Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:58 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 20 6 1037 956 160 Max 22 21 8 1042 978 165 Sum 767 723 223 37383 34825 5801 bravais-lattice index = 14 lattice parameter (alat) = 8.2169 a.u. unit-cell volume = 1147.9723 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 8.216889 celldm(2)= 1.000000 celldm(3)= 2.249211 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.391963 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.391963 0.919981 0.000000 ) a(3) = ( 0.000000 0.000000 2.249211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.426055 -0.000000 ) b(2) = ( 0.000000 1.086979 -0.000000 ) b(3) = ( 0.000000 0.000000 0.444600 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1482001), wk = 0.0136054 k( 3) = ( 0.0000000 0.1552827 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1552827 0.1482001), wk = 0.0136054 k( 5) = ( 0.0000000 0.3105654 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3105654 0.1482001), wk = 0.0136054 k( 7) = ( 0.0000000 0.4658481 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4658481 0.1482001), wk = 0.0136054 k( 9) = ( 0.1428571 0.0608651 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0608651 0.1482001), wk = 0.0136054 k( 11) = ( 0.1428571 0.2161478 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.2161478 0.1482001), wk = 0.0136054 k( 13) = ( 0.1428571 0.3714305 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.3714305 0.1482001), wk = 0.0136054 k( 15) = ( 0.1428571 0.5267132 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.5267132 0.1482001), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4049831 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4049831 0.1482001), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2497004 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2497004 0.1482001), wk = 0.0136054 k( 21) = ( 0.1428571 -0.0944176 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.0944176 0.1482001), wk = 0.0136054 k( 23) = ( 0.2857143 0.1217301 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.1217301 0.1482001), wk = 0.0136054 k( 25) = ( 0.2857143 0.2770128 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.2770128 0.1482001), wk = 0.0136054 k( 27) = ( 0.2857143 0.4322955 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.4322955 0.1482001), wk = 0.0136054 k( 29) = ( 0.2857143 0.5875783 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.5875783 0.1482001), wk = 0.0136054 k( 31) = ( 0.2857143 -0.3441180 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3441180 0.1482001), wk = 0.0136054 k( 33) = ( 0.2857143 -0.1888353 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1888353 0.1482001), wk = 0.0136054 k( 35) = ( 0.2857143 -0.0335526 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0335526 0.1482001), wk = 0.0136054 k( 37) = ( 0.4285714 0.1825952 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.1825952 0.1482001), wk = 0.0136054 k( 39) = ( 0.4285714 0.3378779 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.3378779 0.1482001), wk = 0.0136054 k( 41) = ( 0.4285714 0.4931606 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.4931606 0.1482001), wk = 0.0136054 k( 43) = ( 0.4285714 0.6484433 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.6484433 0.1482001), wk = 0.0136054 k( 45) = ( 0.4285714 -0.2832529 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.2832529 0.1482001), wk = 0.0136054 k( 47) = ( 0.4285714 -0.1279702 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.1279702 0.1482001), wk = 0.0136054 k( 49) = ( 0.4285714 0.0273125 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.0273125 0.1482001), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1552827 0.1482001), wk = 0.0136054 k( 52) = ( 0.0000000 -0.3105654 0.1482001), wk = 0.0136054 k( 53) = ( 0.0000000 -0.4658481 0.1482001), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0608651 0.1482001), wk = 0.0136054 k( 55) = ( -0.1428571 -0.2161478 0.1482001), wk = 0.0136054 k( 56) = ( -0.1428571 -0.3714305 0.1482001), wk = 0.0136054 k( 57) = ( -0.1428571 -0.5267132 0.1482001), wk = 0.0136054 k( 58) = ( -0.1428571 0.4049831 0.1482001), wk = 0.0136054 k( 59) = ( -0.1428571 0.2497004 0.1482001), wk = 0.0136054 k( 60) = ( -0.1428571 0.0944176 0.1482001), wk = 0.0136054 k( 61) = ( -0.2857143 -0.1217301 0.1482001), wk = 0.0136054 k( 62) = ( -0.2857143 -0.2770128 0.1482001), wk = 0.0136054 k( 63) = ( -0.2857143 -0.4322955 0.1482001), wk = 0.0136054 k( 64) = ( -0.2857143 -0.5875783 0.1482001), wk = 0.0136054 k( 65) = ( -0.2857143 0.3441180 0.1482001), wk = 0.0136054 k( 66) = ( -0.2857143 0.1888353 0.1482001), wk = 0.0136054 k( 67) = ( -0.2857143 0.0335526 0.1482001), wk = 0.0136054 k( 68) = ( -0.4285714 -0.1825952 0.1482001), wk = 0.0136054 k( 69) = ( -0.4285714 -0.3378779 0.1482001), wk = 0.0136054 k( 70) = ( -0.4285714 -0.4931606 0.1482001), wk = 0.0136054 k( 71) = ( -0.4285714 -0.6484433 0.1482001), wk = 0.0136054 k( 72) = ( -0.4285714 0.2832529 0.1482001), wk = 0.0136054 k( 73) = ( -0.4285714 0.1279702 0.1482001), wk = 0.0136054 k( 74) = ( -0.4285714 -0.0273125 0.1482001), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 13) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 23) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 25) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 31) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 37) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 39) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 41) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 43) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 45) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 49) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0136054 k( 52) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0136054 k( 53) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 55) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 56) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 57) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 58) = ( -0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 59) = ( -0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 60) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 61) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 62) = ( -0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 63) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 64) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( -0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 66) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 67) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 68) = ( -0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 69) = ( -0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 70) = ( -0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( -0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 72) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 73) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 74) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0136054 Dense grid: 37383 G-vectors FFT dimensions: ( 36, 36, 75) Smooth grid: 34825 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 268, 36) NL pseudopotentials 0.28 Mb ( 134, 136) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1039) G-vector shells 0.00 Mb ( 530) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 268, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 27.99968, renormalised to 28.00000 Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 23.2 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 6.6 total cpu time spent up to now is 14.4 secs total energy = -133.53179062 Ry Harris-Foulkes estimate = -133.55580646 Ry estimated scf accuracy < 0.05023854 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -133.53765814 Ry Harris-Foulkes estimate = -133.53817389 Ry estimated scf accuracy < 0.00172686 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-06, avg # of iterations = 6.6 total cpu time spent up to now is 25.7 secs total energy = -133.53797529 Ry Harris-Foulkes estimate = -133.53809093 Ry estimated scf accuracy < 0.00023909 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-07, avg # of iterations = 2.2 total cpu time spent up to now is 30.1 secs total energy = -133.53803341 Ry Harris-Foulkes estimate = -133.53804145 Ry estimated scf accuracy < 0.00002372 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 34.5 secs total energy = -133.53803830 Ry Harris-Foulkes estimate = -133.53803825 Ry estimated scf accuracy < 0.00000057 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 39.0 secs total energy = -133.53803840 Ry Harris-Foulkes estimate = -133.53803845 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 43.1 secs total energy = -133.53803843 Ry Harris-Foulkes estimate = -133.53803844 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 1.5 total cpu time spent up to now is 46.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -10.5980 -10.5980 -10.1055 -10.1055 -8.6278 -8.6278 -7.6380 -7.6380 -1.6774 -1.6774 -0.3205 -0.3205 0.7843 0.7843 1.1136 1.1136 1.6239 1.6239 1.7845 1.7845 1.9823 1.9823 2.3039 2.3039 2.9675 2.9675 3.0400 3.0400 4.2581 4.2581 5.1735 5.1735 8.1825 8.2413 8.2414 8.4245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1482 ( 4350 PWs) bands (ev): -10.5040 -10.5040 -10.2683 -10.2683 -8.3531 -8.3531 -7.8702 -7.8702 -1.3903 -1.3903 -0.7536 -0.7536 1.0291 1.0291 1.2289 1.2289 1.5669 1.5669 1.7707 1.7707 2.0265 2.0265 2.1833 2.1833 2.9551 2.9551 2.9926 2.9926 4.3690 4.3690 4.8166 4.8166 8.5004 8.5004 8.6517 8.6518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1553-0.0000 ( 4345 PWs) bands (ev): -10.5340 -10.5340 -10.0814 -10.0814 -8.5769 -8.5769 -7.6897 -7.6897 -1.6633 -1.6633 -0.4909 -0.4909 0.4515 0.4515 0.8090 0.8090 1.4792 1.4792 1.6999 1.6999 1.9938 1.9938 2.4872 2.4872 2.8828 2.8828 3.0167 3.0167 4.2545 4.2545 5.0245 5.0245 8.5065 8.5065 8.6737 8.6737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1553 0.1482 ( 4347 PWs) bands (ev): -10.4459 -10.4459 -10.2278 -10.2278 -8.3313 -8.3313 -7.8969 -7.8969 -1.4254 -1.4254 -0.8788 -0.8788 0.6622 0.6622 0.9778 0.9778 1.5530 1.5530 1.7124 1.7124 1.8649 1.8649 2.2317 2.2317 2.8231 2.8231 2.9519 2.9519 4.5321 4.5321 4.9096 4.9096 8.6953 8.6953 8.8368 8.8368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3106-0.0000 ( 4350 PWs) bands (ev): -10.3679 -10.3679 -10.0391 -10.0391 -8.4402 -8.4402 -7.8359 -7.8359 -1.6693 -1.6693 -0.9741 -0.9741 0.1024 0.1024 0.4743 0.4743 1.2311 1.2311 1.4627 1.4627 1.8767 1.8767 2.2990 2.2990 2.6738 2.6738 2.8339 2.8339 4.6317 4.6317 4.9880 4.9880 8.7809 8.7809 8.8080 8.8080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3106 0.1482 ( 4348 PWs) bands (ev): -10.2995 -10.2995 -10.1383 -10.1383 -8.2762 -8.2762 -7.9776 -7.9776 -1.4982 -1.4982 -1.1103 -1.1103 -0.0144 -0.0144 0.4407 0.4407 1.3619 1.3619 1.4734 1.4734 1.8282 1.8282 2.2611 2.2611 2.6454 2.6454 2.9795 2.9795 4.6249 4.6249 4.9855 4.9855 8.9159 8.9159 8.9578 8.9578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4658-0.0000 ( 4353 PWs) bands (ev): -10.1754 -10.1754 -10.0528 -10.0528 -8.2522 -8.2522 -8.0404 -8.0404 -1.6689 -1.6689 -1.4544 -1.4544 0.0943 0.0943 0.2721 0.2721 1.1910 1.1910 1.3553 1.3553 1.6136 1.6136 1.8360 1.8360 2.5466 2.5466 2.6243 2.6243 5.0655 5.0655 5.1468 5.1468 8.4273 8.4273 8.4356 8.4356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4658 0.1482 ( 4362 PWs) bands (ev): -10.1465 -10.1465 -10.0853 -10.0853 -8.1991 -8.1991 -8.0933 -8.0933 -1.4951 -1.4951 -1.3208 -1.3208 -0.3532 -0.3532 -0.1102 -0.1102 1.2175 1.2175 1.2621 1.2621 1.9170 1.9170 2.1134 2.1134 2.7309 2.7309 3.0108 3.0108 4.6193 4.6193 4.8816 4.8816 8.6610 8.6610 8.6782 8.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0609-0.0000 ( 4345 PWs) bands (ev): -10.5340 -10.5340 -10.0814 -10.0814 -8.5769 -8.5769 -7.6897 -7.6897 -1.6633 -1.6633 -0.4909 -0.4909 0.4515 0.4515 0.8090 0.8090 1.4792 1.4792 1.6999 1.6999 1.9938 1.9938 2.4872 2.4872 2.8828 2.8828 3.0167 3.0167 4.2545 4.2545 5.0245 5.0245 8.5064 8.5065 8.6737 8.6738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0609 0.1482 ( 4347 PWs) bands (ev): -10.4459 -10.4459 -10.2278 -10.2278 -8.3313 -8.3313 -7.8969 -7.8969 -1.4254 -1.4254 -0.8788 -0.8788 0.6622 0.6622 0.9778 0.9778 1.5530 1.5530 1.7124 1.7124 1.8649 1.8649 2.2317 2.2317 2.8231 2.8231 2.9519 2.9519 4.5321 4.5321 4.9096 4.9096 8.6953 8.6953 8.8368 8.8368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2161-0.0000 ( 4371 PWs) bands (ev): -10.4113 -10.4113 -10.0618 -10.0618 -8.4785 -8.4785 -7.8285 -7.8285 -1.6801 -1.6801 -0.8882 -0.8882 0.2243 0.2243 0.6486 0.6486 1.3384 1.3384 1.4367 1.4367 1.9361 1.9361 2.3677 2.3677 2.7251 2.7251 2.9805 2.9805 4.6006 4.6006 5.0304 5.0304 9.0801 9.0801 9.3005 9.3005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2161 0.1482 ( 4357 PWs) bands (ev): -10.3394 -10.3394 -10.1685 -10.1685 -8.3014 -8.3014 -7.9807 -7.9807 -1.4959 -1.4959 -1.0767 -1.0767 0.1720 0.1720 0.6613 0.6613 1.3428 1.3428 1.4640 1.4640 1.9203 1.9203 2.3687 2.3687 2.7045 2.7045 3.0438 3.0438 4.6532 4.6532 5.0284 5.0284 9.0613 9.0613 9.2717 9.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3714-0.0000 ( 4370 PWs) bands (ev): -10.2218 -10.2218 -10.0529 -10.0529 -8.3025 -8.3025 -8.0058 -8.0058 -1.6771 -1.6771 -1.3246 -1.3246 0.1506 0.1506 0.4921 0.4921 1.0090 1.0090 1.2555 1.2555 1.6750 1.6750 1.9380 1.9380 2.3408 2.3408 2.8461 2.8461 5.0427 5.0427 5.1774 5.1774 9.1051 9.1051 9.3266 9.3267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3714 0.1482 ( 4356 PWs) bands (ev): -10.1832 -10.1832 -10.0991 -10.0991 -8.2262 -8.2262 -8.0783 -8.0783 -1.4982 -1.4982 -1.2541 -1.2541 -0.2016 -0.2016 0.1272 0.1272 0.9347 0.9347 1.1182 1.1182 2.0519 2.0519 2.2648 2.2648 2.6480 2.6480 3.0538 3.0538 4.6167 4.6167 4.9419 4.9419 9.1958 9.1958 9.4555 9.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5267-0.0000 ( 4378 PWs) bands (ev): -10.1184 -10.1184 -10.0553 -10.0553 -8.1854 -8.1854 -8.0797 -8.0797 -1.5832 -1.5832 -1.5244 -1.5244 0.0690 0.0690 0.2082 0.2082 0.9234 0.9234 1.1827 1.1827 1.5669 1.5669 1.7619 1.7619 2.2658 2.2658 2.7606 2.7606 5.0618 5.0618 5.0982 5.0982 8.8450 8.8450 9.0494 9.0494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5267 0.1482 ( 4370 PWs) bands (ev): -10.1028 -10.1028 -10.0712 -10.0712 -8.1603 -8.1603 -8.1074 -8.1074 -1.4316 -1.4316 -1.3572 -1.3572 -0.2942 -0.2942 -0.1925 -0.1925 0.8067 0.8067 0.9803 0.9803 1.8999 1.8999 2.1415 2.1415 2.7447 2.7447 2.9175 2.9175 4.6288 4.6288 4.8075 4.8075 8.8822 8.8822 9.2594 9.2594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4050 0.0000 ( 4354 PWs) bands (ev): -10.2678 -10.2678 -9.9886 -9.9886 -8.3512 -8.3512 -7.8511 -7.8511 -1.6193 -1.6193 -1.1152 -1.1152 -0.0187 -0.0187 0.1454 0.1454 0.8239 0.8239 1.2142 1.2142 1.6683 1.6683 2.0848 2.0848 2.5082 2.5082 2.7732 2.7732 4.6188 4.6188 4.8846 4.8846 8.9336 8.9336 9.0816 9.0816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4050 0.1482 ( 4366 PWs) bands (ev): -10.2081 -10.2081 -10.0705 -10.0705 -8.2170 -8.2170 -7.9691 -7.9691 -1.4724 -1.4724 -1.1544 -1.1544 -0.2325 -0.2325 0.0756 0.0756 0.9748 0.9748 1.1265 1.1265 1.6886 1.6886 2.1216 2.1216 2.5662 2.5662 2.8869 2.8869 4.5535 4.5535 4.8743 4.8743 8.9337 8.9337 9.2981 9.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2497 0.0000 ( 4363 PWs) bands (ev): -10.4361 -10.4361 -10.0146 -10.0146 -8.4926 -8.4926 -7.6833 -7.6833 -1.5983 -1.5983 -0.6092 -0.6092 0.2021 0.2021 0.4021 0.4021 0.9668 0.9668 1.3421 1.3421 1.8515 1.8515 2.2989 2.2989 2.6344 2.6344 2.8503 2.8503 4.2616 4.2616 4.9044 4.9044 8.7607 8.7607 9.3005 9.3005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2497 0.1482 ( 4364 PWs) bands (ev): -10.3528 -10.3528 -10.1488 -10.1488 -8.2689 -8.2689 -7.8717 -7.8717 -1.4008 -1.4008 -0.9341 -0.9341 0.3077 0.3077 0.4821 0.4821 1.2120 1.2120 1.3728 1.3728 1.6622 1.6622 2.1169 2.1169 2.5475 2.5475 2.8172 2.8172 4.4948 4.4948 4.8141 4.8141 9.1605 9.1607 9.3282 9.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0944 0.0000 ( 4345 PWs) bands (ev): -10.5414 -10.5414 -10.0642 -10.0642 -8.5788 -8.5788 -7.6299 -7.6299 -1.6325 -1.6325 -0.3828 -0.3828 0.6372 0.6372 0.8326 0.8326 1.3066 1.3066 1.3802 1.3802 1.9327 1.9327 2.2946 2.2946 2.7686 2.7686 2.9231 2.9231 4.2454 4.2454 5.0914 5.0914 8.3719 8.3719 8.7960 8.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0944 0.1482 ( 4357 PWs) bands (ev): -10.4497 -10.4497 -10.2207 -10.2207 -8.3155 -8.3155 -7.8519 -7.8519 -1.3707 -1.3707 -0.7856 -0.7856 0.8042 0.8042 0.9295 0.9295 1.3655 1.3655 1.4967 1.4967 1.8304 1.8304 2.1027 2.1027 2.7383 2.7383 2.9271 2.9271 4.3758 4.3758 4.7988 4.7988 8.7894 8.7894 9.0868 9.0869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1217-0.0000 ( 4350 PWs) bands (ev): -10.3679 -10.3679 -10.0391 -10.0391 -8.4402 -8.4402 -7.8359 -7.8359 -1.6693 -1.6693 -0.9741 -0.9741 0.1024 0.1024 0.4743 0.4743 1.2311 1.2311 1.4627 1.4627 1.8767 1.8767 2.2990 2.2990 2.6738 2.6738 2.8339 2.8339 4.6317 4.6317 4.9880 4.9880 8.7809 8.7809 8.8080 8.8080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1217 0.1482 ( 4348 PWs) bands (ev): -10.2995 -10.2995 -10.1383 -10.1383 -8.2762 -8.2762 -7.9776 -7.9776 -1.4982 -1.4982 -1.1103 -1.1103 -0.0144 -0.0144 0.4407 0.4407 1.3619 1.3619 1.4734 1.4734 1.8282 1.8282 2.2611 2.2611 2.6454 2.6454 2.9795 2.9795 4.6249 4.6249 4.9855 4.9855 8.9159 8.9160 8.9578 8.9578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2770-0.0000 ( 4370 PWs) bands (ev): -10.2218 -10.2218 -10.0529 -10.0529 -8.3025 -8.3025 -8.0058 -8.0058 -1.6771 -1.6771 -1.3246 -1.3246 0.1506 0.1506 0.4921 0.4921 1.0090 1.0090 1.2555 1.2555 1.6750 1.6750 1.9380 1.9380 2.3408 2.3408 2.8461 2.8461 5.0427 5.0427 5.1774 5.1774 9.1051 9.1051 9.3266 9.3266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2770 0.1482 ( 4356 PWs) bands (ev): -10.1832 -10.1832 -10.0991 -10.0991 -8.2262 -8.2262 -8.0783 -8.0783 -1.4982 -1.4982 -1.2541 -1.2541 -0.2016 -0.2016 0.1272 0.1272 0.9347 0.9347 1.1182 1.1182 2.0519 2.0519 2.2648 2.2648 2.6480 2.6480 3.0538 3.0538 4.6167 4.6167 4.9419 4.9419 9.1958 9.1958 9.4555 9.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4323-0.0000 ( 4377 PWs) bands (ev): -10.0933 -10.0933 -10.0574 -10.0574 -8.1540 -8.1540 -8.0958 -8.0958 -1.5273 -1.5273 -1.5041 -1.5041 -0.0167 -0.0167 0.3297 0.3297 0.7651 0.7651 0.9093 0.9093 1.5477 1.5477 1.7833 1.7833 2.0574 2.0574 2.8154 2.8154 5.0544 5.0544 5.0740 5.0740 9.5776 9.5776 10.0890 10.0890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4323 0.1482 ( 4379 PWs) bands (ev): -10.0841 -10.0841 -10.0661 -10.0661 -8.1410 -8.1410 -8.1120 -8.1120 -1.3901 -1.3901 -1.3429 -1.3429 -0.1673 -0.1673 -0.1035 -0.1035 0.4561 0.4561 0.6452 0.6452 1.9137 1.9137 2.1715 2.1715 2.7175 2.7175 2.8370 2.8370 4.6358 4.6358 4.7784 4.7784 9.6939 9.6939 10.1478 10.1480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5876-0.0000 ( 4374 PWs) bands (ev): -10.1849 -10.1849 -9.9487 -9.9487 -8.2761 -8.2761 -7.8617 -7.8617 -1.5287 -1.5287 -1.1711 -1.1711 -0.3001 -0.3001 0.0618 0.0618 0.6712 0.6712 0.7922 0.7922 1.3332 1.3332 1.9286 1.9286 2.3350 2.3350 2.7884 2.7884 4.5807 4.5807 4.7955 4.7955 9.2712 9.2712 9.4102 9.4102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5876 0.1482 ( 4377 PWs) bands (ev): -10.1331 -10.1331 -10.0162 -10.0162 -8.1661 -8.1661 -7.9602 -7.9602 -1.4074 -1.4074 -1.1637 -1.1637 -0.2811 -0.2811 -0.1522 -0.1522 0.4668 0.4668 0.7153 0.7153 1.6577 1.6577 1.9402 1.9402 2.5030 2.5030 2.7492 2.7492 4.5019 4.5019 4.7833 4.7833 9.4813 9.4813 9.6782 9.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3441 0.0000 ( 4371 PWs) bands (ev): -10.3076 -10.3076 -9.9289 -9.9289 -8.3826 -8.3826 -7.6750 -7.6750 -1.5006 -1.5006 -0.7362 -0.7362 -0.2971 -0.2971 0.0281 0.0281 0.7077 0.7077 0.8901 0.8901 1.4199 1.4199 1.9647 1.9647 2.4547 2.4547 2.7918 2.7918 4.1934 4.1934 4.7486 4.7486 8.5747 8.5747 9.4402 9.4402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3441 0.1482 ( 4375 PWs) bands (ev): -10.2311 -10.2311 -10.0467 -10.0467 -8.1878 -8.1878 -7.8395 -7.8395 -1.3491 -1.3491 -0.9776 -0.9776 -0.2109 -0.2109 -0.0373 -0.0373 0.7942 0.7942 1.0853 1.0853 1.4703 1.4703 1.9121 1.9121 2.2548 2.2548 2.6178 2.6178 4.3879 4.3879 4.6681 4.6681 8.9423 8.9423 9.3860 9.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1888-0.0000 ( 4377 PWs) bands (ev): -10.4084 -10.4084 -9.9683 -9.9683 -8.4647 -8.4647 -7.6119 -7.6119 -1.5277 -1.5277 -0.5189 -0.5189 0.0154 0.0154 0.2951 0.2951 0.9162 0.9162 1.0050 1.0050 1.6249 1.6249 1.9863 1.9863 2.3860 2.3860 2.8068 2.8068 4.1808 4.1808 4.9240 4.9240 8.4391 8.4392 9.1339 9.1339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1888 0.1482 ( 4372 PWs) bands (ev): -10.3223 -10.3223 -10.1099 -10.1099 -8.2283 -8.2283 -7.8104 -7.8104 -1.3219 -1.3219 -0.8499 -0.8499 0.1018 0.1018 0.2740 0.2740 1.0507 1.0507 1.2569 1.2569 1.4881 1.4881 1.9380 1.9380 2.3125 2.3125 2.7084 2.7084 4.2880 4.2880 4.6593 4.6593 8.8145 8.8145 9.4878 9.4878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0336-0.0000 ( 4363 PWs) bands (ev): -10.4361 -10.4361 -10.0146 -10.0146 -8.4926 -8.4926 -7.6833 -7.6833 -1.5983 -1.5983 -0.6092 -0.6092 0.2021 0.2021 0.4021 0.4021 0.9668 0.9668 1.3421 1.3421 1.8515 1.8515 2.2989 2.2989 2.6344 2.6344 2.8503 2.8503 4.2616 4.2616 4.9044 4.9044 8.7607 8.7607 9.3005 9.3005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0336 0.1482 ( 4364 PWs) bands (ev): -10.3528 -10.3528 -10.1488 -10.1488 -8.2689 -8.2689 -7.8717 -7.8717 -1.4008 -1.4008 -0.9341 -0.9341 0.3077 0.3077 0.4820 0.4820 1.2120 1.2120 1.3728 1.3728 1.6622 1.6622 2.1169 2.1169 2.5475 2.5475 2.8172 2.8172 4.4948 4.4948 4.8141 4.8141 9.1605 9.1605 9.3282 9.3282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1826-0.0000 ( 4353 PWs) bands (ev): -10.1754 -10.1754 -10.0528 -10.0528 -8.2522 -8.2522 -8.0404 -8.0404 -1.6689 -1.6689 -1.4544 -1.4544 0.0943 0.0943 0.2721 0.2721 1.1910 1.1910 1.3553 1.3553 1.6136 1.6136 1.8360 1.8360 2.5466 2.5466 2.6243 2.6243 5.0655 5.0655 5.1468 5.1468 8.4273 8.4273 8.4356 8.4356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1826 0.1482 ( 4362 PWs) bands (ev): -10.1465 -10.1465 -10.0853 -10.0853 -8.1991 -8.1991 -8.0933 -8.0933 -1.4951 -1.4951 -1.3208 -1.3208 -0.3532 -0.3532 -0.1102 -0.1102 1.2175 1.2175 1.2621 1.2621 1.9170 1.9170 2.1134 2.1134 2.7309 2.7309 3.0108 3.0108 4.6193 4.6193 4.8816 4.8816 8.6610 8.6610 8.6782 8.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3379-0.0000 ( 4378 PWs) bands (ev): -10.1184 -10.1184 -10.0553 -10.0553 -8.1854 -8.1854 -8.0797 -8.0797 -1.5832 -1.5832 -1.5244 -1.5244 0.0690 0.0690 0.2082 0.2082 0.9234 0.9234 1.1827 1.1827 1.5669 1.5669 1.7619 1.7619 2.2658 2.2658 2.7606 2.7606 5.0618 5.0618 5.0982 5.0982 8.8450 8.8450 9.0494 9.0494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3379 0.1482 ( 4370 PWs) bands (ev): -10.1028 -10.1028 -10.0712 -10.0712 -8.1603 -8.1603 -8.1074 -8.1074 -1.4316 -1.4316 -1.3572 -1.3572 -0.2942 -0.2942 -0.1925 -0.1925 0.8067 0.8067 0.9803 0.9803 1.8999 1.8999 2.1415 2.1415 2.7447 2.7447 2.9175 2.9175 4.6288 4.6288 4.8075 4.8075 8.8822 8.8822 9.2594 9.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4932-0.0000 ( 4374 PWs) bands (ev): -10.1849 -10.1849 -9.9487 -9.9487 -8.2761 -8.2761 -7.8617 -7.8617 -1.5287 -1.5287 -1.1711 -1.1711 -0.3001 -0.3001 0.0618 0.0618 0.6712 0.6712 0.7922 0.7922 1.3332 1.3332 1.9286 1.9286 2.3350 2.3350 2.7884 2.7884 4.5807 4.5807 4.7955 4.7955 9.2712 9.2712 9.4102 9.4102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4932 0.1482 ( 4377 PWs) bands (ev): -10.1331 -10.1331 -10.0162 -10.0162 -8.1661 -8.1661 -7.9602 -7.9602 -1.4074 -1.4074 -1.1637 -1.1637 -0.2811 -0.2811 -0.1522 -0.1522 0.4668 0.4668 0.7153 0.7153 1.6577 1.6577 1.9402 1.9402 2.5030 2.5030 2.7492 2.7492 4.5019 4.5019 4.7833 4.7833 9.4812 9.4813 9.6782 9.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6484-0.0000 ( 4372 PWs) bands (ev): -10.2478 -10.2478 -9.8899 -9.8899 -8.3317 -8.3317 -7.6712 -7.6712 -1.4375 -1.4375 -0.7822 -0.7822 -0.6235 -0.6235 -0.0196 -0.0196 0.5579 0.5579 0.8571 0.8571 1.0624 1.0624 1.8554 1.8554 2.4006 2.4006 2.7674 2.7674 4.1531 4.1531 4.6791 4.6791 8.3554 8.3554 9.0837 9.0841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6484 0.1482 ( 4372 PWs) bands (ev): -10.1747 -10.1747 -10.0000 -10.0000 -8.1504 -8.1504 -7.8247 -7.8247 -1.3089 -1.3089 -0.9869 -0.9869 -0.5070 -0.5070 -0.2085 -0.2085 0.6111 0.6111 1.0162 1.0162 1.4274 1.4274 1.7258 1.7258 2.2039 2.2039 2.4722 2.4722 4.3327 4.3327 4.6036 4.6036 8.8339 8.8339 9.2353 9.2353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2833 0.0000 ( 4366 PWs) bands (ev): -10.2951 -10.2951 -9.8883 -9.8883 -8.3687 -8.3687 -7.5977 -7.5977 -1.4274 -1.4274 -0.6378 -0.6378 -0.6053 -0.6053 0.0089 0.0089 0.7579 0.7579 0.8924 0.8924 1.1778 1.1778 1.6507 1.6507 2.2595 2.2595 2.7418 2.7418 4.1070 4.1070 4.7997 4.7997 8.1205 8.1205 8.8570 8.8570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2833 0.1482 ( 4388 PWs) bands (ev): -10.2142 -10.2142 -10.0170 -10.0170 -8.1554 -8.1554 -7.7766 -7.7766 -1.2672 -1.2672 -0.8889 -0.8889 -0.5003 -0.5003 -0.1949 -0.1949 0.8795 0.8795 1.1831 1.1831 1.3268 1.3268 1.7162 1.7162 2.0408 2.0408 2.4580 2.4580 4.1787 4.1787 4.5223 4.5223 8.5689 8.5689 9.2403 9.2403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1280-0.0000 ( 4371 PWs) bands (ev): -10.3076 -10.3076 -9.9289 -9.9289 -8.3826 -8.3826 -7.6750 -7.6750 -1.5006 -1.5006 -0.7362 -0.7362 -0.2971 -0.2971 0.0281 0.0281 0.7077 0.7077 0.8901 0.8901 1.4199 1.4199 1.9647 1.9647 2.4547 2.4547 2.7918 2.7918 4.1934 4.1934 4.7486 4.7486 8.5747 8.5748 9.4402 9.4403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1280 0.1482 ( 4375 PWs) bands (ev): -10.2311 -10.2311 -10.0467 -10.0467 -8.1878 -8.1878 -7.8395 -7.8395 -1.3491 -1.3491 -0.9776 -0.9776 -0.2109 -0.2109 -0.0373 -0.0373 0.7942 0.7942 1.0853 1.0853 1.4703 1.4703 1.9121 1.9121 2.2548 2.2548 2.6178 2.6178 4.3879 4.3879 4.6681 4.6681 8.9423 8.9423 9.3860 9.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0273-0.0000 ( 4354 PWs) bands (ev): -10.2678 -10.2678 -9.9886 -9.9886 -8.3512 -8.3512 -7.8511 -7.8511 -1.6193 -1.6193 -1.1152 -1.1152 -0.0187 -0.0187 0.1454 0.1454 0.8239 0.8239 1.2142 1.2142 1.6683 1.6683 2.0848 2.0848 2.5082 2.5082 2.7732 2.7732 4.6188 4.6188 4.8846 4.8846 8.9336 8.9336 9.0816 9.0816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0273 0.1482 ( 4366 PWs) bands (ev): -10.2081 -10.2081 -10.0705 -10.0705 -8.2170 -8.2170 -7.9691 -7.9691 -1.4724 -1.4724 -1.1544 -1.1544 -0.2325 -0.2325 0.0756 0.0756 0.9748 0.9748 1.1265 1.1265 1.6886 1.6886 2.1216 2.1216 2.5662 2.5662 2.8869 2.8869 4.5535 4.5535 4.8743 4.8743 8.9337 8.9337 9.2981 9.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1553 0.1482 ( 4347 PWs) bands (ev): -10.4459 -10.4459 -10.2278 -10.2278 -8.3313 -8.3313 -7.8969 -7.8969 -1.4255 -1.4255 -0.8788 -0.8788 0.6622 0.6622 0.9778 0.9778 1.5530 1.5530 1.7124 1.7124 1.8649 1.8649 2.2317 2.2317 2.8231 2.8231 2.9519 2.9519 4.5321 4.5321 4.9096 4.9096 8.6953 8.6953 8.8368 8.8368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3106 0.1482 ( 4348 PWs) bands (ev): -10.2995 -10.2995 -10.1383 -10.1383 -8.2762 -8.2762 -7.9776 -7.9776 -1.4982 -1.4982 -1.1103 -1.1103 -0.0144 -0.0144 0.4407 0.4407 1.3619 1.3619 1.4734 1.4734 1.8282 1.8282 2.2611 2.2611 2.6454 2.6454 2.9795 2.9795 4.6249 4.6249 4.9855 4.9855 8.9159 8.9160 8.9578 8.9578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4658 0.1482 ( 4362 PWs) bands (ev): -10.1465 -10.1465 -10.0853 -10.0853 -8.1991 -8.1991 -8.0933 -8.0933 -1.4951 -1.4951 -1.3208 -1.3208 -0.3532 -0.3532 -0.1101 -0.1101 1.2175 1.2175 1.2621 1.2621 1.9170 1.9170 2.1133 2.1133 2.7309 2.7309 3.0108 3.0108 4.6193 4.6193 4.8816 4.8816 8.6610 8.6610 8.6782 8.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0609 0.1482 ( 4347 PWs) bands (ev): -10.4459 -10.4459 -10.2278 -10.2278 -8.3313 -8.3313 -7.8969 -7.8969 -1.4255 -1.4255 -0.8788 -0.8788 0.6622 0.6622 0.9778 0.9778 1.5530 1.5530 1.7124 1.7124 1.8649 1.8649 2.2317 2.2317 2.8231 2.8231 2.9519 2.9519 4.5321 4.5321 4.9096 4.9096 8.6953 8.6953 8.8368 8.8369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2161 0.1482 ( 4357 PWs) bands (ev): -10.3394 -10.3394 -10.1685 -10.1685 -8.3014 -8.3014 -7.9807 -7.9807 -1.4959 -1.4959 -1.0767 -1.0767 0.1720 0.1720 0.6613 0.6613 1.3427 1.3427 1.4640 1.4640 1.9203 1.9203 2.3687 2.3687 2.7045 2.7045 3.0437 3.0437 4.6532 4.6532 5.0284 5.0284 9.0613 9.0613 9.2717 9.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3714 0.1482 ( 4356 PWs) bands (ev): -10.1832 -10.1832 -10.0991 -10.0991 -8.2262 -8.2262 -8.0783 -8.0783 -1.4982 -1.4982 -1.2540 -1.2540 -0.2016 -0.2016 0.1272 0.1272 0.9347 0.9347 1.1182 1.1182 2.0519 2.0519 2.2648 2.2648 2.6480 2.6480 3.0537 3.0537 4.6168 4.6168 4.9419 4.9419 9.1958 9.1958 9.4555 9.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5267 0.1482 ( 4370 PWs) bands (ev): -10.1028 -10.1028 -10.0712 -10.0712 -8.1603 -8.1603 -8.1074 -8.1074 -1.4316 -1.4316 -1.3572 -1.3572 -0.2942 -0.2942 -0.1925 -0.1925 0.8067 0.8067 0.9803 0.9803 1.8999 1.8999 2.1415 2.1415 2.7447 2.7447 2.9175 2.9175 4.6288 4.6288 4.8075 4.8075 8.8822 8.8822 9.2595 9.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4050 0.1482 ( 4366 PWs) bands (ev): -10.2081 -10.2081 -10.0705 -10.0705 -8.2170 -8.2170 -7.9691 -7.9691 -1.4724 -1.4724 -1.1544 -1.1544 -0.2325 -0.2325 0.0756 0.0756 0.9748 0.9748 1.1265 1.1265 1.6886 1.6886 2.1216 2.1216 2.5662 2.5662 2.8869 2.8869 4.5535 4.5535 4.8743 4.8743 8.9337 8.9337 9.2981 9.2982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2497 0.1482 ( 4364 PWs) bands (ev): -10.3528 -10.3528 -10.1488 -10.1488 -8.2689 -8.2689 -7.8717 -7.8717 -1.4008 -1.4008 -0.9341 -0.9341 0.3077 0.3077 0.4820 0.4820 1.2120 1.2120 1.3728 1.3728 1.6622 1.6622 2.1169 2.1169 2.5475 2.5475 2.8172 2.8172 4.4948 4.4948 4.8141 4.8141 9.1605 9.1606 9.3282 9.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0944 0.1482 ( 4357 PWs) bands (ev): -10.4497 -10.4497 -10.2207 -10.2207 -8.3155 -8.3155 -7.8519 -7.8519 -1.3707 -1.3707 -0.7856 -0.7856 0.8042 0.8042 0.9295 0.9295 1.3655 1.3655 1.4967 1.4967 1.8304 1.8304 2.1027 2.1027 2.7383 2.7383 2.9271 2.9271 4.3758 4.3758 4.7988 4.7988 8.7894 8.7894 9.0868 9.0869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1217 0.1482 ( 4348 PWs) bands (ev): -10.2995 -10.2995 -10.1383 -10.1383 -8.2762 -8.2762 -7.9776 -7.9776 -1.4982 -1.4982 -1.1103 -1.1103 -0.0144 -0.0144 0.4407 0.4407 1.3619 1.3619 1.4734 1.4734 1.8282 1.8282 2.2611 2.2611 2.6454 2.6454 2.9795 2.9795 4.6249 4.6249 4.9855 4.9855 8.9159 8.9159 8.9578 8.9578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.2770 0.1482 ( 4356 PWs) bands (ev): -10.1832 -10.1832 -10.0991 -10.0991 -8.2262 -8.2262 -8.0783 -8.0783 -1.4982 -1.4982 -1.2540 -1.2540 -0.2016 -0.2016 0.1272 0.1272 0.9347 0.9347 1.1182 1.1182 2.0519 2.0519 2.2648 2.2648 2.6480 2.6480 3.0537 3.0537 4.6168 4.6168 4.9419 4.9419 9.1958 9.1958 9.4555 9.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4323 0.1482 ( 4379 PWs) bands (ev): -10.0841 -10.0841 -10.0661 -10.0661 -8.1410 -8.1410 -8.1120 -8.1120 -1.3901 -1.3901 -1.3429 -1.3429 -0.1673 -0.1673 -0.1035 -0.1035 0.4561 0.4561 0.6452 0.6452 1.9137 1.9137 2.1715 2.1715 2.7175 2.7175 2.8370 2.8370 4.6358 4.6358 4.7784 4.7784 9.6939 9.6939 10.1479 10.1480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5876 0.1482 ( 4377 PWs) bands (ev): -10.1331 -10.1331 -10.0162 -10.0162 -8.1661 -8.1661 -7.9602 -7.9602 -1.4074 -1.4074 -1.1637 -1.1637 -0.2811 -0.2811 -0.1522 -0.1522 0.4669 0.4669 0.7153 0.7153 1.6577 1.6577 1.9402 1.9402 2.5030 2.5030 2.7493 2.7493 4.5019 4.5019 4.7833 4.7833 9.4813 9.4813 9.6782 9.6783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3441 0.1482 ( 4375 PWs) bands (ev): -10.2311 -10.2311 -10.0467 -10.0467 -8.1878 -8.1878 -7.8395 -7.8395 -1.3491 -1.3491 -0.9776 -0.9776 -0.2109 -0.2109 -0.0373 -0.0373 0.7942 0.7942 1.0853 1.0853 1.4703 1.4703 1.9121 1.9121 2.2548 2.2548 2.6178 2.6178 4.3879 4.3879 4.6681 4.6681 8.9423 8.9423 9.3860 9.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1888 0.1482 ( 4372 PWs) bands (ev): -10.3223 -10.3223 -10.1099 -10.1099 -8.2283 -8.2283 -7.8104 -7.8104 -1.3219 -1.3219 -0.8499 -0.8499 0.1018 0.1018 0.2740 0.2740 1.0507 1.0507 1.2569 1.2569 1.4881 1.4881 1.9380 1.9380 2.3125 2.3125 2.7084 2.7084 4.2880 4.2880 4.6593 4.6593 8.8145 8.8145 9.4878 9.4878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0336 0.1482 ( 4364 PWs) bands (ev): -10.3528 -10.3528 -10.1488 -10.1488 -8.2689 -8.2689 -7.8717 -7.8717 -1.4008 -1.4008 -0.9341 -0.9341 0.3077 0.3077 0.4821 0.4821 1.2120 1.2120 1.3728 1.3728 1.6622 1.6622 2.1169 2.1169 2.5475 2.5475 2.8172 2.8172 4.4948 4.4948 4.8141 4.8141 9.1605 9.1605 9.3282 9.3282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.1826 0.1482 ( 4362 PWs) bands (ev): -10.1465 -10.1465 -10.0853 -10.0853 -8.1991 -8.1991 -8.0933 -8.0933 -1.4951 -1.4951 -1.3208 -1.3208 -0.3532 -0.3532 -0.1101 -0.1101 1.2175 1.2175 1.2621 1.2621 1.9170 1.9170 2.1133 2.1133 2.7309 2.7309 3.0108 3.0108 4.6193 4.6193 4.8816 4.8816 8.6610 8.6610 8.6782 8.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.3379 0.1482 ( 4370 PWs) bands (ev): -10.1028 -10.1028 -10.0712 -10.0712 -8.1603 -8.1603 -8.1074 -8.1074 -1.4316 -1.4316 -1.3572 -1.3572 -0.2942 -0.2942 -0.1925 -0.1925 0.8067 0.8067 0.9803 0.9803 1.8999 1.8999 2.1415 2.1415 2.7447 2.7447 2.9175 2.9175 4.6288 4.6288 4.8075 4.8075 8.8821 8.8822 9.2594 9.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4932 0.1482 ( 4377 PWs) bands (ev): -10.1331 -10.1331 -10.0162 -10.0162 -8.1661 -8.1661 -7.9602 -7.9602 -1.4074 -1.4074 -1.1637 -1.1637 -0.2811 -0.2811 -0.1522 -0.1522 0.4669 0.4669 0.7153 0.7153 1.6577 1.6577 1.9402 1.9402 2.5030 2.5030 2.7493 2.7493 4.5019 4.5019 4.7833 4.7833 9.4813 9.4813 9.6782 9.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6484 0.1482 ( 4372 PWs) bands (ev): -10.1747 -10.1747 -10.0000 -10.0000 -8.1504 -8.1504 -7.8247 -7.8247 -1.3089 -1.3089 -0.9869 -0.9869 -0.5070 -0.5070 -0.2085 -0.2085 0.6111 0.6111 1.0162 1.0162 1.4274 1.4274 1.7258 1.7258 2.2039 2.2039 2.4722 2.4722 4.3327 4.3327 4.6036 4.6036 8.8339 8.8339 9.2353 9.2353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2833 0.1482 ( 4388 PWs) bands (ev): -10.2142 -10.2142 -10.0170 -10.0170 -8.1554 -8.1554 -7.7766 -7.7766 -1.2672 -1.2672 -0.8889 -0.8889 -0.5003 -0.5003 -0.1949 -0.1949 0.8795 0.8795 1.1831 1.1831 1.3268 1.3268 1.7162 1.7162 2.0408 2.0408 2.4580 2.4580 4.1787 4.1787 4.5223 4.5223 8.5689 8.5689 9.2403 9.2403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1280 0.1482 ( 4375 PWs) bands (ev): -10.2311 -10.2311 -10.0467 -10.0467 -8.1878 -8.1878 -7.8395 -7.8395 -1.3491 -1.3491 -0.9776 -0.9776 -0.2109 -0.2109 -0.0373 -0.0373 0.7942 0.7942 1.0853 1.0853 1.4703 1.4703 1.9121 1.9121 2.2548 2.2548 2.6178 2.6178 4.3879 4.3879 4.6681 4.6681 8.9423 8.9423 9.3860 9.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0273 0.1482 ( 4366 PWs) bands (ev): -10.2081 -10.2081 -10.0705 -10.0705 -8.2170 -8.2170 -7.9691 -7.9691 -1.4724 -1.4724 -1.1544 -1.1544 -0.2325 -0.2325 0.0756 0.0756 0.9748 0.9748 1.1265 1.1265 1.6886 1.6886 2.1216 2.1216 2.5662 2.5662 2.8869 2.8869 4.5535 4.5535 4.8743 4.8743 8.9337 8.9337 9.2981 9.2981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6751 ev ! total energy = -133.53803844 Ry Harris-Foulkes estimate = -133.53803844 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 2.07586277 Ry hartree contribution = 10.48534036 Ry xc contribution = -62.98450983 Ry ewald contribution = -83.11473174 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file I.save init_run : 1.17s CPU 1.22s WALL ( 1 calls) electrons : 42.96s CPU 44.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.07s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 36.05s CPU 36.87s WALL ( 9 calls) sum_band : 6.48s CPU 6.54s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.43s CPU 0.43s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 1406 calls) cegterg : 32.93s CPU 33.42s WALL ( 666 calls) Called by sum_band: sum_band:bec : 2.87s CPU 2.66s WALL ( 666 calls) addusdens : 0.13s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 18.30s CPU 19.02s WALL ( 3093 calls) s_psi : 1.67s CPU 1.63s WALL ( 3093 calls) g_psi : 0.07s CPU 0.06s WALL ( 2353 calls) cdiaghg : 10.33s CPU 10.27s WALL ( 2945 calls) cegterg:over : 0.93s CPU 0.96s WALL ( 2353 calls) cegterg:upda : 0.90s CPU 0.94s WALL ( 2353 calls) cegterg:last : 0.29s CPU 0.33s WALL ( 666 calls) cdiaghg:chol : 0.58s CPU 0.61s WALL ( 2945 calls) cdiaghg:inve : 0.22s CPU 0.25s WALL ( 2945 calls) cdiaghg:para : 0.61s CPU 0.63s WALL ( 5890 calls) Called by h_psi: h_psi:vloc : 14.45s CPU 15.10s WALL ( 3093 calls) h_psi:vnl : 3.78s CPU 3.85s WALL ( 3093 calls) add_vuspsi : 1.90s CPU 1.94s WALL ( 3093 calls) General routines calbec : 2.40s CPU 2.45s WALL ( 3759 calls) fft : 0.05s CPU 0.05s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 15.86s CPU 16.80s WALL ( 305460 calls) interpolate : 0.03s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 8.83s CPU 9.37s WALL ( 305805 calls) PWSCF : 47.41s CPU 51.56s WALL This run was terminated on: 11:18:49 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=