Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:56 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 86 49 14 3895 1685 271 Max 87 50 15 3900 1712 276 Sum 3127 1787 523 140333 61109 9825 bravais-lattice index = 14 lattice parameter (alat) = 10.9392 a.u. unit-cell volume = 1404.3153 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.939246 celldm(2)= 1.003075 celldm(3)= 1.159757 celldm(4)= -0.259173 celldm(5)= -0.273002 celldm(6)= -0.043009 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.043141 1.002147 0.000000 ) a(3) = ( -0.316616 -0.314486 1.070462 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.043049 0.308423 ) b(2) = ( 0.000000 0.997858 0.293156 ) b(3) = ( 0.000000 0.000000 0.934176 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2335441), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4670881), wk = 0.0156250 k( 4) = ( 0.0000000 0.2494645 0.0732890), wk = 0.0312500 k( 5) = ( 0.0000000 0.2494645 0.3068331), wk = 0.0312500 k( 6) = ( 0.0000000 0.2494645 -0.3937991), wk = 0.0312500 k( 7) = ( 0.0000000 0.2494645 -0.1602550), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4989289 -0.1465781), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4989289 0.0869660), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4989289 -0.6136662), wk = 0.0156250 k( 11) = ( 0.2500000 0.0107622 0.0771056), wk = 0.0312500 k( 12) = ( 0.2500000 0.0107622 0.3106497), wk = 0.0312500 k( 13) = ( 0.2500000 0.0107622 -0.3899825), wk = 0.0312500 k( 14) = ( 0.2500000 0.0107622 -0.1564384), wk = 0.0312500 k( 15) = ( 0.2500000 0.2602267 0.1503947), wk = 0.0312500 k( 16) = ( 0.2500000 0.2602267 0.3839387), wk = 0.0312500 k( 17) = ( 0.2500000 0.2602267 -0.3166935), wk = 0.0312500 k( 18) = ( 0.2500000 0.2602267 -0.0831494), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4881667 -0.0694724), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4881667 0.1640717), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4881667 -0.5365606), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4881667 -0.3030165), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2387022 0.0038166), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2387022 0.2373607), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2387022 -0.4632715), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2387022 -0.2297275), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0215245 -0.1542113), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0215245 0.0793328), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0215245 -0.6212994), wk = 0.0156250 k( 30) = ( -0.5000000 0.2279400 -0.0809223), wk = 0.0312500 k( 31) = ( -0.5000000 0.2279400 0.1526218), wk = 0.0312500 k( 32) = ( -0.5000000 0.2279400 -0.5480104), wk = 0.0312500 k( 33) = ( -0.5000000 0.2279400 -0.3144663), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5204534 -0.3007893), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5204534 -0.0672453), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5204534 -0.7678775), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 140333 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 61109 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 436, 80) NL pseudopotentials 0.63 Mb ( 218, 188) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3898) G-vector shells 0.03 Mb ( 3817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 436, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.46 Mb ( 188, 2, 80) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 65.99957, renormalised to 66.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 21.0 secs total energy = -239.52411873 Ry Harris-Foulkes estimate = -241.40966123 Ry estimated scf accuracy < 3.05625702 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 3.4 total cpu time spent up to now is 33.9 secs total energy = -239.90256014 Ry Harris-Foulkes estimate = -240.60812330 Ry estimated scf accuracy < 1.20642259 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 3.1 total cpu time spent up to now is 46.1 secs total energy = -240.19194409 Ry Harris-Foulkes estimate = -240.40940189 Ry estimated scf accuracy < 0.48267069 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 3.2 total cpu time spent up to now is 57.3 secs total energy = -240.26987211 Ry Harris-Foulkes estimate = -240.27981808 Ry estimated scf accuracy < 0.01914444 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 4.5 total cpu time spent up to now is 73.9 secs total energy = -240.29291047 Ry Harris-Foulkes estimate = -240.29610164 Ry estimated scf accuracy < 0.00962647 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.2 total cpu time spent up to now is 81.6 secs total energy = -240.29289617 Ry Harris-Foulkes estimate = -240.29358508 Ry estimated scf accuracy < 0.00200513 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 3.2 total cpu time spent up to now is 93.5 secs total energy = -240.29365418 Ry Harris-Foulkes estimate = -240.29372339 Ry estimated scf accuracy < 0.00018528 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 2.9 total cpu time spent up to now is 102.6 secs total energy = -240.29366249 Ry Harris-Foulkes estimate = -240.29368933 Ry estimated scf accuracy < 0.00005676 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 113.4 secs total energy = -240.29367844 Ry Harris-Foulkes estimate = -240.29368049 Ry estimated scf accuracy < 0.00000405 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 124.3 secs total energy = -240.29367945 Ry Harris-Foulkes estimate = -240.29367974 Ry estimated scf accuracy < 0.00000073 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.9 total cpu time spent up to now is 133.7 secs total energy = -240.29367954 Ry Harris-Foulkes estimate = -240.29367955 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 4.0 total cpu time spent up to now is 149.2 secs total energy = -240.29367958 Ry Harris-Foulkes estimate = -240.29367959 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 1.1 total cpu time spent up to now is 157.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7623 PWs) bands (ev): -21.7754 -21.7754 -21.7182 -21.7182 -19.4539 -19.4539 -19.4452 -19.4452 -14.9154 -14.9154 -13.6830 -13.6830 -12.9555 -12.9555 -12.2009 -12.2009 -10.5974 -10.5974 -9.2382 -9.2382 -8.4582 -8.4582 -7.9858 -7.9858 -7.3153 -7.3153 -6.8278 -6.8278 -6.2451 -6.2451 -5.9272 -5.9272 -5.8963 -5.8963 -5.6451 -5.6451 -5.1103 -5.1103 -4.7878 -4.7878 -4.3714 -4.3714 -4.1811 -4.1811 -4.0469 -4.0469 -3.8989 -3.8989 -3.2008 -3.2008 -2.8926 -2.8926 -2.4163 -2.4163 -2.1693 -2.1693 -1.4375 -1.4375 -1.1193 -1.1193 -0.4872 -0.4872 -0.3817 -0.3817 -0.3578 -0.3578 2.9008 2.9008 5.2435 5.2435 6.1777 6.1777 6.6883 6.6883 6.7815 6.7815 7.6112 7.6112 8.6380 8.6380 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 0.0000 0.0000 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 0.2335 ( 7626 PWs) bands (ev): -21.7673 -21.7673 -21.7264 -21.7264 -19.4529 -19.4529 -19.4463 -19.4463 -14.9236 -14.9236 -13.6809 -13.6809 -12.8758 -12.8758 -12.3016 -12.3016 -10.5511 -10.5511 -9.2919 -9.2919 -8.4724 -8.4724 -7.9261 -7.9261 -7.2830 -7.2830 -6.9124 -6.9124 -6.2198 -6.2198 -5.9950 -5.9950 -5.7688 -5.7688 -5.6264 -5.6264 -5.0488 -5.0488 -4.8493 -4.8493 -4.3916 -4.3916 -4.2101 -4.2101 -4.0688 -4.0688 -3.8768 -3.8768 -3.2841 -3.2841 -2.7589 -2.7589 -2.4584 -2.4584 -2.1968 -2.1968 -1.3888 -1.3888 -1.1689 -1.1689 -0.4707 -0.4707 -0.4412 -0.4412 -0.3725 -0.3725 3.0147 3.0147 5.2223 5.2223 6.3977 6.3977 6.6941 6.6941 6.9143 6.9143 7.3326 7.3326 8.4648 8.4648 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 0.0000 0.0000 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 0.0000-0.4671 ( 7644 PWs) bands (ev): -21.7506 -21.7506 -21.7431 -21.7431 -19.4513 -19.4513 -19.4480 -19.4480 -14.9317 -14.9317 -13.6792 -13.6792 -12.7541 -12.7541 -12.4429 -12.4429 -10.5035 -10.5035 -9.3477 -9.3477 -8.4794 -8.4794 -7.8753 -7.8753 -7.2250 -7.2250 -7.0173 -7.0173 -6.1556 -6.1556 -6.0724 -6.0724 -5.6992 -5.6992 -5.5677 -5.5677 -4.9618 -4.9618 -4.9452 -4.9452 -4.3750 -4.3750 -4.3137 -4.3137 -4.0607 -4.0607 -3.8547 -3.8547 -3.3305 -3.3305 -2.5789 -2.5789 -2.5785 -2.5785 -2.2290 -2.2290 -1.2822 -1.2822 -1.2797 -1.2797 -0.4883 -0.4883 -0.4297 -0.4297 -0.4164 -0.4164 3.1278 3.1278 5.1980 5.1980 6.6075 6.6075 6.7326 6.7326 7.1475 7.1475 7.2680 7.2680 7.7389 7.7389 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 0.0000 0.0000 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 0.2495 0.0733 ( 7632 PWs) bands (ev): -21.7664 -21.7664 -21.7257 -21.7257 -19.4527 -19.4527 -19.4464 -19.4464 -14.9287 -14.9287 -13.7020 -13.7020 -12.8862 -12.8862 -12.2868 -12.2868 -10.5517 -10.5517 -9.2725 -9.2725 -8.4655 -8.4655 -7.9494 -7.9494 -7.2364 -7.2364 -6.8187 -6.8187 -6.1803 -6.1803 -5.9652 -5.9652 -5.8685 -5.8685 -5.6896 -5.6896 -5.0019 -5.0019 -4.7935 -4.7935 -4.3962 -4.3962 -4.2719 -4.2719 -4.0206 -4.0206 -3.8873 -3.8873 -3.2765 -3.2765 -2.8429 -2.8429 -2.4997 -2.4997 -2.2308 -2.2308 -1.3976 -1.3976 -1.1533 -1.1533 -0.5489 -0.5489 -0.4116 -0.4116 -0.3547 -0.3547 2.9863 2.9863 5.0144 5.0144 6.4064 6.4064 6.7226 6.7226 6.9820 6.9820 7.4352 7.4352 8.1299 8.1299 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 0.0000 0.0000 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 0.2495 0.3068 ( 7642 PWs) bands (ev): -21.7506 -21.7506 -21.7416 -21.7416 -19.4508 -19.4508 -19.4483 -19.4483 -14.9391 -14.9391 -13.6688 -13.6688 -12.9148 -12.9148 -12.2655 -12.2655 -10.6047 -10.6047 -9.2644 -9.2644 -8.3706 -8.3706 -7.9980 -7.9980 -7.2179 -7.2179 -6.9145 -6.9145 -6.1379 -6.1379 -6.0379 -6.0379 -5.7157 -5.7157 -5.6948 -5.6948 -4.9897 -4.9897 -4.7979 -4.7979 -4.4665 -4.4665 -4.1917 -4.1917 -4.0868 -4.0868 -3.8530 -3.8530 -3.3161 -3.3161 -2.7742 -2.7742 -2.5507 -2.5507 -2.2824 -2.2824 -1.3580 -1.3580 -1.1894 -1.1894 -0.5274 -0.5274 -0.4367 -0.4367 -0.3749 -0.3749 3.0704 3.0704 5.0172 5.0172 6.5868 6.5868 6.9653 6.9653 7.0878 7.0878 7.1955 7.1955 8.0241 8.0241 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 0.0000 0.0000 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 0.2495-0.3938 ( 7626 PWs) bands (ev): -21.7617 -21.7617 -21.7301 -21.7301 -19.4547 -19.4547 -19.4448 -19.4448 -14.9486 -14.9486 -13.6666 -13.6666 -12.8170 -12.8170 -12.3798 -12.3798 -10.5583 -10.5583 -9.3203 -9.3203 -8.3972 -8.3972 -7.9252 -7.9252 -7.1740 -7.1740 -7.0136 -7.0136 -6.1774 -6.1774 -6.0256 -6.0256 -5.7198 -5.7198 -5.5638 -5.5638 -4.9341 -4.9341 -4.8733 -4.8733 -4.4707 -4.4707 -4.2265 -4.2265 -4.0812 -4.0812 -3.8255 -3.8255 -3.3343 -3.3343 -2.6596 -2.6596 -2.6149 -2.6149 -2.2935 -2.2935 -1.2921 -1.2921 -1.2872 -1.2872 -0.5258 -0.5258 -0.4817 -0.4817 -0.3990 -0.3990 3.1647 3.1647 4.9876 4.9876 6.6956 6.6956 6.8800 6.8800 7.0169 7.0169 7.2674 7.2674 7.9871 7.9871 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 0.0000 0.0000 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 0.2495-0.1603 ( 7624 PWs) bands (ev): -21.7712 -21.7712 -21.7206 -21.7206 -19.4554 -19.4554 -19.4440 -19.4440 -14.9384 -14.9384 -13.6981 -13.6981 -12.7820 -12.7820 -12.4075 -12.4075 -10.5050 -10.5050 -9.3314 -9.3314 -8.4792 -8.4792 -7.8889 -7.8889 -7.2118 -7.2118 -6.9038 -6.9038 -6.2195 -6.2195 -5.9617 -5.9617 -5.8174 -5.8174 -5.6031 -5.6031 -4.9737 -4.9737 -4.8395 -4.8395 -4.3960 -4.3960 -4.3020 -4.3020 -4.0164 -4.0164 -3.8635 -3.8635 -3.3051 -3.3051 -2.7643 -2.7643 -2.5218 -2.5218 -2.2382 -2.2382 -1.3810 -1.3810 -1.2024 -1.2024 -0.5547 -0.5547 -0.4450 -0.4450 -0.3857 -0.3857 3.0817 3.0817 4.9845 4.9845 6.4479 6.4479 6.7678 6.7678 6.9762 6.9762 7.2429 7.2429 8.4896 8.4896 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 0.0000 0.0000 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 = 0.0000-0.4989-0.1466 ( 7628 PWs) bands (ev): -21.7477 -21.7477 -21.7430 -21.7430 -19.4505 -19.4505 -19.4486 -19.4486 -14.9418 -14.9418 -13.7201 -13.7201 -12.7953 -12.7953 -12.3933 -12.3933 -10.5061 -10.5061 -9.3126 -9.3126 -8.4620 -8.4620 -7.9213 -7.9213 -7.1536 -7.1536 -6.8141 -6.8141 -6.0445 -6.0445 -6.0435 -6.0435 -5.7977 -5.7977 -5.7541 -5.7541 -5.0178 -5.0178 -4.7720 -4.7720 -4.4013 -4.4013 -4.3201 -4.3201 -3.9927 -3.9927 -3.8657 -3.8657 -3.3776 -3.3776 -2.7981 -2.7981 -2.5725 -2.5725 -2.3000 -2.3000 -1.3397 -1.3397 -1.2068 -1.2068 -0.6027 -0.6027 -0.4441 -0.4441 -0.3518 -0.3518 3.0852 3.0852 4.7958 4.7958 6.7219 6.7219 6.9175 6.9175 6.9897 6.9897 7.3524 7.3524 7.5872 7.5872 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 0.0000 0.0000 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 = 0.0000-0.4989 0.0870 ( 7635 PWs) bands (ev): -21.7608 -21.7608 -21.7295 -21.7295 -19.4545 -19.4545 -19.4449 -19.4449 -14.9536 -14.9536 -13.6878 -13.6878 -12.8316 -12.8316 -12.3602 -12.3602 -10.5597 -10.5597 -9.3020 -9.3020 -8.3881 -8.3881 -7.9515 -7.9515 -7.1439 -7.1439 -6.9100 -6.9100 -6.1498 -6.1498 -5.9496 -5.9496 -5.7819 -5.7819 -5.6580 -5.6580 -5.0148 -5.0148 -4.7794 -4.7794 -4.4400 -4.4400 -4.2455 -4.2455 -4.0231 -4.0231 -3.8416 -3.8416 -3.3745 -3.3745 -2.7650 -2.7650 -2.6091 -2.6091 -2.3287 -2.3287 -1.3363 -1.3363 -1.2391 -1.2391 -0.5973 -0.5973 -0.4563 -0.4563 -0.3802 -0.3802 3.1491 3.1491 4.7928 4.7928 6.6605 6.6605 6.9210 6.9210 7.1082 7.1082 7.2563 7.2563 7.8992 7.8992 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 0.0000 0.0000 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 = 0.0000-0.4989-0.6137 ( 7620 PWs) bands (ev): -21.7670 -21.7670 -21.7230 -21.7230 -19.4566 -19.4566 -19.4431 -19.4431 -14.9651 -14.9651 -13.6544 -13.6544 -12.8657 -12.8657 -12.3301 -12.3301 -10.6107 -10.6107 -9.2958 -9.2958 -8.2900 -8.2900 -8.0041 -8.0041 -7.1175 -7.1175 -7.0156 -7.0156 -6.1907 -6.1907 -5.9177 -5.9177 -5.7552 -5.7552 -5.5866 -5.5866 -4.9606 -4.9606 -4.8478 -4.8478 -4.4459 -4.4459 -4.1262 -4.1262 -4.1188 -4.1188 -3.8190 -3.8190 -3.3695 -3.3695 -2.6950 -2.6950 -2.6803 -2.6803 -2.3576 -2.3576 -1.3083 -1.3083 -1.2945 -1.2945 -0.5849 -0.5849 -0.4955 -0.4955 -0.3900 -0.3900 3.2121 3.2121 4.7901 4.7901 6.8552 6.8552 6.8934 6.8934 6.9672 6.9672 7.2180 7.2180 8.4156 8.4159 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 0.0000 0.0000 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 0.0108 0.0771 ( 7627 PWs) bands (ev): -21.7697 -21.7697 -21.7200 -21.7200 -19.4563 -19.4563 -19.4504 -19.4504 -14.9157 -14.9157 -13.7341 -13.7341 -12.7474 -12.7474 -12.3957 -12.3957 -10.4891 -10.4891 -9.3194 -9.3194 -8.5403 -8.5403 -7.8599 -7.8599 -7.2692 -7.2692 -6.9732 -6.9732 -6.3606 -6.3606 -5.8730 -5.8730 -5.7025 -5.7025 -5.6398 -5.6398 -5.0056 -5.0056 -4.9340 -4.9340 -4.3718 -4.3718 -4.1957 -4.1957 -4.0029 -4.0029 -3.8784 -3.8784 -3.3722 -3.3722 -2.6207 -2.6207 -2.5684 -2.5684 -2.1778 -2.1778 -1.4795 -1.4795 -1.1567 -1.1567 -0.4637 -0.4637 -0.3963 -0.3963 -0.2571 -0.2571 2.8699 2.8699 5.0539 5.0539 6.4294 6.4294 6.7393 6.7393 6.9352 6.9352 7.4984 7.4984 8.1984 8.1984 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 0.0000 0.0000 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 0.0108 0.3106 ( 7639 PWs) bands (ev): -21.7599 -21.7599 -21.7299 -21.7299 -19.4599 -19.4599 -19.4468 -19.4468 -14.9257 -14.9257 -13.6999 -13.6999 -12.8169 -12.8169 -12.3292 -12.3292 -10.5477 -10.5477 -9.3220 -9.3220 -8.4436 -8.4436 -7.9500 -7.9500 -7.2517 -7.2517 -6.9186 -6.9186 -6.3574 -6.3574 -5.8867 -5.8867 -5.7452 -5.7452 -5.6351 -5.6351 -5.0248 -5.0248 -4.8619 -4.8619 -4.4316 -4.4316 -4.1348 -4.1348 -4.0412 -4.0412 -3.8779 -3.8779 -3.3031 -3.3031 -2.7151 -2.7151 -2.5216 -2.5216 -2.2174 -2.2174 -1.4557 -1.4557 -1.1837 -1.1837 -0.4488 -0.4488 -0.4152 -0.4152 -0.3040 -0.3040 2.9782 2.9782 5.0502 5.0502 6.6326 6.6326 6.8057 6.8057 7.0230 7.0230 7.3226 7.3226 8.2565 8.2565 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 0.0000 0.0000 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 0.0108-0.3900 ( 7635 PWs) bands (ev): -21.7491 -21.7491 -21.7408 -21.7408 -19.4606 -19.4606 -19.4457 -19.4457 -14.9180 -14.9180 -13.7036 -13.7036 -12.9069 -12.9069 -12.2197 -12.2197 -10.5952 -10.5952 -9.2764 -9.2764 -8.4300 -8.4300 -8.0084 -8.0084 -7.2815 -7.2815 -6.8228 -6.8228 -6.2193 -6.2193 -6.0400 -6.0400 -5.7918 -5.7918 -5.6404 -5.6404 -5.0731 -5.0731 -4.7974 -4.7974 -4.4021 -4.4021 -4.1724 -4.1724 -4.0548 -4.0548 -3.8935 -3.8935 -3.2248 -3.2248 -2.8170 -2.8170 -2.4751 -2.4751 -2.2255 -2.2255 -1.3521 -1.3521 -1.2708 -1.2708 -0.4687 -0.4687 -0.3820 -0.3820 -0.2669 -0.2669 2.9010 2.9010 5.0808 5.0808 6.6439 6.6439 6.8708 6.8708 7.1906 7.1906 7.5606 7.5606 7.8688 7.8688 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 0.0000 0.0000 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 0.0108-0.1564 ( 7631 PWs) bands (ev): -21.7652 -21.7652 -21.7247 -21.7247 -19.4577 -19.4577 -19.4486 -19.4486 -14.9078 -14.9078 -13.7394 -13.7394 -12.8554 -12.8554 -12.2688 -12.2688 -10.5361 -10.5361 -9.2702 -9.2702 -8.5380 -8.5380 -7.9134 -7.9134 -7.2982 -7.2982 -6.8799 -6.8799 -6.2273 -6.2273 -6.0167 -6.0167 -5.7355 -5.7355 -5.6607 -5.6607 -5.0784 -5.0784 -4.8349 -4.8349 -4.3269 -4.3269 -4.2656 -4.2656 -4.0138 -4.0138 -3.8870 -3.8870 -3.3047 -3.3047 -2.7518 -2.7518 -2.4818 -2.4818 -2.1847 -2.1847 -1.4084 -1.4084 -1.2134 -1.2134 -0.4812 -0.4812 -0.3644 -0.3644 -0.2175 -0.2175 2.7915 2.7915 5.0827 5.0827 6.5753 6.5753 6.6941 6.6941 7.0328 7.0328 7.4895 7.4895 8.4274 8.4274 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 0.0000 0.0000 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 0.2602 0.1504 ( 7637 PWs) bands (ev): -21.7598 -21.7598 -21.7286 -21.7286 -19.4586 -19.4586 -19.4479 -19.4479 -14.9240 -14.9240 -13.7397 -13.7397 -12.8329 -12.8329 -12.2964 -12.2964 -10.5251 -10.5251 -9.3459 -9.3459 -8.4265 -8.4265 -7.9188 -7.9188 -7.1790 -7.1790 -6.9887 -6.9887 -6.2754 -6.2754 -5.9273 -5.9273 -5.7761 -5.7761 -5.5471 -5.5471 -5.0313 -5.0313 -4.8928 -4.8928 -4.3940 -4.3940 -4.2411 -4.2411 -4.0047 -4.0047 -3.8540 -3.8540 -3.3353 -3.3353 -2.6610 -2.6610 -2.6423 -2.6423 -2.2097 -2.2097 -1.4357 -1.4357 -1.1990 -1.1990 -0.5260 -0.5260 -0.4275 -0.4275 -0.2754 -0.2754 2.8284 2.8284 5.1265 5.1265 6.6436 6.6436 6.8155 6.8155 6.8940 6.8940 7.4289 7.4289 8.1381 8.1381 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 0.0000 0.0000 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 0.2602 0.3839 ( 7635 PWs) bands (ev): -21.7452 -21.7452 -21.7430 -21.7430 -19.4614 -19.4614 -19.4452 -19.4452 -14.9338 -14.9338 -13.7274 -13.7274 -12.7577 -12.7577 -12.3942 -12.3942 -10.4762 -10.4762 -9.4123 -9.4123 -8.4403 -8.4403 -7.8990 -7.8990 -7.1659 -7.1659 -6.9016 -6.9016 -6.2540 -6.2540 -6.0100 -6.0100 -5.7545 -5.7545 -5.5534 -5.5534 -5.0715 -5.0715 -4.8808 -4.8808 -4.3680 -4.3680 -4.1817 -4.1817 -4.0641 -4.0641 -3.8716 -3.8716 -3.2944 -3.2944 -2.7430 -2.7430 -2.6003 -2.6003 -2.2259 -2.2259 -1.4165 -1.4165 -1.2231 -1.2231 -0.5197 -0.5197 -0.4412 -0.4412 -0.3063 -0.3063 2.9420 2.9420 5.0870 5.0870 6.6383 6.6383 6.8875 6.8875 7.0982 7.0982 7.4467 7.4467 8.0723 8.0723 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 0.0000 0.0000 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 0.2602-0.3167 ( 7642 PWs) bands (ev): -21.7604 -21.7604 -21.7277 -21.7277 -19.4600 -19.4600 -19.4464 -19.4464 -14.9258 -14.9258 -13.7364 -13.7364 -12.8600 -12.8600 -12.2641 -12.2641 -10.5290 -10.5290 -9.3715 -9.3715 -8.4104 -8.4104 -7.9737 -7.9737 -7.1783 -7.1783 -6.8318 -6.8318 -6.1613 -6.1613 -6.1088 -6.1088 -5.7566 -5.7566 -5.6865 -5.6865 -4.9943 -4.9943 -4.8222 -4.8222 -4.3611 -4.3611 -4.1820 -4.1820 -4.0926 -4.0926 -3.8834 -3.8834 -3.2754 -3.2754 -2.7665 -2.7665 -2.5707 -2.5707 -2.1884 -2.1884 -1.3573 -1.3573 -1.3067 -1.3067 -0.5612 -0.5612 -0.3986 -0.3986 -0.2973 -0.2973 2.8779 2.8779 5.0558 5.0558 6.7109 6.7109 6.8994 6.8994 6.9546 6.9546 7.5357 7.5357 8.1273 8.1273 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 0.0000 0.0000 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 0.2602-0.0831 ( 7640 PWs) bands (ev): -21.7666 -21.7666 -21.7215 -21.7215 -19.4561 -19.4561 -19.4502 -19.4502 -14.9158 -14.9158 -13.7496 -13.7496 -12.9082 -12.9082 -12.1917 -12.1917 -10.5756 -10.5756 -9.3089 -9.3089 -8.3846 -8.3846 -8.0082 -8.0082 -7.1934 -7.1934 -6.9211 -6.9211 -6.2233 -6.2233 -5.9736 -5.9736 -5.7878 -5.7878 -5.6677 -5.6677 -4.9913 -4.9913 -4.8033 -4.8033 -4.3768 -4.3768 -4.2724 -4.2724 -4.0129 -4.0129 -3.8658 -3.8658 -3.3132 -3.3132 -2.7111 -2.7111 -2.5896 -2.5896 -2.1728 -2.1728 -1.4116 -1.4116 -1.2511 -1.2511 -0.5605 -0.5605 -0.3915 -0.3915 -0.2608 -0.2608 2.7629 2.7629 5.0938 5.0938 6.6510 6.6510 6.7844 6.7844 6.9019 6.9019 7.4271 7.4271 8.4668 8.4668 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 0.0000 0.0000 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 = 0.2500-0.4882-0.0695 ( 7656 PWs) bands (ev): -21.7462 -21.7462 -21.7406 -21.7406 -19.4582 -19.4582 -19.4480 -19.4480 -14.9399 -14.9399 -13.7350 -13.7350 -12.8655 -12.8655 -12.2560 -12.2560 -10.5871 -10.5871 -9.3168 -9.3168 -8.2888 -8.2888 -8.0213 -8.0213 -7.0964 -7.0964 -7.0007 -7.0007 -6.1122 -6.1122 -6.0745 -6.0745 -5.7616 -5.7616 -5.5535 -5.5535 -5.0183 -5.0183 -4.8478 -4.8478 -4.4368 -4.4368 -4.2274 -4.2274 -4.0236 -4.0236 -3.8440 -3.8440 -3.3518 -3.3518 -2.7302 -2.7302 -2.6361 -2.6361 -2.3043 -2.3043 -1.4161 -1.4161 -1.2016 -1.2016 -0.5788 -0.5788 -0.4606 -0.4606 -0.2697 -0.2697 2.9036 2.9036 4.9109 4.9109 6.6099 6.6099 6.9153 6.9153 7.3321 7.3321 7.4567 7.4567 7.6455 7.6455 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 0.0000 0.0000 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 = 0.2500-0.4882 0.1641 ( 7634 PWs) bands (ev): -21.7588 -21.7588 -21.7276 -21.7276 -19.4583 -19.4583 -19.4483 -19.4483 -14.9512 -14.9512 -13.7173 -13.7173 -12.8104 -12.8104 -12.3370 -12.3370 -10.5384 -10.5384 -9.3753 -9.3753 -8.3517 -8.3517 -7.9615 -7.9615 -7.1039 -7.1039 -6.9056 -6.9056 -6.1952 -6.1952 -6.0238 -6.0238 -5.7300 -5.7300 -5.6141 -5.6141 -5.1162 -5.1162 -4.8166 -4.8166 -4.3262 -4.3262 -4.1498 -4.1498 -4.0420 -4.0420 -3.8532 -3.8532 -3.3664 -3.3664 -2.7916 -2.7916 -2.5929 -2.5929 -2.3364 -2.3364 -1.4046 -1.4046 -1.2319 -1.2319 -0.5784 -0.5784 -0.4797 -0.4797 -0.2914 -0.2914 2.9746 2.9746 4.9062 4.9062 6.5352 6.5352 6.8571 6.8571 7.2537 7.2537 7.6693 7.6693 7.8791 7.8791 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 0.0000 0.0000 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 = 0.2500-0.4882-0.5366 ( 7656 PWs) bands (ev): -21.7625 -21.7625 -21.7239 -21.7239 -19.4555 -19.4555 -19.4509 -19.4509 -14.9414 -14.9414 -13.7492 -13.7492 -12.7774 -12.7774 -12.3643 -12.3643 -10.4794 -10.4794 -9.4035 -9.4035 -8.4333 -8.4333 -7.9316 -7.9316 -7.1218 -7.1218 -6.8023 -6.8023 -6.2048 -6.2048 -6.0071 -6.0071 -5.7606 -5.7606 -5.7051 -5.7051 -5.0659 -5.0659 -4.7926 -4.7926 -4.2853 -4.2853 -4.1447 -4.1447 -4.0844 -4.0844 -3.8725 -3.8725 -3.3665 -3.3665 -2.8191 -2.8191 -2.5709 -2.5709 -2.2782 -2.2782 -1.3429 -1.3429 -1.3171 -1.3171 -0.6099 -0.6099 -0.4427 -0.4427 -0.2822 -0.2822 2.9243 2.9243 4.8474 4.8474 6.6978 6.6978 6.8149 6.8149 7.0516 7.0516 7.7564 7.7564 8.2743 8.2743 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 0.0000 0.0000 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 = 0.2500-0.4882-0.3030 ( 7653 PWs) bands (ev): -21.7551 -21.7551 -21.7317 -21.7317 -19.4556 -19.4556 -19.4506 -19.4506 -14.9296 -14.9296 -13.7673 -13.7673 -12.8372 -12.8372 -12.2795 -12.2795 -10.5297 -10.5297 -9.3412 -9.3412 -8.3933 -8.3933 -7.9700 -7.9700 -7.1227 -7.1227 -6.9008 -6.9008 -6.1517 -6.1517 -6.0155 -6.0155 -5.7832 -5.7832 -5.6418 -5.6418 -5.0092 -5.0092 -4.7961 -4.7961 -4.4019 -4.4019 -4.2187 -4.2187 -4.0739 -4.0739 -3.8508 -3.8508 -3.3503 -3.3503 -2.7755 -2.7755 -2.5959 -2.5959 -2.2474 -2.2474 -1.3905 -1.3905 -1.2524 -1.2524 -0.6035 -0.6035 -0.4375 -0.4375 -0.2510 -0.2510 2.8509 2.8509 4.8546 4.8546 6.6991 6.6991 6.8879 6.8879 7.1194 7.1194 7.5472 7.5472 7.9673 7.9673 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 0.0000 0.0000 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 = 0.2500-0.2387 0.0038 ( 7649 PWs) bands (ev): -21.7637 -21.7637 -21.7246 -21.7246 -19.4557 -19.4557 -19.4507 -19.4507 -14.9316 -14.9316 -13.7291 -13.7291 -12.7943 -12.7943 -12.3421 -12.3421 -10.5516 -10.5516 -9.2895 -9.2895 -8.4384 -8.4384 -7.9260 -7.9260 -7.1967 -7.1967 -6.9752 -6.9752 -6.2854 -6.2854 -5.9499 -5.9499 -5.7735 -5.7735 -5.5645 -5.5645 -4.8949 -4.8949 -4.8749 -4.8749 -4.5337 -4.5337 -4.1797 -4.1797 -4.0360 -4.0360 -3.8375 -3.8375 -3.3637 -3.3637 -2.6963 -2.6963 -2.5765 -2.5765 -2.2647 -2.2647 -1.4606 -1.4606 -1.1578 -1.1578 -0.5259 -0.5259 -0.4277 -0.4277 -0.2510 -0.2510 2.9495 2.9495 4.8458 4.8458 6.4819 6.4819 6.7621 6.7621 7.2598 7.2598 7.4252 7.4252 8.0604 8.0604 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 0.0000 0.0000 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 = 0.2500-0.2387 0.2374 ( 7643 PWs) bands (ev): -21.7656 -21.7656 -21.7224 -21.7224 -19.4546 -19.4546 -19.4522 -19.4522 -14.9432 -14.9432 -13.6888 -13.6888 -12.8608 -12.8608 -12.2812 -12.2812 -10.6054 -10.6054 -9.2901 -9.2901 -8.3396 -8.3396 -8.0282 -8.0282 -7.1926 -7.1926 -6.9157 -6.9157 -6.3312 -6.3312 -5.8710 -5.8710 -5.7769 -5.7769 -5.6773 -5.6773 -4.9596 -4.9596 -4.8089 -4.8089 -4.4592 -4.4592 -4.1250 -4.1250 -4.0158 -4.0158 -3.8527 -3.8527 -3.3502 -3.3502 -2.7341 -2.7341 -2.5448 -2.5448 -2.3292 -2.3292 -1.4479 -1.4479 -1.1894 -1.1894 -0.5156 -0.5156 -0.4589 -0.4589 -0.2823 -0.2823 3.0116 3.0116 4.8788 4.8788 6.5779 6.5779 6.7138 6.7138 7.1690 7.1690 7.4351 7.4351 8.2314 8.2314 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 0.0000 0.0000 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 = 0.2500-0.2387-0.4633 ( 7649 PWs) bands (ev): -21.7552 -21.7552 -21.7330 -21.7330 -19.4569 -19.4569 -19.4494 -19.4494 -14.9336 -14.9336 -13.7179 -13.7179 -12.8343 -12.8343 -12.3098 -12.3098 -10.5480 -10.5480 -9.2992 -9.2992 -8.4666 -8.4666 -7.9586 -7.9586 -7.2229 -7.2229 -6.7916 -6.7916 -6.2508 -6.2508 -5.9670 -5.9670 -5.7951 -5.7951 -5.6934 -5.6934 -5.0253 -5.0253 -4.7907 -4.7907 -4.3783 -4.3783 -4.1497 -4.1497 -4.0507 -4.0507 -3.8808 -3.8808 -3.3065 -3.3065 -2.8239 -2.8239 -2.5072 -2.5072 -2.3140 -2.3140 -1.3421 -1.3421 -1.2786 -1.2786 -0.5214 -0.5214 -0.4324 -0.4324 -0.2478 -0.2478 2.9465 2.9465 4.8714 4.8714 6.6272 6.6272 6.9547 6.9547 7.1289 7.1289 7.6167 7.6167 8.1957 8.1957 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 0.0000 0.0000 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 = 0.2500-0.2387-0.2297 ( 7652 PWs) bands (ev): -21.7504 -21.7504 -21.7381 -21.7381 -19.4573 -19.4573 -19.4487 -19.4487 -14.9217 -14.9217 -13.7571 -13.7571 -12.7633 -12.7633 -12.3762 -12.3762 -10.4917 -10.4917 -9.3022 -9.3022 -8.5367 -8.5367 -7.8870 -7.8870 -7.2295 -7.2295 -6.8555 -6.8555 -6.1518 -6.1518 -6.0786 -6.0786 -5.7746 -5.7746 -5.6094 -5.6094 -4.9938 -4.9938 -4.8461 -4.8461 -4.4182 -4.4182 -4.2120 -4.2120 -4.0869 -4.0869 -3.8552 -3.8552 -3.3209 -3.3209 -2.8021 -2.8021 -2.5152 -2.5152 -2.2527 -2.2527 -1.3911 -1.3911 -1.2113 -1.2113 -0.5287 -0.5287 -0.4120 -0.4120 -0.2090 -0.2090 2.8824 2.8824 4.8399 4.8399 6.6525 6.6525 6.9144 6.9144 7.2363 7.2363 7.3681 7.3681 8.0467 8.0467 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 0.0000 0.0000 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 =-0.5000-0.0215-0.1542 ( 7630 PWs) bands (ev): -21.7637 -21.7637 -21.7222 -21.7222 -19.4664 -19.4664 -19.4478 -19.4478 -14.9195 -14.9195 -13.7212 -13.7212 -12.8540 -12.8540 -12.2398 -12.2398 -10.5910 -10.5910 -9.2972 -9.2972 -8.3894 -8.3894 -8.0463 -8.0463 -7.2645 -7.2645 -6.8271 -6.8271 -6.4277 -6.4277 -5.8611 -5.8611 -5.8274 -5.8274 -5.6658 -5.6658 -5.0241 -5.0241 -4.8041 -4.8041 -4.3969 -4.3969 -4.0520 -4.0520 -4.0161 -4.0161 -3.9256 -3.9256 -3.2560 -3.2560 -2.8320 -2.8320 -2.4772 -2.4772 -2.2189 -2.2189 -1.5281 -1.5281 -1.1879 -1.1879 -0.4473 -0.4473 -0.4023 -0.4023 -0.1454 -0.1454 2.8077 2.8077 4.9359 4.9359 6.8808 6.8808 6.8921 6.8921 7.0341 7.0341 7.3450 7.3450 7.6266 7.6266 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 0.0000 0.0000 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 =-0.5000-0.0215 0.0793 ( 7626 PWs) bands (ev): -21.7577 -21.7577 -21.7283 -21.7283 -19.4643 -19.4643 -19.4495 -19.4495 -14.9099 -14.9099 -13.7556 -13.7556 -12.8007 -12.8007 -12.2954 -12.2954 -10.5319 -10.5319 -9.3005 -9.3005 -8.5110 -8.5110 -7.9369 -7.9369 -7.2750 -7.2750 -6.8747 -6.8747 -6.3452 -6.3452 -5.9394 -5.9394 -5.7640 -5.7640 -5.6217 -5.6217 -5.0355 -5.0355 -4.8410 -4.8410 -4.3900 -4.3900 -4.1311 -4.1311 -4.0423 -4.0423 -3.8935 -3.8935 -3.3142 -3.3142 -2.7335 -2.7335 -2.4853 -2.4853 -2.2275 -2.2275 -1.4801 -1.4801 -1.2261 -1.2261 -0.4666 -0.4666 -0.3676 -0.3676 -0.1074 -0.1074 2.7347 2.7347 4.9523 4.9523 6.8283 6.8283 6.8607 6.8607 7.1255 7.1255 7.6361 7.6361 7.7208 7.7208 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 0.0000 0.0000 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 =-0.5000-0.0215-0.6213 ( 7642 PWs) bands (ev): -21.7441 -21.7441 -21.7421 -21.7421 -19.4615 -19.4615 -19.4518 -19.4518 -14.8999 -14.8999 -13.7887 -13.7887 -12.7380 -12.7380 -12.3610 -12.3610 -10.4709 -10.4709 -9.3064 -9.3064 -8.6019 -8.6019 -7.8565 -7.8565 -7.2843 -7.2843 -6.9227 -6.9227 -6.2273 -6.2273 -6.0443 -6.0443 -5.6732 -5.6732 -5.6118 -5.6118 -5.0180 -5.0180 -4.9129 -4.9129 -4.3836 -4.3836 -4.2057 -4.2057 -4.0607 -4.0607 -3.8727 -3.8727 -3.3541 -3.3541 -2.6503 -2.6503 -2.4960 -2.4960 -2.2356 -2.2356 -1.4034 -1.4034 -1.2917 -1.2917 -0.4786 -0.4786 -0.3438 -0.3438 -0.0664 -0.0664 2.6615 2.6615 4.9675 4.9675 6.7696 6.7696 6.9373 6.9373 7.1354 7.1354 7.8353 7.8353 8.1357 8.1357 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 0.0000 0.0000 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 0.2279-0.0809 ( 7642 PWs) bands (ev): -21.7570 -21.7570 -21.7274 -21.7274 -19.4636 -19.4636 -19.4502 -19.4502 -14.9281 -14.9281 -13.7489 -13.7489 -12.8086 -12.8086 -12.2913 -12.2913 -10.5239 -10.5239 -9.3794 -9.3794 -8.4027 -8.4027 -7.9803 -7.9803 -7.1771 -7.1771 -6.8056 -6.8056 -6.3481 -6.3481 -5.9340 -5.9340 -5.8434 -5.8434 -5.6482 -5.6482 -5.0467 -5.0467 -4.8303 -4.8303 -4.3343 -4.3343 -4.1243 -4.1243 -3.9785 -3.9785 -3.9140 -3.9140 -3.3092 -3.3092 -2.8003 -2.8003 -2.5509 -2.5509 -2.2413 -2.2413 -1.5106 -1.5106 -1.1975 -1.1975 -0.5055 -0.5055 -0.4430 -0.4430 -0.1604 -0.1604 2.7714 2.7714 4.9763 4.9763 6.6107 6.6107 6.9878 6.9878 7.3284 7.3284 7.4718 7.4718 7.6589 7.6589 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 0.0000 0.0000 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 0.2279 0.1526 ( 7647 PWs) bands (ev): -21.7450 -21.7450 -21.7396 -21.7396 -19.4613 -19.4613 -19.4522 -19.4522 -14.9187 -14.9187 -13.7672 -13.7672 -12.8592 -12.8592 -12.2115 -12.2115 -10.5760 -10.5760 -9.3310 -9.3310 -8.3542 -8.3542 -8.0272 -8.0272 -7.1656 -7.1656 -6.9070 -6.9070 -6.2384 -6.2384 -6.0483 -6.0483 -5.7507 -5.7507 -5.6548 -5.6548 -4.9482 -4.9482 -4.8149 -4.8149 -4.4458 -4.4458 -4.1450 -4.1450 -4.0644 -4.0644 -3.8744 -3.8744 -3.3334 -3.3334 -2.6911 -2.6911 -2.6192 -2.6192 -2.2244 -2.2244 -1.4519 -1.4519 -1.2431 -1.2431 -0.5311 -0.5311 -0.4045 -0.4045 -0.1294 -0.1294 2.7276 2.7276 4.9281 4.9281 6.6573 6.6573 7.0043 7.0043 7.3304 7.3304 7.6505 7.6505 7.9671 7.9671 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 0.0000 0.0000 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 0.2279-0.5480 ( 7666 PWs) bands (ev): -21.7538 -21.7538 -21.7307 -21.7307 -19.4609 -19.4609 -19.4524 -19.4524 -14.9084 -14.9084 -13.8011 -13.8011 -12.8103 -12.8103 -12.2626 -12.2626 -10.5125 -10.5125 -9.3387 -9.3387 -8.4755 -8.4755 -7.9229 -7.9229 -7.1932 -7.1932 -6.9493 -6.9493 -6.2366 -6.2366 -6.0199 -6.0199 -5.7699 -5.7699 -5.5273 -5.5273 -4.9539 -4.9539 -4.8764 -4.8764 -4.4607 -4.4607 -4.2015 -4.2015 -4.0351 -4.0351 -3.8560 -3.8560 -3.3445 -3.3445 -2.7011 -2.7011 -2.5584 -2.5584 -2.2247 -2.2247 -1.3899 -1.3899 -1.3197 -1.3197 -0.5385 -0.5385 -0.3951 -0.3951 -0.0987 -0.0987 2.6431 2.6431 4.9310 4.9310 6.7004 6.7004 6.9323 6.9323 7.1220 7.1220 7.9604 7.9604 8.1472 8.1472 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 0.0000 0.0000 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 0.2279-0.3145 ( 7632 PWs) bands (ev): -21.7608 -21.7608 -21.7236 -21.7236 -19.4633 -19.4633 -19.4503 -19.4503 -14.9181 -14.9181 -13.7825 -13.7825 -12.7482 -12.7482 -12.3522 -12.3522 -10.4594 -10.4594 -9.3913 -9.3913 -8.5042 -8.5042 -7.8961 -7.8961 -7.2011 -7.2011 -6.8571 -6.8571 -6.3340 -6.3340 -5.9201 -5.9201 -5.8300 -5.8300 -5.5495 -5.5495 -5.0612 -5.0612 -4.8740 -4.8740 -4.3515 -4.3515 -4.1622 -4.1622 -3.9763 -3.9763 -3.8888 -3.8888 -3.3270 -3.3270 -2.7804 -2.7804 -2.5087 -2.5087 -2.2435 -2.2435 -1.4876 -1.4876 -1.2364 -1.2364 -0.5214 -0.5214 -0.4225 -0.4225 -0.1345 -0.1345 2.6888 2.6888 4.9791 4.9791 6.7451 6.7451 6.8387 6.8387 7.0316 7.0316 7.6863 7.6863 7.8399 7.8399 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 0.0000 0.0000 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 =-0.5000-0.5205-0.3008 ( 7646 PWs) bands (ev): -21.7434 -21.7434 -21.7395 -21.7395 -19.4589 -19.4589 -19.4546 -19.4546 -14.9366 -14.9366 -13.7750 -13.7750 -12.7578 -12.7578 -12.3485 -12.3485 -10.4481 -10.4481 -9.4771 -9.4771 -8.3898 -8.3898 -7.9341 -7.9341 -7.0855 -7.0855 -6.7916 -6.7916 -6.1735 -6.1735 -6.1092 -6.1092 -5.7551 -5.7551 -5.6783 -5.6783 -5.1793 -5.1793 -4.8355 -4.8355 -4.2028 -4.2028 -4.1681 -4.1681 -3.9774 -3.9774 -3.8950 -3.8950 -3.3707 -3.3707 -2.8438 -2.8438 -2.5479 -2.5479 -2.2854 -2.2854 -1.4943 -1.4943 -1.2071 -1.2071 -0.5582 -0.5582 -0.4802 -0.4802 -0.1760 -0.1760 2.7363 2.7363 5.0115 5.0115 6.5054 6.5054 6.9559 6.9559 7.5401 7.5401 7.6499 7.6499 7.8593 7.8593 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 0.0000 0.0000 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 =-0.5000-0.5205-0.0672 ( 7659 PWs) bands (ev): -21.7531 -21.7531 -21.7298 -21.7298 -19.4595 -19.4595 -19.4538 -19.4538 -14.9269 -14.9269 -13.7939 -13.7939 -12.8185 -12.8185 -12.2580 -12.2580 -10.5023 -10.5023 -9.4218 -9.4218 -8.3552 -8.3552 -7.9765 -7.9765 -7.0845 -7.0845 -6.8984 -6.8984 -6.2042 -6.2042 -6.0637 -6.0637 -5.7597 -5.7597 -5.5931 -5.5931 -5.0897 -5.0897 -4.8276 -4.8276 -4.3271 -4.3271 -4.1734 -4.1734 -4.0039 -4.0039 -3.8751 -3.8751 -3.3526 -3.3526 -2.8049 -2.8049 -2.5782 -2.5782 -2.2454 -2.2454 -1.4579 -1.4579 -1.2541 -1.2541 -0.5829 -0.5829 -0.4540 -0.4540 -0.1580 -0.1580 2.6824 2.6824 4.9482 4.9482 6.5814 6.5814 6.8794 6.8794 7.3154 7.3154 7.8726 7.8726 8.0018 8.0018 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 0.0000 0.0000 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 =-0.5000-0.5205-0.7679 ( 7676 PWs) bands (ev): -21.7578 -21.7578 -21.7250 -21.7250 -19.4600 -19.4600 -19.4532 -19.4532 -14.9168 -14.9168 -13.8136 -13.8136 -12.8622 -12.8622 -12.1831 -12.1831 -10.5532 -10.5532 -9.3716 -9.3716 -8.2991 -8.2991 -8.0395 -8.0395 -7.0735 -7.0735 -7.0043 -7.0043 -6.2175 -6.2175 -6.0423 -6.0423 -5.7524 -5.7524 -5.5201 -5.5201 -4.9680 -4.9680 -4.8357 -4.8357 -4.4607 -4.4607 -4.1864 -4.1864 -4.0219 -4.0219 -3.8608 -3.8608 -3.3352 -3.3352 -2.7535 -2.7535 -2.6204 -2.6204 -2.2137 -2.2137 -1.3633 -1.3633 -1.3600 -1.3600 -0.5937 -0.5937 -0.4439 -0.4439 -0.1333 -0.1333 2.6266 2.6266 4.8883 4.8883 6.6846 6.6846 6.8431 6.8431 7.1129 7.1129 8.0977 8.0977 8.2186 8.2186 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 0.0000 0.0000 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 1.0483 ev ! total energy = -240.29367958 Ry Harris-Foulkes estimate = -240.29367958 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.40131439 Ry hartree contribution = 114.14026263 Ry xc contribution = -75.08711913 Ry ewald contribution = -98.94550869 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file H5xC2Ox2.save init_run : 9.85s CPU 5.36s WALL ( 1 calls) electrons : 273.84s CPU 151.10s WALL ( 1 calls) Called by init_run: wfcinit : 8.71s CPU 4.51s WALL ( 1 calls) potinit : 0.27s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 237.73s CPU 131.90s WALL ( 13 calls) sum_band : 34.83s CPU 18.53s WALL ( 13 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.22s CPU 0.11s WALL ( 14 calls) newd : 0.71s CPU 0.37s WALL ( 14 calls) mix_rho : 0.17s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.43s WALL ( 972 calls) cegterg : 232.77s CPU 129.35s WALL ( 468 calls) Called by sum_band: sum_band:bec : 1.79s CPU 0.93s WALL ( 468 calls) addusdens : 0.49s CPU 0.32s WALL ( 13 calls) Called by *egterg: h_psi : 142.37s CPU 76.65s WALL ( 1957 calls) s_psi : 10.12s CPU 5.21s WALL ( 1957 calls) g_psi : 0.26s CPU 0.18s WALL ( 1453 calls) cdiaghg : 52.99s CPU 31.98s WALL ( 1921 calls) cegterg:over : 13.02s CPU 7.13s WALL ( 1453 calls) cegterg:upda : 9.51s CPU 5.20s WALL ( 1453 calls) cegterg:last : 2.88s CPU 1.91s WALL ( 482 calls) cdiaghg:chol : 2.99s CPU 1.82s WALL ( 1921 calls) cdiaghg:inve : 2.00s CPU 1.20s WALL ( 1921 calls) cdiaghg:para : 3.38s CPU 2.22s WALL ( 3842 calls) Called by h_psi: h_psi:vloc : 117.90s CPU 63.76s WALL ( 1957 calls) h_psi:vnl : 23.77s CPU 12.53s WALL ( 1957 calls) add_vuspsi : 11.66s CPU 6.07s WALL ( 1957 calls) General routines calbec : 16.65s CPU 8.78s WALL ( 2425 calls) fft : 0.42s CPU 0.21s WALL ( 418 calls) ffts : 0.11s CPU 0.06s WALL ( 108 calls) fftw : 130.64s CPU 70.64s WALL ( 498824 calls) interpolate : 0.21s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 75.45s CPU 40.05s WALL ( 499350 calls) PWSCF : 4m48.51s CPU 2m43.25s WALL This run was terminated on: 18:53:39 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=