14.5842 -14.5842 -14.5790 -14.5790 -14.2051 -14.2051 -6.1942 -6.1942 -6.1935 -6.1935 -6.1447 -6.1447 -4.4317 -4.4317 -3.9302 -3.9302 -3.9264 -3.9264 -3.0441 -3.0441 -3.0426 -3.0426 -2.7403 -2.7403 -2.6515 -2.6515 -2.5488 -2.5488 -2.5476 -2.5476 -1.0271 -1.0271 -1.0264 -1.0264 -0.5727 -0.5727 -0.5285 -0.5285 -0.5285 -0.5285 -0.3872 -0.3872 0.0642 0.0642 0.4885 0.4885 0.4944 0.4944 0.8204 0.8204 0.8248 0.8248 1.0098 1.0098 1.2270 1.2270 1.2303 1.2303 1.2305 1.2305 1.7320 1.7320 1.7348 1.7348 1.9988 1.9988 2.2852 2.2852 2.3144 2.3144 2.3172 2.3172 2.6291 2.6291 2.6322 2.6322 2.7103 2.7103 6.4547 6.4547 7.2528 7.2528 7.2537 7.2537 8.6239 8.6239 8.7398 8.7398 8.7436 8.7436 11.0707 11.0707 11.0724 11.0724 11.7843 11.7846 11.7862 11.7863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.3593 ( 8655 PWs) bands (ev): -18.1789 -18.1789 -18.1781 -18.1781 -18.0740 -18.0740 -15.7611 -15.7611 -15.2168 -15.2168 -15.2122 -15.2122 -14.6942 -14.6942 -14.6911 -14.6911 -14.2290 -14.2290 -13.5240 -13.5240 -13.5233 -13.5233 -13.5056 -13.5056 -7.0789 -7.0789 -7.0768 -7.0768 -6.7608 -6.7608 -5.0497 -5.0497 -4.2446 -4.2446 -4.2370 -4.2370 -3.2651 -3.2651 -3.2607 -3.2607 -2.8157 -2.8157 -2.7197 -2.7197 -2.5707 -2.5707 -2.5704 -2.5704 -1.6686 -1.6686 -1.6654 -1.6654 -1.4376 -1.4376 -0.7279 -0.7279 -0.7244 -0.7244 -0.5986 -0.5986 0.0655 0.0655 0.4850 0.4850 0.4865 0.4865 0.6025 0.6025 0.8308 0.8308 0.8314 0.8314 1.6351 1.6351 1.6415 1.6415 1.7197 1.7197 2.1140 2.1140 2.1142 2.1142 2.1620 2.1620 2.4885 2.4885 2.4925 2.4925 2.9247 2.9247 5.3786 5.3786 5.3798 5.3798 5.3954 5.3954 5.5794 5.5794 5.5817 5.5817 6.4471 6.4471 8.4293 8.4293 8.7942 8.7942 8.8034 8.8034 10.1822 10.1822 10.7557 10.7558 10.7590 10.7590 11.6126 11.6160 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 0.0548 0.0548 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.7187 ( 8673 PWs) bands (ev): -17.8843 -17.8843 -17.8834 -17.8834 -17.7667 -17.7667 -15.7433 -15.7433 -15.1660 -15.1660 -15.1612 -15.1612 -14.7265 -14.7265 -14.7256 -14.7256 -14.3175 -14.3175 -14.3131 -14.3131 -14.3100 -14.3100 -14.2130 -14.2130 -6.4878 -6.4878 -6.4864 -6.4864 -6.1738 -6.1738 -4.8397 -4.8397 -3.7725 -3.7725 -3.7664 -3.7664 -3.2541 -3.2541 -3.2517 -3.2517 -2.7355 -2.7355 -2.5946 -2.5946 -2.5945 -2.5945 -2.4178 -2.4178 -1.4102 -1.4102 -1.4043 -1.4043 -1.4010 -1.4010 -0.5192 -0.5192 -0.5188 -0.5188 -0.4996 -0.4996 0.1159 0.1159 0.2601 0.2601 0.2614 0.2614 0.8000 0.8000 0.8058 0.8058 0.8441 0.8441 1.2717 1.2717 1.2756 1.2756 1.3145 1.3145 1.8929 1.8929 1.8992 1.8992 2.0441 2.0441 2.5048 2.5048 2.5077 2.5077 2.8186 2.8186 3.6374 3.6374 3.7528 3.7528 3.7538 3.7538 6.3749 6.3749 6.3778 6.3778 7.2008 7.2008 7.8368 7.8368 9.1114 9.1114 9.1170 9.1170 10.9370 10.9370 10.9423 10.9423 11.0851 11.0851 11.4914 11.4915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.5406 ev ! total energy = -457.18812990 Ry Harris-Foulkes estimate = -457.18812991 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -294.59642784 Ry hartree contribution = 199.80269348 Ry xc contribution = -129.80861090 Ry ewald contribution = -232.58570818 Ry smearing contrib. (-TS) = -0.00007647 Ry convergence has been achieved in 13 iterations Writing output data file SiO2.save init_run : 2.80s CPU 2.98s WALL ( 1 calls) electrons : 106.07s CPU 107.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.57s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 92.04s CPU 93.14s WALL ( 13 calls) sum_band : 12.63s CPU 12.78s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.10s WALL ( 14 calls) newd : 1.22s CPU 1.24s WALL ( 14 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 378 calls) cegterg : 90.09s CPU 91.08s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.56s WALL ( 182 calls) addusdens : 0.46s CPU 0.48s WALL ( 13 calls) Called by *egterg: h_psi : 59.47s CPU 60.45s WALL ( 883 calls) s_psi : 4.16s CPU 4.19s WALL ( 883 calls) g_psi : 0.06s CPU 0.06s WALL ( 687 calls) cdiaghg : 20.75s CPU 20.80s WALL ( 869 calls) cegterg:over : 3.36s CPU 3.36s WALL ( 687 calls) cegterg:upda : 2.03s CPU 2.02s WALL ( 687 calls) cegterg:last : 0.91s CPU 0.88s WALL ( 196 calls) cdiaghg:chol : 0.99s CPU 0.97s WALL ( 869 calls) cdiaghg:inve : 0.68s CPU 0.70s WALL ( 869 calls) cdiaghg:para : 1.44s CPU 1.44s WALL ( 1738 calls) Called by h_psi: h_psi:vloc : 49.89s CPU 50.92s WALL ( 883 calls) h_psi:vnl : 9.46s CPU 9.44s WALL ( 883 calls) add_vuspsi : 4.84s CPU 4.78s WALL ( 883 calls) General routines calbec : 6.17s CPU 6.21s WALL ( 1065 calls) fft : 0.24s CPU 0.26s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 55.65s CPU 56.81s WALL ( 292156 calls) interpolate : 0.11s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 33.20s CPU 33.68s WALL ( 292682 calls) PWSCF : 1m53.14s CPU 1m57.98s WALL This run was terminated on: 8:35:16 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=