Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 19 5 1706 749 117 Max 33 20 6 1717 771 126 Sum 1177 685 199 61531 27311 4383 bravais-lattice index = 14 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 625.4402 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 7.275445 celldm(2)= 1.000000 celldm(3)= 1.875325 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 1.875325 ) 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 0.533241 ) 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 (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 - cryst. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 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 ) 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 - cryst. axis [1,1,0] -C2 -2 180 deg rotation - cryst. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1777470), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1924501 0.1777470), wk = 0.0370370 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3849002 0.1777470), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5773503 0.1777470), wk = 0.0370370 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.2886751 0.1777470), wk = 0.0370370 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.4811252 0.1777470), wk = 0.0370370 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1777470), wk = 0.0370370 k( 15) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0185185 k( 16) = ( 0.0000000 0.1924501 -0.1777470), wk = 0.0370370 k( 17) = ( -0.1666667 0.0962250 0.1777470), wk = 0.0185185 k( 18) = ( 0.1666667 -0.0962250 0.1777470), wk = 0.0185185 k( 19) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0185185 k( 20) = ( 0.0000000 0.3849002 -0.1777470), wk = 0.0370370 k( 21) = ( -0.3333333 0.1924501 0.1777470), wk = 0.0185185 k( 22) = ( 0.3333333 -0.1924501 0.1777470), wk = 0.0185185 k( 23) = ( 0.5000000 -0.2886751 -0.0000000), wk = 0.0092593 k( 24) = ( 0.5000000 -0.2886751 0.1777470), wk = 0.0185185 k( 25) = ( -0.1666667 0.2886751 -0.0000000), wk = 0.0370370 k( 26) = ( -0.1666667 0.2886751 -0.1777470), wk = 0.0370370 k( 27) = ( 0.1666667 -0.2886751 -0.1777470), wk = 0.0370370 k( 28) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0370370 k( 29) = ( -0.3333333 0.3849002 -0.0000000), wk = 0.0370370 k( 30) = ( -0.1666667 0.4811252 -0.1777470), wk = 0.0370370 k( 31) = ( 0.1666667 -0.4811252 -0.1777470), wk = 0.0370370 k( 32) = ( -0.3333333 0.3849002 0.1777470), wk = 0.0370370 k( 33) = ( 0.3333333 -0.3849002 0.1777470), wk = 0.0370370 k( 34) = ( -0.3333333 -0.3849002 -0.1777470), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 16) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 17) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 18) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 19) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 20) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 21) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 22) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 23) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 24) = ( 0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 26) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0370370 k( 27) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0370370 k( 28) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0370370 k( 29) = ( -0.3333333 0.5000000 0.0000000), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0370370 k( 31) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0370370 k( 32) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 k( 33) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 34) = ( -0.3333333 -0.1666667 -0.3333333), wk = 0.0370370 Dense grid: 61531 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 27311 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 218, 58) NL pseudopotentials 0.31 Mb ( 109, 186) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1708) G-vector shells 0.01 Mb ( 787) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 218, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99834, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 3.8 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 11.1 secs total energy = -225.94477568 Ry Harris-Foulkes estimate = -226.99828974 Ry estimated scf accuracy < 1.59738841 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.3 secs total energy = -226.24320288 Ry Harris-Foulkes estimate = -226.49311393 Ry estimated scf accuracy < 0.40187194 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-04, avg # of iterations = 3.8 total cpu time spent up to now is 22.3 secs total energy = -226.34774850 Ry Harris-Foulkes estimate = -226.35024012 Ry estimated scf accuracy < 0.00675646 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.41E-05, avg # of iterations = 8.4 total cpu time spent up to now is 31.3 secs total energy = -226.36980614 Ry Harris-Foulkes estimate = -226.37771153 Ry estimated scf accuracy < 0.01471989 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 5.4 total cpu time spent up to now is 39.4 secs total energy = -226.37327241 Ry Harris-Foulkes estimate = -226.37343933 Ry estimated scf accuracy < 0.00039624 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 2.4 total cpu time spent up to now is 43.2 secs total energy = -226.37330820 Ry Harris-Foulkes estimate = -226.37331997 Ry estimated scf accuracy < 0.00002141 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 4.3 total cpu time spent up to now is 50.9 secs total energy = -226.37335250 Ry Harris-Foulkes estimate = -226.37337098 Ry estimated scf accuracy < 0.00004846 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 1.7 total cpu time spent up to now is 54.4 secs total energy = -226.37335158 Ry Harris-Foulkes estimate = -226.37335509 Ry estimated scf accuracy < 0.00001176 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 3.2 total cpu time spent up to now is 59.9 secs total energy = -226.37335602 Ry Harris-Foulkes estimate = -226.37335604 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 4.9 total cpu time spent up to now is 67.7 secs total energy = -226.37335608 Ry Harris-Foulkes estimate = -226.37335624 Ry estimated scf accuracy < 0.00000040 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 4.4 total cpu time spent up to now is 74.3 secs total energy = -226.37335611 Ry Harris-Foulkes estimate = -226.37335612 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-11, avg # of iterations = 2.1 total cpu time spent up to now is 78.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3371 PWs) bands (ev): -20.9945 -20.9945 -20.5064 -20.5064 -20.5040 -20.5040 -12.6599 -12.6599 -12.6518 -12.6518 -10.9748 -10.9748 -7.9568 -7.9568 -6.0811 -6.0811 -6.0772 -6.0772 -1.9167 -1.9167 -1.9065 -1.9065 -1.8895 -1.8895 -1.0331 -1.0331 -1.0262 -1.0262 -0.8617 -0.8617 2.0147 2.0147 2.0289 2.0289 3.4178 3.4178 3.6731 3.6731 4.8690 4.8690 4.8771 4.8771 6.4824 6.4824 7.7762 7.7762 7.7784 7.7784 12.4146 12.4146 12.4147 12.4147 13.4717 13.4717 14.5256 14.5256 14.5418 14.5418 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 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 0.1777 ( 3390 PWs) bands (ev): -20.9244 -20.9229 -20.7370 -20.7345 -20.3434 -20.3424 -13.0418 -13.0388 -12.0149 -12.0045 -11.3229 -11.3144 -7.5945 -7.5888 -6.8377 -6.8318 -5.5862 -5.5848 -2.1386 -2.1359 -1.8173 -1.8106 -1.7484 -1.7366 -1.0894 -1.0872 -1.0124 -1.0020 -0.9308 -0.9250 1.9609 1.9766 2.6013 2.6170 2.8077 2.8195 3.9604 3.9698 4.4451 4.4559 5.0247 5.0331 6.7452 6.7454 7.3066 7.3075 7.9882 7.9894 12.5884 12.5904 12.6757 12.6764 13.1875 13.1911 14.3143 14.3245 14.4198 14.4229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3378 PWs) bands (ev): -20.9580 -20.9578 -20.5033 -20.5030 -20.4897 -20.4896 -12.7396 -12.7383 -12.7208 -12.7194 -11.0036 -11.0032 -7.8884 -7.8884 -6.0270 -6.0267 -5.9955 -5.9953 -2.4483 -2.4412 -1.9930 -1.9892 -1.7648 -1.7560 -1.2716 -1.2587 -1.0508 -1.0428 -0.9353 -0.9258 2.2268 2.2297 2.4014 2.4037 3.5504 3.5537 3.8538 3.8569 4.9441 4.9529 5.0399 5.0462 6.4871 6.4884 7.7095 7.7107 7.9588 7.9605 12.1521 12.1533 12.4201 12.4234 13.1642 13.1677 14.0159 14.0197 14.4264 14.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1777 ( 3398 PWs) bands (ev): -20.8914 -20.8899 -20.7155 -20.7130 -20.3440 -20.3429 -13.1224 -13.1193 -12.0738 -12.0635 -11.3612 -11.3529 -7.5211 -7.5153 -6.7621 -6.7560 -5.5343 -5.5328 -2.4088 -2.4056 -1.9792 -1.9694 -1.8673 -1.8578 -1.4200 -1.4091 -0.9486 -0.9391 -0.8689 -0.8616 2.1890 2.2027 2.8014 2.8163 3.0888 3.0995 4.0508 4.0611 4.5873 4.5971 5.1901 5.1970 6.7425 6.7434 7.2750 7.2762 8.1959 8.1974 11.9549 11.9568 12.6202 12.6254 13.3191 13.3214 14.2976 14.3014 14.4739 14.4803 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 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 ( 3394 PWs) bands (ev): -20.8789 -20.8786 -20.5038 -20.5034 -20.4587 -20.4586 -12.9038 -12.9027 -12.8459 -12.8446 -11.0606 -11.0601 -7.7372 -7.7371 -5.9331 -5.9326 -5.8196 -5.8192 -3.0145 -3.0107 -2.1044 -2.0963 -1.9826 -1.9757 -1.6923 -1.6813 -1.2680 -1.2634 -0.8294 -0.8264 2.4007 2.4024 3.1152 3.1194 3.8953 3.9027 4.1010 4.1045 5.2326 5.2466 5.4131 5.4214 6.7527 6.7534 7.7092 7.7095 8.0971 8.0984 11.6261 11.6283 11.9673 11.9715 13.0201 13.0240 13.7248 13.7264 14.2667 14.2717 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 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 0.1777 ( 3399 PWs) bands (ev): -20.8209 -20.8192 -20.6727 -20.6701 -20.3480 -20.3469 -13.2820 -13.2790 -12.1924 -12.1826 -11.4314 -11.4234 -7.3611 -7.3551 -6.6045 -6.5979 -5.4427 -5.4410 -2.9051 -2.9015 -2.3989 -2.3895 -1.9152 -1.9141 -1.6470 -1.6351 -1.1214 -1.1116 -0.8997 -0.8899 2.3535 2.3594 3.2777 3.2882 3.6951 3.7024 4.2100 4.2220 5.0139 5.0186 5.5614 5.5640 6.8728 6.8733 7.4799 7.4810 8.2046 8.2063 11.4064 11.4076 12.3873 12.3933 13.0220 13.0277 13.6688 13.6742 14.4843 14.4905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3426 PWs) bands (ev): -20.8349 -20.8349 -20.5075 -20.5075 -20.4431 -20.4431 -12.9854 -12.9854 -12.9054 -12.9054 -11.0889 -11.0889 -7.6520 -7.6520 -5.8931 -5.8931 -5.7266 -5.7266 -3.2462 -3.2462 -2.1741 -2.1741 -2.0197 -2.0197 -1.9488 -1.9488 -1.3818 -1.3818 -0.7553 -0.7553 2.3855 2.3855 3.4382 3.4382 4.0992 4.0992 4.2086 4.2086 5.4711 5.4711 5.5792 5.5792 7.3755 7.3755 7.4501 7.4501 8.0345 8.0345 11.4786 11.4786 11.5476 11.5476 13.1344 13.1344 13.2912 13.2912 14.1709 14.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1777 ( 3404 PWs) bands (ev): -20.7843 -20.7826 -20.6486 -20.6459 -20.3533 -20.3522 -13.3595 -13.3567 -12.2539 -12.2445 -11.4640 -11.4563 -7.2732 -7.2669 -6.5117 -6.5047 -5.4174 -5.4155 -3.0833 -3.0787 -2.6471 -2.6385 -1.9536 -1.9495 -1.7245 -1.7152 -1.2559 -1.2453 -0.8509 -0.8426 2.2975 2.3020 3.4416 3.4499 3.9448 3.9539 4.4955 4.5072 5.4117 5.4227 5.5751 5.5854 7.3086 7.3096 7.4677 7.4694 7.9987 7.9995 11.1677 11.1686 12.0834 12.0867 12.9963 12.9993 13.3158 13.3195 14.3915 14.4012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3404 PWs) bands (ev): -20.8999 -20.8995 -20.4989 -20.4984 -20.4704 -20.4702 -12.8538 -12.8537 -12.8219 -12.8214 -11.0481 -11.0476 -7.7783 -7.7783 -5.9427 -5.9420 -5.8773 -5.8768 -2.8214 -2.8153 -2.2325 -2.2259 -1.8910 -1.8855 -1.5739 -1.5629 -1.0655 -1.0623 -0.9831 -0.9824 2.5671 2.5697 2.8319 2.8333 3.7455 3.7522 4.0916 4.0947 5.0400 5.0464 5.3624 5.3628 6.6631 6.6643 7.6185 7.6192 8.1812 8.1813 11.7960 11.7974 12.1147 12.1192 12.9564 12.9625 14.0428 14.0433 14.3575 14.3603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1777 ( 3407 PWs) bands (ev): -20.8403 -20.8387 -20.6816 -20.6790 -20.3473 -20.3462 -13.2403 -13.2373 -12.1631 -12.1532 -11.4169 -11.4089 -7.4043 -7.3984 -6.6396 -6.6331 -5.4698 -5.4681 -2.7106 -2.7057 -2.3095 -2.3015 -2.0577 -2.0543 -1.5453 -1.5388 -1.1007 -1.0912 -0.8291 -0.8200 2.4659 2.4769 3.0179 3.0305 3.5163 3.5284 4.3596 4.3700 4.7162 4.7247 5.4657 5.4719 6.7570 6.7578 7.5267 7.5280 8.1948 8.1959 11.6526 11.6548 12.3513 12.3538 13.0771 13.0832 13.9134 13.9162 14.2247 14.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3419 PWs) bands (ev): -20.8364 -20.8361 -20.4958 -20.4955 -20.4538 -20.4537 -12.9677 -12.9672 -12.9183 -12.9178 -11.0957 -11.0955 -7.6567 -7.6567 -5.8635 -5.8628 -5.7574 -5.7570 -3.1001 -3.0973 -2.4198 -2.4155 -2.0861 -2.0821 -1.9225 -1.9173 -1.1855 -1.1818 -0.8789 -0.8765 2.7227 2.7236 3.3593 3.3624 3.9426 3.9478 4.3343 4.3392 5.2311 5.2368 5.5144 5.5164 7.2151 7.2162 7.6195 7.6205 8.1115 8.1124 11.5760 11.5781 11.7051 11.7080 12.7507 12.7603 13.9031 13.9101 14.1954 14.1995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1777 ( 3410 PWs) bands (ev): -20.7845 -20.7828 -20.6484 -20.6457 -20.3535 -20.3524 -13.3567 -13.3538 -12.2478 -12.2382 -11.4745 -11.4667 -7.2763 -7.2701 -6.5136 -6.5067 -5.4149 -5.4131 -3.0051 -2.9996 -2.5892 -2.5803 -2.1843 -2.1797 -1.6450 -1.6355 -1.2845 -1.2740 -0.8913 -0.8813 2.6549 2.6615 3.3902 3.3984 3.9109 3.9205 4.4873 4.4990 5.1361 5.1398 5.5652 5.5689 7.1480 7.1488 7.6204 7.6209 8.0879 8.0892 11.2789 11.2802 12.2117 12.2137 12.7902 12.7971 13.3644 13.3723 14.2793 14.2818 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 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 ( 3420 PWs) bands (ev): -20.8148 -20.8148 -20.4730 -20.4727 -20.4702 -20.4702 -12.9785 -12.9785 -12.9711 -12.9710 -11.1182 -11.1182 -7.6171 -7.6171 -5.7814 -5.7801 -5.7755 -5.7755 -2.8664 -2.8664 -2.8589 -2.8534 -2.1512 -2.1512 -2.0379 -2.0379 -1.0291 -1.0235 -1.0157 -1.0157 3.2912 3.2915 3.3055 3.3055 3.7507 3.7507 4.7137 4.7137 5.2184 5.2184 5.2295 5.2300 7.6016 7.6038 7.6038 7.6040 8.0230 8.0230 11.6245 11.6245 11.6285 11.6289 12.6030 12.6030 14.1846 14.1846 14.1905 14.1931 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 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 0.1777 ( 3441 PWs) bands (ev): -20.7661 -20.7644 -20.6351 -20.6323 -20.3576 -20.3565 -13.3918 -13.3889 -12.2709 -12.2613 -11.5037 -11.4958 -7.2338 -7.2276 -6.4656 -6.4584 -5.4055 -5.4036 -2.9662 -2.9562 -2.6823 -2.6725 -2.4031 -2.3936 -1.6396 -1.6300 -1.3968 -1.3865 -0.9058 -0.8953 3.0917 3.1072 3.4276 3.4416 3.8105 3.8188 4.9802 4.9914 5.0389 5.0445 5.2519 5.2648 7.3042 7.3046 7.8230 7.8242 7.9590 7.9598 11.2335 11.2351 12.2279 12.2313 12.5346 12.5348 13.4469 13.4536 13.8533 13.8599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0962 0.0000 ( 3378 PWs) bands (ev): -20.9580 -20.9578 -20.5033 -20.5030 -20.4898 -20.4896 -12.7396 -12.7383 -12.7208 -12.7194 -11.0036 -11.0032 -7.8884 -7.8884 -6.0270 -6.0267 -5.9956 -5.9953 -2.4483 -2.4412 -1.9930 -1.9892 -1.7648 -1.7560 -1.2716 -1.2587 -1.0508 -1.0428 -0.9353 -0.9258 2.2268 2.2297 2.4014 2.4037 3.5504 3.5537 3.8538 3.8569 4.9441 4.9529 5.0399 5.0462 6.4871 6.4884 7.7095 7.7107 7.9588 7.9605 12.1521 12.1533 12.4201 12.4234 13.1642 13.1677 14.0159 14.0197 14.4264 14.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1777 ( 3398 PWs) bands (ev): -20.8920 -20.8905 -20.7145 -20.7120 -20.3444 -20.3433 -13.1214 -13.1184 -12.0753 -12.0651 -11.3609 -11.3526 -7.5211 -7.5153 -6.7586 -6.7525 -5.5386 -5.5370 -2.2512 -2.2419 -2.2125 -2.2075 -1.8558 -1.8545 -1.3434 -1.3389 -1.0147 -1.0047 -0.7925 -0.7841 2.1639 2.1769 2.8015 2.8141 3.0466 3.0592 4.1479 4.1569 4.5726 4.5838 5.1590 5.1684 6.6771 6.6779 7.4184 7.4193 8.1082 8.1087 12.1191 12.1213 12.4926 12.4956 13.2836 13.2860 14.1594 14.1633 14.3260 14.3287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0962 0.1777 ( 3398 PWs) bands (ev): -20.8920 -20.8905 -20.7145 -20.7120 -20.3444 -20.3433 -13.1214 -13.1184 -12.0753 -12.0651 -11.3609 -11.3526 -7.5211 -7.5153 -6.7586 -6.7525 -5.5386 -5.5370 -2.2512 -2.2419 -2.2125 -2.2075 -1.8558 -1.8545 -1.3434 -1.3389 -1.0147 -1.0047 -0.7925 -0.7841 2.1639 2.1769 2.8015 2.8141 3.0466 3.0592 4.1479 4.1569 4.5726 4.5838 5.1590 5.1684 6.6771 6.6778 7.4184 7.4193 8.1082 8.1087 12.1191 12.1213 12.4926 12.4956 13.2836 13.2860 14.1594 14.1633 14.3260 14.3287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0962 0.1777 ( 3398 PWs) bands (ev): -20.8914 -20.8899 -20.7155 -20.7130 -20.3440 -20.3429 -13.1224 -13.1193 -12.0738 -12.0635 -11.3612 -11.3529 -7.5211 -7.5153 -6.7621 -6.7560 -5.5343 -5.5328 -2.4088 -2.4056 -1.9792 -1.9694 -1.8673 -1.8578 -1.4200 -1.4091 -0.9486 -0.9391 -0.8689 -0.8616 2.1890 2.2027 2.8014 2.8163 3.0888 3.0995 4.0508 4.0611 4.5873 4.5971 5.1901 5.1970 6.7425 6.7434 7.2750 7.2762 8.1959 8.1974 11.9549 11.9568 12.6202 12.6254 13.3191 13.3214 14.2976 14.3014 14.4739 14.4803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1925 0.0000 ( 3394 PWs) bands (ev): -20.8789 -20.8786 -20.5038 -20.5034 -20.4588 -20.4586 -12.9039 -12.9027 -12.8459 -12.8446 -11.0606 -11.0601 -7.7372 -7.7371 -5.9331 -5.9326 -5.8196 -5.8193 -3.0145 -3.0107 -2.1044 -2.0963 -1.9826 -1.9757 -1.6923 -1.6813 -1.2680 -1.2634 -0.8294 -0.8264 2.4007 2.4024 3.1152 3.1194 3.8953 3.9027 4.1010 4.1045 5.2326 5.2466 5.4130 5.4214 6.7527 6.7534 7.7092 7.7095 8.0971 8.0984 11.6262 11.6283 11.9673 11.9715 13.0201 13.0240 13.7248 13.7264 14.2667 14.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1777 ( 3399 PWs) bands (ev): -20.8233 -20.8217 -20.6687 -20.6660 -20.3497 -20.3486 -13.2794 -13.2766 -12.1961 -12.1865 -11.4310 -11.4232 -7.3622 -7.3561 -6.5916 -6.5848 -5.4579 -5.4561 -2.8106 -2.8048 -2.5067 -2.4999 -1.9794 -1.9773 -1.6196 -1.6168 -1.1556 -1.1451 -0.7657 -0.7582 2.2653 2.2715 3.3057 3.3124 3.5404 3.5507 4.5422 4.5530 4.9086 4.9222 5.5022 5.5137 6.7841 6.7846 7.7362 7.7369 8.0457 8.0474 11.4937 11.4967 12.0887 12.0941 13.1679 13.1750 13.8351 13.8416 14.0869 14.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1925 0.1777 ( 3399 PWs) bands (ev): -20.8233 -20.8217 -20.6687 -20.6660 -20.3497 -20.3486 -13.2795 -13.2766 -12.1961 -12.1865 -11.4310 -11.4232 -7.3622 -7.3561 -6.5916 -6.5848 -5.4579 -5.4561 -2.8106 -2.8048 -2.5067 -2.4999 -1.9794 -1.9773 -1.6196 -1.6168 -1.1556 -1.1451 -0.7657 -0.7582 2.2653 2.2715 3.3057 3.3124 3.5404 3.5507 4.5422 4.5530 4.9085 4.9222 5.5022 5.5137 6.7841 6.7846 7.7362 7.7369 8.0457 8.0474 11.4937 11.4967 12.0887 12.0941 13.1679 13.1750 13.8351 13.8416 14.0869 14.0942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1925 0.1777 ( 3399 PWs) bands (ev): -20.8209 -20.8192 -20.6727 -20.6701 -20.3480 -20.3469 -13.2820 -13.2790 -12.1924 -12.1826 -11.4314 -11.4234 -7.3611 -7.3551 -6.6045 -6.5979 -5.4427 -5.4410 -2.9051 -2.9015 -2.3989 -2.3895 -1.9152 -1.9141 -1.6470 -1.6351 -1.1214 -1.1116 -0.8997 -0.8899 2.3535 2.3594 3.2777 3.2882 3.6951 3.7024 4.2100 4.2221 5.0139 5.0186 5.5614 5.5640 6.8727 6.8733 7.4799 7.4810 8.2046 8.2063 11.4064 11.4076 12.3873 12.3934 13.0220 13.0277 13.6688 13.6742 14.4843 14.4905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887-0.0000 ( 3426 PWs) bands (ev): -20.8349 -20.8349 -20.5075 -20.5075 -20.4431 -20.4431 -12.9854 -12.9854 -12.9054 -12.9054 -11.0889 -11.0889 -7.6520 -7.6520 -5.8931 -5.8931 -5.7266 -5.7266 -3.2462 -3.2462 -2.1741 -2.1741 -2.0196 -2.0196 -1.9488 -1.9488 -1.3818 -1.3818 -0.7553 -0.7553 2.3855 2.3855 3.4382 3.4382 4.0992 4.0992 4.2086 4.2086 5.4711 5.4711 5.5792 5.5792 7.3754 7.3754 7.4501 7.4501 8.0345 8.0345 11.4786 11.4786 11.5476 11.5476 13.1344 13.1344 13.2912 13.2912 14.1709 14.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887 0.1777 ( 3404 PWs) bands (ev): -20.7843 -20.7826 -20.6486 -20.6459 -20.3533 -20.3522 -13.3595 -13.3567 -12.2539 -12.2445 -11.4640 -11.4563 -7.2732 -7.2669 -6.5117 -6.5047 -5.4174 -5.4155 -3.0833 -3.0787 -2.6471 -2.6385 -1.9536 -1.9495 -1.7245 -1.7152 -1.2559 -1.2453 -0.8509 -0.8426 2.2975 2.3020 3.4416 3.4499 3.9448 3.9539 4.4955 4.5072 5.4117 5.4227 5.5751 5.5854 7.3086 7.3096 7.4677 7.4694 7.9987 7.9995 11.1677 11.1686 12.0834 12.0868 12.9963 12.9993 13.3158 13.3195 14.3915 14.4012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.2887-0.0000 ( 3404 PWs) bands (ev): -20.8999 -20.8995 -20.4989 -20.4984 -20.4704 -20.4702 -12.8538 -12.8538 -12.8219 -12.8214 -11.0481 -11.0476 -7.7783 -7.7783 -5.9427 -5.9420 -5.8773 -5.8768 -2.8214 -2.8153 -2.2325 -2.2259 -1.8910 -1.8855 -1.5739 -1.5629 -1.0655 -1.0623 -0.9831 -0.9824 2.5672 2.5697 2.8319 2.8333 3.7455 3.7522 4.0916 4.0947 5.0400 5.0464 5.3624 5.3628 6.6631 6.6643 7.6185 7.6192 8.1812 8.1813 11.7960 11.7974 12.1147 12.1192 12.9564 12.9625 14.0428 14.0433 14.3575 14.3603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.2887-0.1777 ( 3407 PWs) bands (ev): -20.8403 -20.8387 -20.6816 -20.6790 -20.3473 -20.3462 -13.2403 -13.2373 -12.1631 -12.1532 -11.4169 -11.4089 -7.4043 -7.3984 -6.6396 -6.6331 -5.4698 -5.4681 -2.7106 -2.7057 -2.3095 -2.3015 -2.0577 -2.0543 -1.5453 -1.5388 -1.1007 -1.0912 -0.8291 -0.8200 2.4659 2.4769 3.0179 3.0305 3.5164 3.5284 4.3596 4.3700 4.7162 4.7247 5.4657 5.4719 6.7570 6.7578 7.5267 7.5280 8.1948 8.1959 11.6526 11.6548 12.3513 12.3538 13.0771 13.0832 13.9134 13.9162 14.2247 14.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.1777 ( 3407 PWs) bands (ev): -20.8403 -20.8387 -20.6816 -20.6790 -20.3473 -20.3462 -13.2403 -13.2373 -12.1631 -12.1532 -11.4169 -11.4089 -7.4043 -7.3984 -6.6396 -6.6331 -5.4698 -5.4681 -2.7106 -2.7057 -2.3095 -2.3015 -2.0577 -2.0543 -1.5453 -1.5388 -1.1007 -1.0912 -0.8291 -0.8200 2.4659 2.4769 3.0179 3.0305 3.5164 3.5284 4.3596 4.3700 4.7162 4.7247 5.4657 5.4719 6.7570 6.7578 7.5267 7.5280 8.1948 8.1959 11.6526 11.6548 12.3513 12.3538 13.0771 13.0832 13.9134 13.9161 14.2247 14.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.0000 ( 3419 PWs) bands (ev): -20.8364 -20.8361 -20.4958 -20.4955 -20.4538 -20.4537 -12.9677 -12.9672 -12.9183 -12.9178 -11.0957 -11.0955 -7.6567 -7.6567 -5.8634 -5.8628 -5.7574 -5.7570 -3.1001 -3.0973 -2.4198 -2.4155 -2.0861 -2.0821 -1.9225 -1.9173 -1.1855 -1.1818 -0.8789 -0.8765 2.7227 2.7236 3.3593 3.3624 3.9426 3.9478 4.3343 4.3392 5.2311 5.2368 5.5144 5.5164 7.2151 7.2162 7.6195 7.6205 8.1115 8.1124 11.5760 11.5781 11.7052 11.7080 12.7507 12.7603 13.9031 13.9101 14.1954 14.1995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3849-0.0000 ( 3419 PWs) bands (ev): -20.8364 -20.8361 -20.4958 -20.4955 -20.4538 -20.4537 -12.9677 -12.9672 -12.9183 -12.9178 -11.0957 -11.0955 -7.6567 -7.6567 -5.8634 -5.8628 -5.7574 -5.7570 -3.1001 -3.0973 -2.4198 -2.4155 -2.0861 -2.0821 -1.9225 -1.9173 -1.1855 -1.1818 -0.8789 -0.8765 2.7227 2.7236 3.3593 3.3624 3.9426 3.9478 4.3343 4.3393 5.2311 5.2368 5.5144 5.5164 7.2151 7.2162 7.6195 7.6205 8.1115 8.1124 11.5760 11.5781 11.7051 11.7080 12.7507 12.7603 13.9031 13.9101 14.1954 14.1995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1777 ( 3410 PWs) bands (ev): -20.7855 -20.7838 -20.6467 -20.6440 -20.3542 -20.3531 -13.3559 -13.3531 -12.2490 -12.2394 -11.4744 -11.4666 -7.2769 -7.2707 -6.5087 -6.5016 -5.4206 -5.4188 -2.9726 -2.9659 -2.6312 -2.6225 -2.1857 -2.1802 -1.6509 -1.6432 -1.2933 -1.2822 -0.8522 -0.8431 2.6113 2.6180 3.4376 3.4455 3.8195 3.8294 4.6514 4.6618 5.0492 5.0591 5.5597 5.5680 7.0964 7.0971 7.8141 7.8159 7.9448 7.9459 11.3079 11.3107 12.0910 12.0941 12.8320 12.8380 13.5048 13.5109 14.1054 14.1095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4811-0.1777 ( 3410 PWs) bands (ev): -20.7845 -20.7828 -20.6484 -20.6457 -20.3535 -20.3524 -13.3567 -13.3538 -12.2478 -12.2382 -11.4745 -11.4667 -7.2763 -7.2701 -6.5136 -6.5067 -5.4149 -5.4131 -3.0051 -2.9996 -2.5892 -2.5803 -2.1843 -2.1797 -1.6450 -1.6355 -1.2845 -1.2740 -0.8913 -0.8813 2.6549 2.6615 3.3901 3.3984 3.9109 3.9205 4.4873 4.4990 5.1361 5.1399 5.5652 5.5689 7.1480 7.1488 7.6204 7.6209 8.0879 8.0892 11.2789 11.2802 12.2117 12.2137 12.7902 12.7971 13.3644 13.3723 14.2793 14.2818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3849 0.1777 ( 3410 PWs) bands (ev): -20.7855 -20.7838 -20.6467 -20.6440 -20.3542 -20.3531 -13.3559 -13.3531 -12.2490 -12.2394 -11.4744 -11.4666 -7.2769 -7.2707 -6.5087 -6.5016 -5.4206 -5.4188 -2.9726 -2.9659 -2.6312 -2.6225 -2.1856 -2.1802 -1.6509 -1.6432 -1.2933 -1.2822 -0.8522 -0.8431 2.6113 2.6180 3.4376 3.4454 3.8195 3.8294 4.6514 4.6618 5.0492 5.0591 5.5597 5.5680 7.0964 7.0971 7.8141 7.8159 7.9448 7.9459 11.3079 11.3107 12.0910 12.0941 12.8320 12.8380 13.5048 13.5109 14.1054 14.1095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3849 0.1777 ( 3410 PWs) bands (ev): -20.7845 -20.7828 -20.6484 -20.6457 -20.3535 -20.3524 -13.3567 -13.3538 -12.2478 -12.2382 -11.4745 -11.4667 -7.2763 -7.2701 -6.5136 -6.5067 -5.4149 -5.4131 -3.0051 -2.9996 -2.5892 -2.5803 -2.1843 -2.1797 -1.6450 -1.6355 -1.2845 -1.2740 -0.8913 -0.8813 2.6549 2.6615 3.3901 3.3984 3.9109 3.9205 4.4873 4.4990 5.1361 5.1398 5.5652 5.5689 7.1480 7.1488 7.6204 7.6209 8.0879 8.0892 11.2789 11.2802 12.2117 12.2137 12.7902 12.7971 13.3644 13.3723 14.2793 14.2818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3849-0.1777 ( 3410 PWs) bands (ev): -20.7855 -20.7838 -20.6467 -20.6440 -20.3542 -20.3531 -13.3559 -13.3531 -12.2490 -12.2394 -11.4744 -11.4666 -7.2769 -7.2707 -6.5087 -6.5016 -5.4206 -5.4188 -2.9726 -2.9659 -2.6312 -2.6225 -2.1857 -2.1802 -1.6509 -1.6432 -1.2933 -1.2822 -0.8522 -0.8431 2.6113 2.6180 3.4376 3.4455 3.8195 3.8294 4.6514 4.6618 5.0492 5.0591 5.5597 5.5680 7.0964 7.0971 7.8141 7.8159 7.9448 7.9459 11.3079 11.3107 12.0910 12.0941 12.8320 12.8380 13.5048 13.5109 14.1054 14.1095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1202 ev ! total energy = -226.37335611 Ry Harris-Foulkes estimate = -226.37335611 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.39338549 Ry hartree contribution = 83.00374779 Ry xc contribution = -65.72306344 Ry ewald contribution = -134.26065497 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file SiO2.save init_run : 3.20s CPU 1.75s WALL ( 1 calls) electrons : 138.56s CPU 73.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.56s CPU 1.38s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 121.30s CPU 64.17s WALL ( 12 calls) sum_band : 14.59s CPU 7.77s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.10s CPU 0.05s WALL ( 13 calls) newd : 2.55s CPU 1.41s WALL ( 13 calls) mix_rho : 0.06s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.15s WALL ( 850 calls) cegterg : 117.88s CPU 62.41s WALL ( 408 calls) Called by sum_band: sum_band:bec : 5.12s CPU 2.61s WALL ( 408 calls) addusdens : 0.72s CPU 0.45s WALL ( 12 calls) Called by *egterg: h_psi : 52.74s CPU 28.98s WALL ( 2051 calls) s_psi : 6.22s CPU 3.27s WALL ( 2051 calls) g_psi : 0.16s CPU 0.07s WALL ( 1609 calls) cdiaghg : 47.59s CPU 24.34s WALL ( 2017 calls) cegterg:over : 5.29s CPU 2.72s WALL ( 1609 calls) cegterg:upda : 3.53s CPU 1.87s WALL ( 1609 calls) cegterg:last : 1.44s CPU 0.77s WALL ( 464 calls) cdiaghg:chol : 2.64s CPU 1.34s WALL ( 2017 calls) cdiaghg:inve : 1.64s CPU 0.85s WALL ( 2017 calls) cdiaghg:para : 2.85s CPU 1.45s WALL ( 4034 calls) Called by h_psi: h_psi:vloc : 37.70s CPU 21.21s WALL ( 2051 calls) h_psi:vnl : 14.84s CPU 7.68s WALL ( 2051 calls) add_vuspsi : 8.72s CPU 4.47s WALL ( 2051 calls) General routines calbec : 7.78s CPU 4.12s WALL ( 2459 calls) fft : 0.38s CPU 0.19s WALL ( 387 calls) ffts : 0.04s CPU 0.02s WALL ( 100 calls) fftw : 39.76s CPU 22.21s WALL ( 357092 calls) interpolate : 0.10s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 25.90s CPU 14.31s WALL ( 357579 calls) PWSCF : 2m24.60s CPU 1m21.38s WALL This run was terminated on: 4:26:10 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=