Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:29:35 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 59 34 9 3374 1483 217 Max 60 35 10 3380 1509 223 Sum 4249 2469 687 243253 107511 15841 bravais-lattice index = 14 lattice parameter (alat) = 11.3043 a.u. unit-cell volume = 2470.0318 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 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)= 11.304341 celldm(2)= 1.352056 celldm(3)= 1.363424 celldm(4)= 0.217632 celldm(5)= 0.153331 celldm(6)= 0.297708 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.402518 1.290750 0.000000 ) a(3) = ( 0.209055 0.245625 1.324722 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.311848 -0.099989 ) b(2) = ( 0.000000 0.774743 -0.143650 ) b(3) = ( 0.000000 0.000000 0.754875 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 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) Cl 7.00 35.45300 Cl( 1.00) Si 4.00 28.08550 Si( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2516251), wk = 0.0555556 k( 3) = ( 0.0000000 0.2582478 -0.0478833), wk = 0.0555556 k( 4) = ( 0.0000000 0.2582478 0.2037418), wk = 0.0555556 k( 5) = ( 0.0000000 0.2582478 -0.2995085), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0779621 -0.0249971), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0779621 0.2266280), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0779621 -0.2766223), wk = 0.0555556 k( 9) = ( 0.2500000 0.1802858 -0.0728805), wk = 0.0555556 k( 10) = ( 0.2500000 0.1802858 0.1787446), wk = 0.0555556 k( 11) = ( 0.2500000 0.1802858 -0.3245056), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3362099 0.0228862), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3362099 0.2745113), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3362099 -0.2287389), wk = 0.0555556 k( 15) = ( -0.5000000 0.1559241 0.0499943), wk = 0.0277778 k( 16) = ( -0.5000000 0.1559241 0.3016194), wk = 0.0555556 k( 17) = ( -0.5000000 0.4141720 0.0021110), wk = 0.0555556 k( 18) = ( -0.5000000 0.4141720 0.2537361), wk = 0.0555556 k( 19) = ( -0.5000000 0.4141720 -0.2495142), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 243253 G-vectors FFT dimensions: ( 72, 90, 90) Smooth grid: 107511 G-vectors FFT dimensions: ( 50, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 374, 116) NL pseudopotentials 1.32 Mb ( 187, 464) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 3380) G-vector shells 0.03 Mb ( 3326) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 374, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.64 Mb ( 464, 2, 116) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99774, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 21.7 secs total energy = -452.82496905 Ry Harris-Foulkes estimate = -454.22516667 Ry estimated scf accuracy < 1.99110443 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 4.3 total cpu time spent up to now is 36.3 secs total energy = -453.21022619 Ry Harris-Foulkes estimate = -454.18489997 Ry estimated scf accuracy < 1.95358902 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.7 secs total energy = -453.65227729 Ry Harris-Foulkes estimate = -453.67710556 Ry estimated scf accuracy < 0.05258890 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 7.8 total cpu time spent up to now is 64.9 secs total energy = -453.66430450 Ry Harris-Foulkes estimate = -453.66716388 Ry estimated scf accuracy < 0.00735263 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-06, avg # of iterations = 4.1 total cpu time spent up to now is 78.4 secs total energy = -453.66586586 Ry Harris-Foulkes estimate = -453.66604243 Ry estimated scf accuracy < 0.00045575 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 2.6 total cpu time spent up to now is 89.5 secs total energy = -453.66597002 Ry Harris-Foulkes estimate = -453.66599217 Ry estimated scf accuracy < 0.00005061 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-08, avg # of iterations = 2.9 total cpu time spent up to now is 100.2 secs total energy = -453.66597875 Ry Harris-Foulkes estimate = -453.66598021 Ry estimated scf accuracy < 0.00000334 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 3.1 total cpu time spent up to now is 113.6 secs total energy = -453.66598020 Ry Harris-Foulkes estimate = -453.66598030 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 125.2 secs total energy = -453.66598025 Ry Harris-Foulkes estimate = -453.66598030 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 135.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13467 PWs) bands (ev): -18.9712 -18.9712 -18.3426 -18.3426 -18.3277 -18.3277 -17.6576 -17.6576 -13.8043 -13.8043 -13.6473 -13.6473 -13.6279 -13.6279 -13.5447 -13.5447 -13.0520 -13.0520 -13.0405 -13.0405 -12.9681 -12.9681 -12.9616 -12.9616 -8.3567 -8.3567 -7.4619 -7.4619 -7.1255 -7.1255 -5.7663 -5.7663 -4.5393 -4.5393 -4.1334 -4.1334 -3.8688 -3.8688 -3.6295 -3.6295 -3.6279 -3.6279 -3.4963 -3.4963 -3.2035 -3.2035 -3.1844 -3.1844 -2.6001 -2.6001 -2.1358 -2.1358 -2.0509 -2.0509 -1.7504 -1.7504 -1.7206 -1.7206 -1.6387 -1.6387 -1.3681 -1.3681 -1.2005 -1.2005 -1.1989 -1.1989 -1.0487 -1.0487 -0.8879 -0.8879 -0.7981 -0.7981 -0.5974 -0.5974 -0.4732 -0.4732 -0.3976 -0.3976 -0.3217 -0.3217 -0.2863 -0.2863 -0.2618 -0.2618 -0.1649 -0.1649 -0.1401 -0.1401 -0.0953 -0.0953 -0.0888 -0.0888 0.1800 0.1800 0.2955 0.2955 6.2162 6.2162 7.4506 7.4506 7.8967 7.8967 7.9199 7.9199 8.2422 8.2422 8.2465 8.2465 8.5573 8.5573 8.6440 8.6440 8.7681 8.7682 8.7692 8.7692 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 0.2516 ( 13461 PWs) bands (ev): -18.9696 -18.9696 -18.3439 -18.3439 -18.3291 -18.3291 -17.6566 -17.6566 -13.8335 -13.8335 -13.6866 -13.6866 -13.5798 -13.5798 -13.5223 -13.5223 -13.0519 -13.0519 -13.0418 -13.0418 -12.9636 -12.9636 -12.9604 -12.9604 -8.3468 -8.3468 -7.4937 -7.4937 -7.1444 -7.1444 -5.7725 -5.7725 -4.4699 -4.4699 -4.1432 -4.1432 -3.8912 -3.8912 -3.7370 -3.7370 -3.6021 -3.6021 -3.3994 -3.3994 -3.1963 -3.1963 -3.1314 -3.1314 -2.6626 -2.6626 -2.1140 -2.1140 -1.9473 -1.9473 -1.8051 -1.8051 -1.7290 -1.7290 -1.5463 -1.5463 -1.3862 -1.3862 -1.2676 -1.2676 -1.0845 -1.0845 -1.0481 -1.0481 -0.9323 -0.9323 -0.7987 -0.7987 -0.6692 -0.6692 -0.5308 -0.5308 -0.4134 -0.4134 -0.3912 -0.3912 -0.3288 -0.3288 -0.2997 -0.2997 -0.2633 -0.2633 -0.1705 -0.1705 -0.0006 -0.0006 0.0237 0.0237 0.1995 0.1995 0.2934 0.2934 6.6085 6.6085 7.3386 7.3386 7.7905 7.7905 7.9849 7.9849 8.1282 8.1282 8.2624 8.2624 8.3793 8.3793 8.5297 8.5297 8.6607 8.6607 8.9112 8.9112 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 0.2582-0.0479 ( 13436 PWs) bands (ev): -18.9692 -18.9692 -18.3441 -18.3441 -18.3291 -18.3291 -17.6573 -17.6573 -13.8057 -13.8057 -13.7216 -13.7216 -13.5710 -13.5710 -13.5275 -13.5275 -13.0574 -13.0574 -13.0254 -13.0254 -12.9855 -12.9855 -12.9437 -12.9437 -8.3653 -8.3653 -7.4574 -7.4574 -7.1726 -7.1726 -5.7595 -5.7595 -4.4532 -4.4532 -4.1417 -4.1417 -3.8315 -3.8315 -3.7482 -3.7482 -3.5458 -3.5458 -3.4997 -3.4997 -3.2776 -3.2776 -3.1611 -3.1611 -2.4815 -2.4815 -2.1199 -2.1199 -1.9895 -1.9895 -1.8758 -1.8758 -1.7376 -1.7376 -1.5334 -1.5334 -1.4277 -1.4277 -1.3703 -1.3703 -1.1650 -1.1650 -1.0968 -1.0968 -0.8307 -0.8307 -0.6822 -0.6822 -0.6077 -0.6077 -0.5524 -0.5524 -0.4194 -0.4194 -0.3566 -0.3566 -0.3291 -0.3291 -0.2142 -0.2142 -0.1673 -0.1673 -0.1170 -0.1170 -0.0776 -0.0776 -0.0189 -0.0189 0.1662 0.1662 0.2255 0.2255 6.6872 6.6872 7.3242 7.3242 7.5867 7.5867 7.7305 7.7305 8.2048 8.2048 8.4000 8.4000 8.4800 8.4800 8.6652 8.6652 8.7291 8.7291 8.9005 8.9006 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 0.2582 0.2037 ( 13434 PWs) bands (ev): -18.9678 -18.9678 -18.3448 -18.3448 -18.3309 -18.3309 -17.6563 -17.6563 -13.8571 -13.8571 -13.7087 -13.7087 -13.5623 -13.5623 -13.4947 -13.4947 -13.0558 -13.0558 -13.0273 -13.0273 -12.9815 -12.9815 -12.9425 -12.9425 -8.3806 -8.3806 -7.4743 -7.4743 -7.1687 -7.1687 -5.7664 -5.7664 -4.4503 -4.4503 -4.1623 -4.1623 -3.8117 -3.8117 -3.7213 -3.7213 -3.5388 -3.5388 -3.3633 -3.3633 -3.3443 -3.3443 -3.1468 -3.1468 -2.6352 -2.6352 -2.1014 -2.1014 -1.9116 -1.9116 -1.8483 -1.8483 -1.6580 -1.6580 -1.5526 -1.5526 -1.4114 -1.4114 -1.2504 -1.2504 -1.1496 -1.1496 -1.0870 -1.0870 -0.9424 -0.9424 -0.7922 -0.7922 -0.7266 -0.7266 -0.6151 -0.6151 -0.4529 -0.4529 -0.3821 -0.3821 -0.3397 -0.3397 -0.2577 -0.2577 -0.1668 -0.1668 -0.1448 -0.1448 -0.0202 -0.0202 0.0706 0.0706 0.1188 0.1188 0.3637 0.3637 6.8455 6.8455 7.4022 7.4022 7.5731 7.5731 7.7771 7.7771 8.1485 8.1485 8.1952 8.1952 8.3514 8.3514 8.5338 8.5338 8.6081 8.6081 8.8203 8.8203 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 0.2582-0.2995 ( 13438 PWs) bands (ev): -18.9677 -18.9677 -18.3449 -18.3449 -18.3309 -18.3309 -17.6563 -17.6563 -13.8552 -13.8552 -13.6912 -13.6912 -13.5938 -13.5938 -13.4836 -13.4836 -13.0567 -13.0567 -13.0212 -13.0212 -12.9863 -12.9863 -12.9428 -12.9428 -8.3677 -8.3677 -7.4823 -7.4823 -7.1800 -7.1800 -5.7663 -5.7663 -4.4135 -4.4135 -4.1557 -4.1557 -3.8161 -3.8161 -3.7969 -3.7969 -3.5354 -3.5354 -3.3918 -3.3918 -3.2963 -3.2963 -3.1464 -3.1464 -2.5680 -2.5680 -2.0881 -2.0881 -1.9145 -1.9145 -1.8985 -1.8985 -1.6866 -1.6866 -1.5041 -1.5041 -1.4142 -1.4142 -1.3717 -1.3717 -1.1091 -1.1091 -1.0833 -1.0833 -0.8813 -0.8813 -0.8021 -0.8021 -0.6999 -0.6999 -0.5908 -0.5908 -0.4871 -0.4871 -0.4136 -0.4136 -0.2960 -0.2960 -0.2650 -0.2650 -0.1744 -0.1744 -0.0966 -0.0966 -0.0153 -0.0153 0.0568 0.0568 0.0892 0.0892 0.3315 0.3315 6.9642 6.9642 7.4348 7.4348 7.4530 7.4530 7.8191 7.8191 8.1295 8.1295 8.1890 8.1890 8.2732 8.2732 8.5291 8.5291 8.7118 8.7118 8.8165 8.8165 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 = 0.2500-0.0780-0.0250 ( 13437 PWs) bands (ev): -18.9685 -18.9685 -18.3420 -18.3420 -18.3283 -18.3283 -17.6580 -17.6580 -13.7997 -13.7997 -13.6325 -13.6325 -13.5755 -13.5755 -13.5469 -13.5469 -13.1020 -13.1020 -13.0617 -13.0617 -12.9964 -12.9964 -12.9640 -12.9640 -8.3554 -8.3554 -7.4557 -7.4557 -7.1374 -7.1374 -5.7665 -5.7665 -4.3780 -4.3780 -4.0707 -4.0707 -3.8889 -3.8889 -3.7836 -3.7836 -3.5162 -3.5162 -3.4179 -3.4179 -3.2501 -3.2501 -3.1634 -3.1634 -2.5784 -2.5784 -2.1066 -2.1066 -2.0465 -2.0465 -1.7881 -1.7881 -1.7477 -1.7477 -1.5650 -1.5650 -1.4254 -1.4254 -1.3993 -1.3993 -1.2367 -1.2367 -1.1259 -1.1259 -0.9512 -0.9512 -0.8080 -0.8080 -0.6085 -0.6085 -0.5582 -0.5582 -0.4595 -0.4595 -0.3251 -0.3251 -0.2059 -0.2059 -0.1751 -0.1751 -0.1549 -0.1549 -0.0527 -0.0527 -0.0292 -0.0292 0.0580 0.0580 0.0871 0.0871 0.2934 0.2934 6.7629 6.7629 7.3078 7.3078 7.5611 7.5611 7.8382 7.8382 8.0347 8.0347 8.3113 8.3113 8.3478 8.3478 8.5354 8.5354 8.5666 8.5666 8.7587 8.7587 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 = 0.2500-0.0780 0.2266 ( 13453 PWs) bands (ev): -18.9670 -18.9670 -18.3431 -18.3431 -18.3297 -18.3297 -17.6570 -17.6570 -13.8376 -13.8376 -13.6573 -13.6573 -13.5591 -13.5591 -13.4916 -13.4916 -13.0932 -13.0932 -13.0615 -13.0615 -13.0054 -13.0054 -12.9670 -12.9670 -8.3558 -8.3558 -7.4775 -7.4775 -7.1477 -7.1477 -5.7724 -5.7724 -4.3750 -4.3750 -4.0075 -4.0075 -3.9074 -3.9074 -3.7489 -3.7489 -3.5101 -3.5101 -3.4234 -3.4234 -3.2545 -3.2545 -3.1735 -3.1735 -2.5724 -2.5724 -2.0961 -2.0961 -1.9644 -1.9644 -1.8056 -1.8056 -1.7795 -1.7795 -1.5845 -1.5845 -1.4838 -1.4838 -1.3636 -1.3636 -1.2207 -1.2207 -1.1724 -1.1724 -0.8882 -0.8882 -0.8200 -0.8200 -0.6520 -0.6520 -0.5607 -0.5607 -0.5041 -0.5041 -0.3673 -0.3673 -0.2381 -0.2381 -0.2072 -0.2072 -0.0854 -0.0854 -0.0663 -0.0663 -0.0095 -0.0095 0.0772 0.0772 0.1650 0.1650 0.2190 0.2190 6.9405 6.9405 7.3619 7.3619 7.5959 7.5959 7.7227 7.7227 7.9631 7.9631 8.1312 8.1312 8.3616 8.3616 8.5767 8.5767 8.6578 8.6578 8.8523 8.8524 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 = 0.2500-0.0780-0.2766 ( 13429 PWs) bands (ev): -18.9670 -18.9670 -18.3431 -18.3431 -18.3297 -18.3297 -17.6570 -17.6570 -13.8348 -13.8348 -13.6465 -13.6465 -13.5673 -13.5673 -13.5037 -13.5037 -13.0976 -13.0976 -13.0622 -13.0622 -12.9929 -12.9929 -12.9670 -12.9670 -8.3555 -8.3555 -7.4804 -7.4804 -7.1477 -7.1477 -5.7723 -5.7723 -4.3626 -4.3626 -4.0030 -4.0030 -3.9062 -3.9062 -3.7916 -3.7916 -3.5236 -3.5236 -3.3887 -3.3887 -3.2546 -3.2546 -3.1973 -3.1973 -2.5597 -2.5597 -2.0778 -2.0778 -1.9282 -1.9282 -1.8024 -1.8024 -1.7714 -1.7714 -1.5767 -1.5767 -1.4678 -1.4678 -1.3006 -1.3006 -1.2321 -1.2321 -1.1263 -1.1263 -0.9905 -0.9905 -0.8808 -0.8808 -0.6926 -0.6926 -0.6401 -0.6401 -0.5256 -0.5256 -0.3605 -0.3605 -0.2688 -0.2688 -0.1301 -0.1301 -0.0731 -0.0731 -0.0331 -0.0331 -0.0098 -0.0098 0.0922 0.0922 0.1175 0.1175 0.2915 0.2915 7.0598 7.0598 7.3821 7.3821 7.4964 7.4964 7.8320 7.8320 7.9341 7.9341 8.0563 8.0563 8.1971 8.1971 8.5553 8.5553 8.7855 8.7856 8.8489 8.8489 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 = 0.2500 0.1803-0.0729 ( 13449 PWs) bands (ev): -18.9666 -18.9666 -18.3434 -18.3434 -18.3297 -18.3297 -17.6576 -17.6576 -13.7822 -13.7822 -13.6995 -13.6995 -13.5681 -13.5681 -13.4925 -13.4925 -13.1026 -13.1026 -13.0744 -13.0744 -12.9965 -12.9965 -12.9600 -12.9600 -8.3462 -8.3462 -7.4641 -7.4641 -7.1552 -7.1552 -5.7591 -5.7591 -4.4725 -4.4725 -4.0398 -4.0398 -3.8855 -3.8855 -3.6912 -3.6912 -3.4938 -3.4938 -3.4492 -3.4492 -3.2585 -3.2585 -3.1562 -3.1562 -2.5840 -2.5840 -2.1026 -2.1026 -1.9263 -1.9263 -1.8486 -1.8486 -1.7441 -1.7441 -1.5977 -1.5977 -1.4940 -1.4940 -1.3610 -1.3610 -1.2113 -1.2113 -1.0895 -1.0895 -0.9107 -0.9107 -0.7314 -0.7314 -0.6973 -0.6973 -0.6250 -0.6250 -0.4759 -0.4759 -0.3073 -0.3073 -0.2065 -0.2065 -0.1830 -0.1830 -0.1659 -0.1659 -0.1349 -0.1349 -0.0152 -0.0152 0.0539 0.0539 0.1807 0.1807 0.2308 0.2308 6.7647 6.7647 7.3351 7.3351 7.6695 7.6695 7.8485 7.8485 8.2223 8.2223 8.2547 8.2547 8.4875 8.4876 8.5839 8.5839 8.6185 8.6185 8.8064 8.8064 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 = 0.2500 0.1803 0.1787 ( 13441 PWs) bands (ev): -18.9653 -18.9653 -18.3440 -18.3440 -18.3315 -18.3315 -17.6566 -17.6566 -13.8410 -13.8410 -13.6908 -13.6908 -13.5371 -13.5371 -13.4646 -13.4646 -13.0899 -13.0899 -13.0782 -13.0782 -13.0019 -13.0019 -12.9653 -12.9653 -8.3631 -8.3631 -7.4774 -7.4774 -7.1497 -7.1497 -5.7658 -5.7658 -4.4964 -4.4964 -3.9957 -3.9957 -3.8758 -3.8758 -3.6659 -3.6659 -3.4554 -3.4554 -3.4088 -3.4088 -3.2395 -3.2395 -3.1833 -3.1833 -2.7064 -2.7064 -2.0899 -2.0899 -1.9173 -1.9173 -1.8104 -1.8104 -1.7049 -1.7049 -1.5882 -1.5882 -1.5082 -1.5082 -1.3961 -1.3961 -1.1365 -1.1365 -1.0354 -1.0354 -0.9325 -0.9325 -0.8807 -0.8807 -0.7153 -0.7153 -0.5749 -0.5749 -0.4732 -0.4732 -0.3847 -0.3847 -0.3008 -0.3008 -0.2184 -0.2184 -0.1706 -0.1706 -0.0417 -0.0417 0.0153 0.0153 0.0436 0.0436 0.1807 0.1807 0.2718 0.2718 6.7913 6.7913 7.3482 7.3482 7.8263 7.8263 7.9569 7.9569 7.9858 7.9858 8.1660 8.1660 8.3488 8.3488 8.5208 8.5208 8.7584 8.7588 8.7858 8.7858 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 = 0.2500 0.1803-0.3245 ( 13440 PWs) bands (ev): -18.9651 -18.9651 -18.3442 -18.3442 -18.3315 -18.3315 -17.6566 -17.6566 -13.8295 -13.8295 -13.6739 -13.6739 -13.5839 -13.5839 -13.4526 -13.4526 -13.1024 -13.1024 -13.0728 -13.0728 -12.9845 -12.9845 -12.9693 -12.9693 -8.3461 -8.3461 -7.4911 -7.4911 -7.1646 -7.1646 -5.7657 -5.7657 -4.4400 -4.4400 -3.9928 -3.9928 -3.9284 -3.9284 -3.7455 -3.7455 -3.4557 -3.4557 -3.3907 -3.3907 -3.2317 -3.2317 -3.0935 -3.0935 -2.7286 -2.7286 -2.0558 -2.0558 -1.9326 -1.9326 -1.8398 -1.8398 -1.6670 -1.6670 -1.5957 -1.5957 -1.5197 -1.5197 -1.2731 -1.2731 -1.1640 -1.1640 -1.0845 -1.0845 -1.0089 -1.0089 -0.8398 -0.8398 -0.7210 -0.7210 -0.6546 -0.6546 -0.4960 -0.4960 -0.3503 -0.3503 -0.2795 -0.2795 -0.1886 -0.1886 -0.1517 -0.1517 -0.0904 -0.0904 0.0044 0.0044 0.0339 0.0339 0.1895 0.1895 0.3001 0.3001 7.0741 7.0741 7.2992 7.2992 7.5811 7.5811 7.9083 7.9083 8.0912 8.0912 8.1767 8.1767 8.3144 8.3144 8.5436 8.5436 8.6533 8.6533 8.8209 8.8209 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 = 0.2500-0.3362 0.0229 ( 13450 PWs) bands (ev): -18.9665 -18.9665 -18.3435 -18.3435 -18.3296 -18.3296 -17.6576 -17.6576 -13.8024 -13.8024 -13.6888 -13.6888 -13.5575 -13.5575 -13.4998 -13.4998 -13.1179 -13.1179 -13.0585 -13.0585 -13.0041 -13.0041 -12.9425 -12.9425 -8.3599 -8.3599 -7.4546 -7.4546 -7.1773 -7.1773 -5.7598 -5.7598 -4.3777 -4.3777 -4.0062 -4.0062 -3.8629 -3.8629 -3.8038 -3.8038 -3.4544 -3.4544 -3.4439 -3.4439 -3.2853 -3.2853 -3.1901 -3.1901 -2.5009 -2.5009 -2.0950 -2.0950 -2.0032 -2.0032 -1.8554 -1.8554 -1.7387 -1.7387 -1.6155 -1.6155 -1.4548 -1.4548 -1.4099 -1.4099 -1.2797 -1.2797 -1.0947 -1.0947 -0.9648 -0.9648 -0.7175 -0.7175 -0.7014 -0.7014 -0.6097 -0.6097 -0.3834 -0.3834 -0.3090 -0.3090 -0.2143 -0.2143 -0.1825 -0.1825 -0.1255 -0.1255 -0.0717 -0.0717 -0.0542 -0.0542 0.0329 0.0329 0.0792 0.0792 0.3185 0.3185 7.1071 7.1071 7.3743 7.3743 7.5346 7.5346 7.7738 7.7738 7.9183 7.9183 8.1578 8.1578 8.3454 8.3454 8.4860 8.4860 8.7053 8.7053 8.8643 8.8643 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 = 0.2500-0.3362 0.2745 ( 13427 PWs) bands (ev): -18.9651 -18.9651 -18.3441 -18.3441 -18.3315 -18.3315 -17.6566 -17.6566 -13.8606 -13.8606 -13.6604 -13.6604 -13.5574 -13.5574 -13.4600 -13.4600 -13.1053 -13.1053 -13.0700 -13.0700 -13.0082 -13.0082 -12.9428 -12.9428 -8.3763 -8.3763 -7.4667 -7.4667 -7.1724 -7.1724 -5.7661 -5.7661 -4.4167 -4.4167 -3.9509 -3.9509 -3.8346 -3.8346 -3.7103 -3.7103 -3.4979 -3.4979 -3.4007 -3.4007 -3.3581 -3.3581 -3.2077 -3.2077 -2.5124 -2.5124 -2.0788 -2.0788 -1.9163 -1.9163 -1.8470 -1.8470 -1.7729 -1.7729 -1.6211 -1.6211 -1.5529 -1.5529 -1.3439 -1.3439 -1.2088 -1.2088 -1.0847 -1.0847 -0.9349 -0.9349 -0.8687 -0.8687 -0.7070 -0.7070 -0.6416 -0.6416 -0.5299 -0.5299 -0.3291 -0.3291 -0.2381 -0.2381 -0.1742 -0.1742 -0.0757 -0.0757 -0.0455 -0.0455 -0.0210 -0.0210 0.1129 0.1129 0.1511 0.1511 0.2455 0.2455 7.0733 7.0733 7.4693 7.4693 7.5945 7.5945 7.6638 7.6638 7.9769 7.9769 8.0498 8.0498 8.3784 8.3784 8.5624 8.5624 8.6893 8.6893 8.7670 8.7670 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 = 0.2500-0.3362-0.2287 ( 13433 PWs) bands (ev): -18.9651 -18.9651 -18.3441 -18.3441 -18.3315 -18.3315 -17.6566 -17.6566 -13.8519 -13.8519 -13.6709 -13.6709 -13.5574 -13.5574 -13.4655 -13.4655 -13.1184 -13.1184 -13.0570 -13.0570 -12.9911 -12.9911 -12.9514 -12.9514 -8.3757 -8.3757 -7.4721 -7.4721 -7.1721 -7.1721 -5.7664 -5.7664 -4.3880 -4.3880 -3.9814 -3.9814 -3.8598 -3.8598 -3.7797 -3.7797 -3.4422 -3.4422 -3.3411 -3.3411 -3.3176 -3.3176 -3.1924 -3.1924 -2.6522 -2.6522 -2.0696 -2.0696 -1.9219 -1.9219 -1.8372 -1.8372 -1.7008 -1.7008 -1.6417 -1.6417 -1.4697 -1.4697 -1.2889 -1.2889 -1.1878 -1.1878 -1.0984 -1.0984 -1.0234 -1.0234 -0.8745 -0.8745 -0.7620 -0.7620 -0.6615 -0.6615 -0.4805 -0.4805 -0.4617 -0.4617 -0.1784 -0.1784 -0.1319 -0.1319 -0.0851 -0.0851 -0.0574 -0.0574 0.0011 0.0011 0.0768 0.0768 0.1022 0.1022 0.3389 0.3389 7.1386 7.1386 7.4026 7.4026 7.5822 7.5822 7.8253 7.8253 7.8614 7.8614 8.0137 8.0137 8.3357 8.3357 8.5725 8.5725 8.6764 8.6765 8.8073 8.8073 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 =-0.5000 0.1559 0.0500 ( 13402 PWs) bands (ev): -18.9658 -18.9658 -18.3413 -18.3413 -18.3289 -18.3289 -17.6583 -17.6583 -13.7945 -13.7945 -13.6195 -13.6195 -13.5451 -13.5451 -13.5026 -13.5026 -13.1832 -13.1832 -13.0970 -13.0970 -13.0045 -13.0045 -12.9642 -12.9642 -8.3537 -8.3537 -7.4501 -7.4501 -7.1498 -7.1498 -5.7667 -5.7667 -4.1873 -4.1873 -4.1570 -4.1570 -3.8510 -3.8510 -3.6411 -3.6411 -3.5441 -3.5441 -3.3993 -3.3993 -3.2949 -3.2949 -3.1274 -3.1274 -2.5530 -2.5530 -2.0604 -2.0604 -2.0499 -2.0499 -1.8304 -1.8304 -1.7659 -1.7659 -1.6319 -1.6319 -1.5421 -1.5421 -1.3932 -1.3932 -1.3794 -1.3794 -1.2984 -1.2984 -0.8941 -0.8941 -0.8476 -0.8476 -0.5721 -0.5721 -0.5711 -0.5711 -0.5089 -0.5089 -0.2772 -0.2772 -0.2411 -0.2411 -0.1797 -0.1797 -0.0620 -0.0620 -0.0468 -0.0468 0.0468 0.0468 0.0790 0.0790 0.1781 0.1781 0.2954 0.2954 7.3460 7.3460 7.3631 7.3631 7.5145 7.5145 7.7345 7.7345 7.9006 7.9006 7.9151 7.9151 8.0802 8.0802 8.5658 8.5658 8.6488 8.6488 8.7963 8.7964 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 =-0.5000 0.1559 0.3016 ( 13456 PWs) bands (ev): -18.9643 -18.9643 -18.3424 -18.3424 -18.3303 -18.3303 -17.6573 -17.6573 -13.8397 -13.8397 -13.6156 -13.6156 -13.5450 -13.5450 -13.4506 -13.4506 -13.1659 -13.1659 -13.1072 -13.1072 -13.0280 -13.0280 -12.9522 -12.9522 -8.3647 -8.3647 -7.4648 -7.4648 -7.1515 -7.1515 -5.7722 -5.7722 -4.2389 -4.2389 -4.0869 -4.0869 -3.7160 -3.7160 -3.6531 -3.6531 -3.5677 -3.5677 -3.4156 -3.4156 -3.3084 -3.3084 -3.1908 -3.1908 -2.5237 -2.5237 -2.0398 -2.0398 -1.9345 -1.9345 -1.8399 -1.8399 -1.8143 -1.8143 -1.7008 -1.7008 -1.4969 -1.4969 -1.4280 -1.4280 -1.3779 -1.3779 -1.2617 -1.2617 -0.9608 -0.9608 -0.8637 -0.8637 -0.6646 -0.6646 -0.6375 -0.6375 -0.4436 -0.4436 -0.3211 -0.3211 -0.2125 -0.2125 -0.1217 -0.1217 -0.0873 -0.0873 0.0199 0.0199 0.0442 0.0442 0.0905 0.0905 0.1747 0.1747 0.2756 0.2756 7.3170 7.3170 7.4177 7.4177 7.4976 7.4976 7.6072 7.6072 7.8210 7.8210 8.0946 8.0946 8.2142 8.2142 8.5183 8.5183 8.6375 8.6375 8.8728 8.8728 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 =-0.5000 0.4142 0.0021 ( 13435 PWs) bands (ev): -18.9639 -18.9639 -18.3429 -18.3429 -18.3302 -18.3302 -17.6580 -17.6580 -13.7767 -13.7767 -13.6626 -13.6626 -13.5571 -13.5571 -13.4613 -13.4613 -13.1556 -13.1556 -13.1099 -13.1099 -13.0064 -13.0064 -12.9795 -12.9795 -8.3406 -8.3406 -7.4615 -7.4615 -7.1598 -7.1598 -5.7595 -5.7595 -4.3799 -4.3799 -4.0789 -4.0789 -3.7938 -3.7938 -3.6375 -3.6375 -3.4468 -3.4468 -3.3960 -3.3960 -3.3082 -3.3082 -3.1211 -3.1211 -2.6204 -2.6204 -2.0602 -2.0602 -1.9805 -1.9805 -1.8300 -1.8300 -1.7797 -1.7797 -1.7427 -1.7427 -1.4507 -1.4507 -1.4043 -1.4043 -1.3076 -1.3076 -1.1171 -1.1171 -1.0051 -1.0051 -0.7600 -0.7600 -0.7176 -0.7176 -0.6413 -0.6413 -0.5304 -0.5304 -0.2596 -0.2596 -0.2095 -0.2095 -0.1786 -0.1786 -0.1319 -0.1319 -0.0412 -0.0412 0.0650 0.0650 0.1303 0.1303 0.1885 0.1885 0.2192 0.2192 7.1107 7.1107 7.3849 7.3849 7.6802 7.6802 7.7863 7.7863 7.8513 7.8513 8.1346 8.1346 8.4036 8.4036 8.5773 8.5773 8.7245 8.7245 8.7474 8.7474 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 =-0.5000 0.4142 0.2537 ( 13433 PWs) bands (ev): -18.9626 -18.9626 -18.3433 -18.3433 -18.3320 -18.3320 -17.6570 -17.6570 -13.8335 -13.8335 -13.6520 -13.6520 -13.5345 -13.5345 -13.4277 -13.4277 -13.1459 -13.1459 -13.1088 -13.1088 -13.0195 -13.0195 -12.9805 -12.9805 -8.3580 -8.3580 -7.4751 -7.4751 -7.1535 -7.1535 -5.7659 -5.7659 -4.4098 -4.4098 -3.9764 -3.9764 -3.8024 -3.8024 -3.6613 -3.6613 -3.4067 -3.4067 -3.3498 -3.3498 -3.3012 -3.3012 -3.1214 -3.1214 -2.7545 -2.7545 -2.0581 -2.0581 -1.9348 -1.9348 -1.7969 -1.7969 -1.7758 -1.7758 -1.6962 -1.6962 -1.5598 -1.5598 -1.3599 -1.3599 -1.2753 -1.2753 -1.1062 -1.1062 -1.0320 -1.0320 -0.8678 -0.8678 -0.6759 -0.6759 -0.6258 -0.6258 -0.4929 -0.4929 -0.3617 -0.3617 -0.2662 -0.2662 -0.1555 -0.1555 -0.0389 -0.0389 -0.0297 -0.0297 0.0326 0.0326 0.1324 0.1324 0.1712 0.1712 0.2271 0.2271 7.0700 7.0700 7.3553 7.3553 7.6302 7.6302 7.7874 7.7874 7.9978 7.9978 8.1789 8.1790 8.2989 8.2989 8.4431 8.4431 8.7462 8.7462 8.9049 8.9050 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 =-0.5000 0.4142-0.2495 ( 13435 PWs) bands (ev): -18.9625 -18.9625 -18.3434 -18.3434 -18.3321 -18.3321 -17.6570 -17.6570 -13.8340 -13.8340 -13.6409 -13.6409 -13.5473 -13.5473 -13.4253 -13.4253 -13.1422 -13.1422 -13.1115 -13.1115 -13.0266 -13.0266 -12.9749 -12.9749 -8.3546 -8.3546 -7.4755 -7.4755 -7.1575 -7.1575 -5.7656 -5.7656 -4.4082 -4.4082 -3.9981 -3.9981 -3.7345 -3.7345 -3.6473 -3.6473 -3.4387 -3.4387 -3.3883 -3.3883 -3.3119 -3.3119 -3.1871 -3.1871 -2.6281 -2.6281 -2.0346 -2.0346 -1.9318 -1.9318 -1.8277 -1.8277 -1.7634 -1.7634 -1.7456 -1.7456 -1.5693 -1.5693 -1.3297 -1.3297 -1.2540 -1.2540 -1.1518 -1.1518 -1.0277 -1.0277 -0.8956 -0.8956 -0.7311 -0.7311 -0.6046 -0.6046 -0.4971 -0.4971 -0.3112 -0.3112 -0.2419 -0.2419 -0.1434 -0.1434 -0.0964 -0.0964 -0.0177 -0.0177 0.0839 0.0839 0.1204 0.1204 0.1852 0.1852 0.2012 0.2012 7.0688 7.0688 7.3876 7.3876 7.7399 7.7399 7.7592 7.7592 7.9699 7.9699 8.1071 8.1071 8.3579 8.3579 8.4387 8.4387 8.5899 8.5899 8.9510 8.9510 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 1.9841 ev ! total energy = -453.66598027 Ry Harris-Foulkes estimate = -453.66598027 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.17127296 Ry hartree contribution = 141.41070091 Ry xc contribution = -142.49110760 Ry ewald contribution = -247.41430062 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SiCl2O.save init_run : 4.23s CPU 4.42s WALL ( 1 calls) electrons : 127.40s CPU 128.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.22s CPU 3.29s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 109.67s CPU 110.67s WALL ( 10 calls) sum_band : 15.36s CPU 15.53s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 2.26s CPU 2.34s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.29s WALL ( 399 calls) cegterg : 105.10s CPU 105.91s WALL ( 190 calls) Called by sum_band: sum_band:bec : 2.81s CPU 2.81s WALL ( 190 calls) addusdens : 1.25s CPU 1.27s WALL ( 10 calls) Called by *egterg: h_psi : 63.10s CPU 63.85s WALL ( 927 calls) s_psi : 9.71s CPU 9.75s WALL ( 927 calls) g_psi : 0.12s CPU 0.10s WALL ( 718 calls) cdiaghg : 23.78s CPU 23.86s WALL ( 908 calls) cegterg:over : 4.67s CPU 4.59s WALL ( 718 calls) cegterg:upda : 3.31s CPU 3.33s WALL ( 718 calls) cegterg:last : 1.06s CPU 1.09s WALL ( 190 calls) cdiaghg:chol : 1.02s CPU 1.11s WALL ( 908 calls) cdiaghg:inve : 0.84s CPU 0.82s WALL ( 908 calls) cdiaghg:para : 1.74s CPU 1.69s WALL ( 1816 calls) Called by h_psi: h_psi:vloc : 47.74s CPU 48.52s WALL ( 927 calls) h_psi:vnl : 15.19s CPU 15.16s WALL ( 927 calls) add_vuspsi : 8.03s CPU 8.05s WALL ( 927 calls) General routines calbec : 9.52s CPU 9.48s WALL ( 1117 calls) fft : 0.27s CPU 0.28s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 52.90s CPU 53.66s WALL ( 305188 calls) interpolate : 0.11s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 33.81s CPU 34.21s WALL ( 305597 calls) PWSCF : 2m19.14s CPU 2m24.82s WALL This run was terminated on: 6:32: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=