Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 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 72 48 13 1938 1044 161 Max 73 49 14 1940 1062 166 Sum 2593 1733 497 69801 37941 5897 bravais-lattice index = 14 lattice parameter (alat) = 10.0095 a.u. unit-cell volume = 708.3851 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.009501 celldm(2)= 1.000000 celldm(3)= 0.706370 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.706370 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.415689 ) 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Re 15.00 186.20700 Re( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2022413), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4044825), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6067238), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2022413), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4044825), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6067238), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2022413), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4044825), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6067238), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2022413), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4044825), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6067238), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2022413), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4044825), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6067238), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2022413), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4044825), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6067238), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 69801 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 37941 G-vectors FFT dimensions: ( 48, 48, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 268, 80) NL pseudopotentials 0.31 Mb ( 134, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1940) G-vector shells 0.01 Mb ( 910) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 268, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.37 Mb ( 152, 2, 80) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.99937, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 33.0 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 6.2 secs total energy = -549.18921114 Ry Harris-Foulkes estimate = -552.20864429 Ry estimated scf accuracy < 3.79955089 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.5 secs total energy = -548.46042191 Ry Harris-Foulkes estimate = -554.51648122 Ry estimated scf accuracy < 16.69935908 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.7 secs total energy = -551.38702311 Ry Harris-Foulkes estimate = -551.43538777 Ry estimated scf accuracy < 0.15145108 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 4.0 total cpu time spent up to now is 20.0 secs total energy = -551.45581536 Ry Harris-Foulkes estimate = -551.48623275 Ry estimated scf accuracy < 0.06448281 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-05, avg # of iterations = 3.8 total cpu time spent up to now is 23.6 secs total energy = -551.47249745 Ry Harris-Foulkes estimate = -551.47421130 Ry estimated scf accuracy < 0.00554640 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-06, avg # of iterations = 3.9 total cpu time spent up to now is 27.6 secs total energy = -551.47404156 Ry Harris-Foulkes estimate = -551.47414270 Ry estimated scf accuracy < 0.00130661 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 3.4 total cpu time spent up to now is 31.1 secs total energy = -551.47402843 Ry Harris-Foulkes estimate = -551.47415919 Ry estimated scf accuracy < 0.00079433 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.4 total cpu time spent up to now is 33.9 secs total energy = -551.47397531 Ry Harris-Foulkes estimate = -551.47405532 Ry estimated scf accuracy < 0.00035591 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 3.6 total cpu time spent up to now is 37.4 secs total energy = -551.47399913 Ry Harris-Foulkes estimate = -551.47401322 Ry estimated scf accuracy < 0.00005693 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-08, avg # of iterations = 4.2 total cpu time spent up to now is 41.4 secs total energy = -551.47401034 Ry Harris-Foulkes estimate = -551.47401163 Ry estimated scf accuracy < 0.00000595 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 3.5 total cpu time spent up to now is 45.3 secs total energy = -551.47401128 Ry Harris-Foulkes estimate = -551.47401166 Ry estimated scf accuracy < 0.00000166 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 2.2 total cpu time spent up to now is 48.4 secs total energy = -551.47401126 Ry Harris-Foulkes estimate = -551.47401141 Ry estimated scf accuracy < 0.00000089 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.4 total cpu time spent up to now is 51.5 secs total energy = -551.47401118 Ry Harris-Foulkes estimate = -551.47401132 Ry estimated scf accuracy < 0.00000045 Ry iteration # 14 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 3.6 total cpu time spent up to now is 55.0 secs total energy = -551.47401123 Ry Harris-Foulkes estimate = -551.47401124 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 3.8 total cpu time spent up to now is 59.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4741 PWs) bands (ev): -73.9736 -73.9736 -73.9728 -73.9728 -43.8807 -43.8807 -43.8700 -43.8700 -33.0251 -33.0251 -32.9802 -32.9802 -32.9592 -32.9592 -32.9460 -32.9460 -12.0981 -12.0981 -11.5048 -11.5048 -11.2386 -11.2386 -11.1956 -11.1956 -10.1287 -10.1287 -9.7534 -9.7534 -1.0743 -1.0743 -0.6588 -0.6588 0.7778 0.7778 2.5563 2.5563 2.7002 2.7002 2.8374 2.8374 3.5545 3.5545 3.5549 3.5549 4.0656 4.0656 4.6112 4.6112 4.6525 4.6525 5.3960 5.3960 5.4192 5.4192 5.4382 5.4382 5.4411 5.4411 5.5742 5.5742 5.5847 5.5847 6.1253 6.1253 6.1414 6.1414 6.6326 6.6326 6.7703 6.7703 9.9691 9.9691 10.2647 10.2647 11.0975 11.0975 11.4364 11.4364 11.7446 11.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2022 ( 4777 PWs) bands (ev): -73.9737 -73.9737 -73.9728 -73.9728 -43.8818 -43.8818 -43.8711 -43.8711 -33.0243 -33.0243 -32.9908 -32.9908 -32.9699 -32.9699 -32.9453 -32.9453 -11.9914 -11.9914 -11.2683 -11.2683 -11.1912 -11.1912 -11.0998 -11.0998 -10.1119 -10.1119 -9.7462 -9.7462 -1.0718 -1.0718 -0.6619 -0.6619 0.7953 0.7953 2.0890 2.0890 2.1716 2.1716 2.2242 2.2242 2.9521 2.9521 3.1612 3.1612 3.4668 3.4668 4.4573 4.4573 4.6683 4.6683 4.9289 4.9289 5.2661 5.2661 5.3268 5.3268 5.3758 5.3758 5.4798 5.4798 5.5587 5.5587 6.3305 6.3305 6.6355 6.6355 7.3572 7.3572 7.7102 7.7102 10.1163 10.1163 10.3981 10.3981 11.1139 11.1139 11.7534 11.7534 12.5027 12.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4045 ( 4752 PWs) bands (ev): -73.9734 -73.9734 -73.9726 -73.9726 -43.8840 -43.8840 -43.8734 -43.8734 -33.0223 -33.0223 -33.0139 -33.0139 -32.9932 -32.9932 -32.9437 -32.9437 -11.8337 -11.8337 -11.1809 -11.1809 -10.6979 -10.6979 -10.6390 -10.6390 -10.0417 -10.0417 -9.7299 -9.7299 -1.0661 -1.0661 -0.6962 -0.6962 0.5890 0.5890 0.8325 0.8325 0.8799 0.8799 1.3305 1.3305 1.4222 1.4222 2.8238 2.8238 3.1149 3.1149 3.6514 3.6514 4.1338 4.1338 4.3967 4.3967 5.2420 5.2420 5.4843 5.4843 5.5653 5.5653 6.1656 6.1656 6.1988 6.1988 6.3735 6.3735 6.6426 6.6426 8.8512 8.8512 9.1747 9.1747 10.5715 10.5715 10.7774 10.7774 11.2122 11.2122 11.7866 11.7866 13.9307 13.9307 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 0.6067 ( 4764 PWs) bands (ev): -73.9734 -73.9734 -73.9724 -73.9724 -43.8859 -43.8859 -43.8754 -43.8754 -33.0323 -33.0323 -33.0208 -33.0208 -33.0120 -33.0120 -32.9423 -32.9423 -11.7623 -11.7623 -11.1727 -11.1727 -10.3122 -10.3122 -10.1180 -10.1180 -9.8090 -9.8090 -9.7167 -9.7167 -1.0619 -1.0619 -0.9855 -0.9855 -0.7800 -0.7800 -0.2965 -0.2965 0.8364 0.8364 0.8599 0.8599 0.9953 0.9953 2.6216 2.6216 2.7680 2.7680 3.3395 3.3395 4.0099 4.0099 4.1548 4.1548 5.1376 5.1376 5.4927 5.4927 5.5726 5.5726 6.3937 6.3937 6.6092 6.6092 6.6268 6.6268 6.6496 6.6496 9.8617 9.8617 10.1704 10.1704 10.9938 10.9938 11.1190 11.1190 11.5091 11.5091 11.8818 11.8818 14.6968 14.6968 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 0.2000-0.0000 ( 4755 PWs) bands (ev): -73.9737 -73.9737 -73.9728 -73.9728 -43.8796 -43.8796 -43.8711 -43.8711 -33.0175 -33.0175 -32.9783 -32.9783 -32.9613 -32.9613 -32.9539 -32.9539 -11.9946 -11.9946 -11.5246 -11.5246 -11.1947 -11.1947 -11.0963 -11.0963 -10.2824 -10.2824 -9.9552 -9.9552 -0.6971 -0.6971 -0.2500 -0.2500 1.0107 1.0107 2.2995 2.2995 2.7839 2.7839 2.9398 2.9398 3.1616 3.1616 3.4081 3.4081 4.1060 4.1060 4.3712 4.3712 4.6419 4.6419 4.6828 4.6828 4.7552 4.7552 5.0685 5.0685 5.1704 5.1704 5.2569 5.2569 5.4903 5.4903 6.4773 6.4773 6.8804 6.8804 7.1045 7.1045 7.5939 7.5939 9.6938 9.6938 9.9870 9.9870 11.0186 11.0186 11.7305 11.7305 12.3575 12.3575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2022 ( 4758 PWs) bands (ev): -73.9736 -73.9736 -73.9728 -73.9728 -43.8807 -43.8807 -43.8721 -43.8721 -33.0168 -33.0168 -32.9887 -32.9887 -32.9719 -32.9719 -32.9530 -32.9530 -11.8723 -11.8723 -11.2890 -11.2890 -11.1016 -11.1016 -11.0609 -11.0609 -10.2660 -10.2660 -9.9481 -9.9481 -0.6937 -0.6937 -0.2547 -0.2547 1.0270 1.0270 2.0499 2.0499 2.1691 2.1691 2.3203 2.3203 2.8975 2.8975 2.9992 2.9992 3.0967 3.0967 3.9490 3.9490 4.0999 4.0999 4.4634 4.4634 5.2166 5.2166 5.2830 5.2830 5.3400 5.3400 5.3834 5.3834 5.5561 5.5561 6.4814 6.4814 7.3243 7.3243 7.6335 7.6335 8.0281 8.0281 9.8443 9.8443 10.1331 10.1331 11.0401 11.0401 12.3581 12.3581 12.8422 12.8422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4045 ( 4742 PWs) bands (ev): -73.9733 -73.9733 -73.9727 -73.9727 -43.8830 -43.8830 -43.8744 -43.8744 -33.0149 -33.0149 -33.0119 -33.0119 -32.9952 -32.9952 -32.9512 -32.9512 -11.6948 -11.6948 -11.0839 -11.0839 -10.7285 -10.7285 -10.6253 -10.6253 -10.1901 -10.1901 -9.9312 -9.9312 -0.6860 -0.6860 -0.3142 -0.3142 0.5872 0.5872 0.8885 0.8885 1.0653 1.0653 1.4420 1.4420 1.5460 1.5460 2.4826 2.4826 2.7665 2.7665 3.1767 3.1767 3.5837 3.5837 4.4438 4.4438 4.8570 4.8570 5.4085 5.4085 5.5089 5.5089 6.1177 6.1177 6.1552 6.1552 6.4917 6.4917 7.4253 7.4253 8.9470 8.9470 9.2975 9.2975 10.3328 10.3328 10.5643 10.5643 11.1511 11.1511 12.3668 12.3668 14.3893 14.3893 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 0.2000 0.6067 ( 4752 PWs) bands (ev): -73.9732 -73.9732 -73.9725 -73.9725 -43.8849 -43.8849 -43.8763 -43.8763 -33.0304 -33.0304 -33.0139 -33.0139 -33.0135 -33.0135 -32.9498 -32.9498 -11.6200 -11.6200 -11.0750 -11.0750 -10.4038 -10.4038 -10.1061 -10.1061 -9.9433 -9.9433 -9.8752 -9.8752 -0.8751 -0.8751 -0.7784 -0.7784 -0.6688 -0.6688 0.0030 0.0030 0.9622 0.9622 1.0144 1.0144 1.1579 1.1579 2.2595 2.2595 2.4315 2.4315 2.8966 2.8966 3.4866 3.4866 4.4495 4.4495 4.6394 4.6394 5.4128 5.4128 5.4360 5.4360 6.4667 6.4667 6.5027 6.5027 6.5615 6.5615 7.4501 7.4501 9.9262 9.9262 10.2710 10.2710 10.8142 10.8142 10.9434 10.9434 11.4922 11.4922 12.3755 12.3755 15.2028 15.2028 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 0.4000-0.0000 ( 4744 PWs) bands (ev): -73.9734 -73.9734 -73.9731 -73.9731 -43.8770 -43.8770 -43.8737 -43.8737 -32.9980 -32.9980 -32.9736 -32.9736 -32.9731 -32.9731 -32.9666 -32.9666 -11.7669 -11.7669 -11.5976 -11.5976 -11.0190 -11.0190 -10.8130 -10.8130 -10.6558 -10.6558 -10.3935 -10.3935 0.2758 0.2758 0.7925 0.7925 1.4510 1.4510 1.7227 1.7227 2.0678 2.0678 2.9131 2.9131 2.9544 2.9544 3.1767 3.1767 3.3091 3.3091 3.9366 3.9366 4.2505 4.2505 4.5586 4.5586 4.7283 4.7283 4.7756 4.7756 4.8680 4.8680 4.9641 4.9641 5.7095 5.7095 6.0981 6.0981 7.9341 7.9341 8.2346 8.2346 8.9045 8.9045 8.9461 8.9461 9.2486 9.2486 10.1327 10.1327 12.2779 12.2779 12.7255 12.7255 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 0.8042 0.8042 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 0.4000 0.2022 ( 4738 PWs) bands (ev): -73.9732 -73.9732 -73.9730 -73.9730 -43.8780 -43.8780 -43.8747 -43.8747 -32.9973 -32.9973 -32.9835 -32.9835 -32.9770 -32.9770 -32.9728 -32.9728 -11.5906 -11.5906 -11.3720 -11.3720 -10.9536 -10.9536 -10.8017 -10.8017 -10.6339 -10.6339 -10.3850 -10.3850 0.2785 0.2785 0.7813 0.7813 1.4121 1.4121 1.7301 1.7301 2.0435 2.0435 2.3325 2.3325 2.5078 2.5078 2.6590 2.6590 2.9338 2.9338 3.1485 3.1485 3.2428 3.2428 3.5185 3.5185 5.3176 5.3176 5.3379 5.3379 5.3785 5.3785 5.3881 5.3881 5.7657 5.7657 6.1109 6.1109 8.2312 8.2312 8.5379 8.5379 8.9995 8.9995 9.1228 9.1228 9.4454 9.4454 10.1694 10.1694 13.4680 13.4680 13.9746 13.9746 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 0.8407 0.8407 0.0000 0.0000 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 0.4000 0.4045 ( 4741 PWs) bands (ev): -73.9731 -73.9731 -73.9729 -73.9729 -43.8803 -43.8803 -43.8770 -43.8770 -33.0068 -33.0068 -33.0004 -33.0004 -32.9954 -32.9954 -32.9710 -32.9710 -11.3215 -11.3215 -10.9001 -10.9001 -10.8157 -10.8157 -10.5718 -10.5718 -10.5026 -10.5026 -10.3433 -10.3433 0.2248 0.2248 0.5253 0.5253 0.5613 0.5613 1.1269 1.1269 1.6306 1.6306 1.7501 1.7501 1.7825 1.7825 1.9212 1.9212 2.0085 2.0085 2.3662 2.3662 2.5286 2.5286 3.0066 3.0066 5.4875 5.4875 5.5756 5.5756 5.9010 5.9010 5.9165 5.9165 5.9574 5.9574 6.1885 6.1885 8.7226 8.7226 9.2914 9.2914 9.7045 9.7045 9.7134 9.7134 9.9506 9.9506 10.4155 10.4155 14.2288 14.2288 15.3572 15.3572 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.6067 ( 4751 PWs) bands (ev): -73.9730 -73.9730 -73.9727 -73.9727 -43.8822 -43.8822 -43.8789 -43.8789 -33.0253 -33.0253 -33.0190 -33.0190 -32.9940 -32.9940 -32.9696 -32.9696 -11.2313 -11.2313 -10.7995 -10.7995 -10.7380 -10.7380 -10.3879 -10.3879 -10.0697 -10.0697 -10.0009 -10.0009 -0.7930 -0.7930 -0.7775 -0.7775 0.3533 0.3533 0.9597 0.9597 1.2729 1.2729 1.3835 1.3835 1.5824 1.5824 1.7676 1.7676 1.8249 1.8249 1.9253 1.9253 2.2840 2.2840 3.0150 3.0150 5.4380 5.4380 5.6190 5.6190 5.9314 5.9314 6.0501 6.0501 6.1167 6.1167 6.3379 6.3379 8.7956 8.7956 9.9925 9.9925 10.1395 10.1395 10.5228 10.5228 10.5477 10.5477 10.9988 10.9988 14.2232 14.2232 16.2725 16.2725 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 4757 PWs) bands (ev): -73.9736 -73.9736 -73.9729 -73.9729 -43.8788 -43.8788 -43.8719 -43.8719 -33.0136 -33.0136 -32.9747 -32.9747 -32.9704 -32.9704 -32.9526 -32.9526 -11.9413 -11.9413 -11.5479 -11.5479 -11.2192 -11.2192 -10.9066 -10.9066 -10.5469 -10.5469 -9.9263 -9.9263 -0.9113 -0.9113 0.6056 0.6056 1.2326 1.2326 1.6659 1.6659 2.7384 2.7384 2.9986 2.9986 3.1445 3.1445 3.3841 3.3841 4.0998 4.0998 4.1716 4.1716 4.3902 4.3902 4.5777 4.5777 4.6659 4.6659 4.7942 4.7942 5.3086 5.3086 5.4420 5.4420 5.5283 5.5283 6.2621 6.2621 6.3359 6.3359 7.9806 7.9806 8.3110 8.3110 9.0964 9.0964 10.1113 10.1113 10.8038 10.8038 11.4900 11.4900 12.8763 12.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2022 ( 4739 PWs) bands (ev): -73.9734 -73.9734 -73.9729 -73.9729 -43.8799 -43.8799 -43.8729 -43.8729 -33.0136 -33.0136 -32.9843 -32.9843 -32.9775 -32.9775 -32.9549 -32.9549 -11.8148 -11.8148 -11.3158 -11.3158 -11.1157 -11.1157 -10.8849 -10.8849 -10.5309 -10.5309 -9.9160 -9.9160 -0.9101 -0.9101 0.5981 0.5981 1.2470 1.2470 1.6089 1.6089 2.1243 2.1243 2.4846 2.4846 2.4967 2.4967 3.0786 3.0786 3.1868 3.1868 3.3696 3.3696 4.1179 4.1179 4.7448 4.7448 4.8992 4.8992 5.1343 5.1343 5.2464 5.2464 5.3995 5.3995 5.5695 5.5695 6.2746 6.2746 7.4516 7.4516 8.1020 8.1020 8.5761 8.5761 9.2950 9.2950 10.2390 10.2390 10.8527 10.8527 12.0976 12.0976 13.7014 13.7014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.4045 ( 4748 PWs) bands (ev): -73.9732 -73.9732 -73.9728 -73.9728 -43.8822 -43.8822 -43.8752 -43.8752 -33.0183 -33.0183 -33.0010 -33.0010 -32.9986 -32.9986 -32.9555 -32.9555 -11.6394 -11.6394 -10.9411 -10.9411 -10.7954 -10.7954 -10.6023 -10.6023 -10.4318 -10.4318 -9.8841 -9.8841 -0.9145 -0.9145 0.4079 0.4079 0.5733 0.5733 1.0351 1.0351 1.2518 1.2518 1.3784 1.3784 1.8077 1.8077 1.8648 1.8648 2.3916 2.3916 3.0093 3.0093 3.6539 3.6539 4.4862 4.4862 4.7546 4.7546 5.0069 5.0069 5.7732 5.7732 6.0048 6.0048 6.0880 6.0880 6.3348 6.3348 8.0990 8.0990 8.9727 8.9727 9.5293 9.5293 9.9357 9.9357 10.5659 10.5659 11.0337 11.0337 12.4397 12.4397 15.0809 15.0809 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 = 0.2000 0.2000 0.6067 ( 4742 PWs) bands (ev): -73.9731 -73.9731 -73.9726 -73.9726 -43.8841 -43.8841 -43.8770 -43.8770 -33.0318 -33.0318 -33.0167 -33.0167 -33.0044 -33.0044 -32.9546 -32.9546 -11.5707 -11.5707 -10.9140 -10.9140 -10.6041 -10.6041 -10.0951 -10.0951 -10.0905 -10.0905 -9.7896 -9.7896 -1.0170 -1.0170 -0.7788 -0.7788 -0.6258 -0.6258 0.7571 0.7571 0.8642 0.8642 1.2996 1.2996 1.4028 1.4028 1.6978 1.6978 2.0006 2.0006 2.7209 2.7209 3.5001 3.5001 4.4350 4.4350 4.5886 4.5886 5.0323 5.0323 5.7830 5.7830 6.2195 6.2195 6.2532 6.2532 6.6186 6.6186 8.1315 8.1315 9.9501 9.9501 10.4129 10.4129 10.5533 10.5533 10.7980 10.7980 11.4654 11.4654 12.5209 12.5209 15.8843 15.8843 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 0.9999 0.9999 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 4743 PWs) bands (ev): -73.9734 -73.9734 -73.9731 -73.9731 -43.8767 -43.8767 -43.8740 -43.8740 -33.0024 -33.0024 -32.9864 -32.9864 -32.9659 -32.9659 -32.9568 -32.9568 -11.7930 -11.7930 -11.6331 -11.6331 -11.1516 -11.1516 -10.9246 -10.9246 -10.5268 -10.5268 -10.1302 -10.1302 -0.5221 -0.5221 0.4676 0.4676 1.7450 1.7450 2.0520 2.0520 2.5806 2.5806 2.8129 2.8129 2.9996 2.9996 3.2947 3.2947 3.5006 3.5006 3.9018 3.9018 4.4116 4.4116 4.5330 4.5330 4.5738 4.5738 4.9758 4.9758 4.9799 4.9799 5.2517 5.2517 5.3949 5.3949 5.7959 5.7959 7.0536 7.0536 8.1102 8.1102 9.0121 9.0121 9.3611 9.3611 9.7942 9.7942 10.2571 10.2571 11.8706 11.8706 12.4992 12.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.2022 ( 4750 PWs) bands (ev): -73.9733 -73.9733 -73.9731 -73.9731 -43.8778 -43.8778 -43.8751 -43.8751 -33.0042 -33.0042 -32.9906 -32.9906 -32.9737 -32.9737 -32.9623 -32.9623 -11.6399 -11.6399 -11.4263 -11.4263 -11.0636 -11.0636 -10.8863 -10.8863 -10.5144 -10.5144 -10.1191 -10.1191 -0.5209 -0.5209 0.4652 0.4652 1.7215 1.7215 2.0007 2.0007 2.2272 2.2272 2.2563 2.2563 2.6528 2.6528 2.7668 2.7668 2.8804 2.8804 3.3814 3.3814 3.4389 3.4389 4.1344 4.1344 4.9598 4.9598 5.1664 5.1664 5.3567 5.3567 5.4420 5.4420 5.6017 5.6017 5.8450 5.8450 7.7368 7.7368 8.4481 8.4481 9.1116 9.1116 9.4836 9.4836 9.9044 9.9044 10.3184 10.3184 12.6906 12.6906 13.5991 13.5991 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 = 0.2000 0.4000 0.4045 ( 4743 PWs) bands (ev): -73.9731 -73.9731 -73.9729 -73.9729 -43.8800 -43.8800 -43.8773 -43.8773 -33.0151 -33.0151 -33.0069 -33.0069 -32.9842 -32.9842 -32.9675 -32.9675 -11.4388 -11.4388 -11.0974 -11.0974 -10.7040 -10.7040 -10.6098 -10.6098 -10.4367 -10.4367 -10.0791 -10.0791 -0.5328 -0.5328 0.3237 0.3237 0.7019 0.7019 0.8602 0.8602 1.4147 1.4147 1.7640 1.7640 1.8441 1.8441 2.0997 2.0997 2.5079 2.5079 2.6288 2.6288 2.9602 2.9602 3.6804 3.6804 5.1198 5.1198 5.1815 5.1815 5.6363 5.6363 5.6928 5.6928 6.0582 6.0582 6.2011 6.2011 8.9616 8.9616 9.2994 9.2994 9.3900 9.3900 10.0715 10.0715 10.1132 10.1132 10.6634 10.6634 13.3446 13.3446 14.8804 14.8804 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.6067 ( 4746 PWs) bands (ev): -73.9729 -73.9729 -73.9728 -73.9728 -43.8819 -43.8819 -43.8792 -43.8792 -33.0299 -33.0299 -33.0234 -33.0234 -32.9865 -32.9865 -32.9681 -32.9681 -11.3745 -11.3745 -11.0184 -11.0184 -10.5487 -10.5487 -10.2336 -10.2336 -10.0454 -10.0454 -9.9154 -9.9154 -0.8596 -0.8596 -0.7876 -0.7876 -0.3586 -0.3586 0.5995 0.5995 0.9515 0.9515 1.2696 1.2696 1.7742 1.7742 1.9496 1.9496 2.2537 2.2537 2.3957 2.3957 2.8105 2.8105 3.6138 3.6138 5.0028 5.0028 5.1905 5.1905 5.6745 5.6745 5.7265 5.7265 6.2516 6.2516 6.5296 6.5296 9.1923 9.1923 10.0457 10.0457 10.0714 10.0714 10.3690 10.3690 10.7857 10.7857 11.2177 11.2177 13.4986 13.4986 15.1647 15.1647 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 4758 PWs) bands (ev): -73.9734 -73.9734 -73.9732 -73.9732 -43.8759 -43.8759 -43.8750 -43.8750 -33.0049 -33.0049 -32.9993 -32.9993 -32.9556 -32.9556 -32.9518 -32.9518 -11.8029 -11.8029 -11.7289 -11.7289 -11.2040 -11.2040 -11.1404 -11.1404 -10.1561 -10.1561 -9.9852 -9.9852 -0.9058 -0.9058 -0.5245 -0.5245 2.3373 2.3373 2.7034 2.7034 2.7188 2.7188 2.8709 2.8709 3.0188 3.0188 3.3566 3.3566 3.7767 3.7767 4.0047 4.0047 4.1622 4.1622 4.3035 4.3035 4.9851 4.9851 5.1314 5.1314 5.2668 5.2668 5.2902 5.2902 5.4554 5.4554 5.5407 5.5407 6.3704 6.3704 7.0730 7.0730 9.6975 9.6975 9.9643 9.9643 10.0400 10.0400 10.3210 10.3210 11.5041 11.5041 11.8957 11.8957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.2022 ( 4740 PWs) bands (ev): -73.9732 -73.9732 -73.9731 -73.9731 -43.8769 -43.8769 -43.8759 -43.8759 -33.0081 -33.0081 -33.0031 -33.0031 -32.9619 -32.9619 -32.9574 -32.9574 -11.6681 -11.6681 -11.5716 -11.5716 -11.0959 -11.0959 -11.0539 -11.0539 -10.1441 -10.1441 -9.9729 -9.9729 -0.9049 -0.9049 -0.5233 -0.5233 2.0423 2.0423 2.1259 2.1259 2.3810 2.3810 2.5702 2.5702 2.6437 2.6437 2.8395 2.8395 3.2726 3.2726 3.6582 3.6582 4.1421 4.1421 4.4755 4.4755 4.7206 4.7206 4.7607 4.7607 5.1676 5.1676 5.3783 5.3783 5.4899 5.4899 5.5319 5.5319 7.5087 7.5087 7.7649 7.7649 9.7545 9.7545 10.0465 10.0465 10.1404 10.1404 10.4265 10.4265 12.1868 12.1868 12.7030 12.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.4045 ( 4741 PWs) bands (ev): -73.9730 -73.9730 -73.9730 -73.9730 -43.8792 -43.8792 -43.8782 -43.8782 -33.0201 -33.0201 -33.0165 -33.0165 -32.9714 -32.9714 -32.9655 -32.9655 -11.5046 -11.5046 -11.3795 -11.3795 -10.6612 -10.6612 -10.6421 -10.6421 -10.1003 -10.1003 -9.9319 -9.9319 -0.9116 -0.9116 -0.5364 -0.5364 0.7255 0.7255 0.7304 0.7304 1.2774 1.2774 1.3965 1.3965 2.4018 2.4018 2.7999 2.7999 2.8281 2.8281 3.1733 3.1733 3.6264 3.6264 4.2320 4.2320 4.6589 4.6589 4.8535 4.8535 4.9789 4.9789 5.2008 5.2008 6.1746 6.1746 6.2106 6.2106 8.9693 8.9693 9.0782 9.0782 9.8392 9.8392 10.1489 10.1489 10.5915 10.5915 10.8284 10.8284 12.8127 12.8127 13.4808 13.4808 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.6067 ( 4756 PWs) bands (ev): -73.9729 -73.9729 -73.9728 -73.9728 -43.8811 -43.8811 -43.8801 -43.8801 -33.0338 -33.0338 -33.0309 -33.0309 -32.9749 -32.9749 -32.9683 -32.9683 -11.4511 -11.4511 -11.3241 -11.3241 -10.2709 -10.2709 -10.1966 -10.1966 -9.9291 -9.9291 -9.8145 -9.8145 -1.0255 -1.0255 -0.8647 -0.8647 -0.5818 -0.5818 -0.3498 -0.3498 0.8143 0.8143 0.9208 0.9208 2.3662 2.3662 2.4977 2.4977 2.7257 2.7257 2.9102 2.9102 3.5251 3.5251 4.1268 4.1268 4.6748 4.6748 4.7199 4.7199 5.0144 5.0144 5.0765 5.0765 6.5233 6.5233 6.6099 6.6099 9.7497 9.7497 9.9634 9.9634 10.0875 10.0875 10.2725 10.2725 11.1747 11.1747 11.3643 11.3643 13.0096 13.0096 13.7054 13.7054 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 0.0000 0.0000 0.0000 0.0000 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 8.2538 ev ! total energy = -551.47401124 Ry Harris-Foulkes estimate = -551.47401124 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.24435869 Ry hartree contribution = 161.52273164 Ry xc contribution = -123.99739341 Ry ewald contribution = -317.75492440 Ry smearing contrib. (-TS) = -0.00006637 Ry convergence has been achieved in 15 iterations Writing output data file ReO3.save init_run : 1.19s CPU 1.29s WALL ( 1 calls) electrons : 55.95s CPU 56.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.03s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 48.09s CPU 48.86s WALL ( 15 calls) sum_band : 7.03s CPU 7.15s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.07s WALL ( 16 calls) newd : 0.72s CPU 0.73s WALL ( 16 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 744 calls) cegterg : 46.46s CPU 47.17s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.04s WALL ( 360 calls) addusdens : 0.47s CPU 0.48s WALL ( 15 calls) Called by *egterg: h_psi : 24.61s CPU 25.06s WALL ( 1589 calls) s_psi : 2.04s CPU 2.02s WALL ( 1589 calls) g_psi : 0.09s CPU 0.07s WALL ( 1205 calls) cdiaghg : 14.97s CPU 15.09s WALL ( 1565 calls) cegterg:over : 1.94s CPU 1.92s WALL ( 1205 calls) cegterg:upda : 1.56s CPU 1.57s WALL ( 1205 calls) cegterg:last : 0.50s CPU 0.58s WALL ( 360 calls) cdiaghg:chol : 0.84s CPU 0.88s WALL ( 1565 calls) cdiaghg:inve : 0.57s CPU 0.59s WALL ( 1565 calls) cdiaghg:para : 0.99s CPU 1.03s WALL ( 3130 calls) Called by h_psi: h_psi:vloc : 20.19s CPU 20.65s WALL ( 1589 calls) h_psi:vnl : 4.27s CPU 4.26s WALL ( 1589 calls) add_vuspsi : 2.00s CPU 2.05s WALL ( 1589 calls) General routines calbec : 3.08s CPU 3.03s WALL ( 1949 calls) fft : 0.16s CPU 0.15s WALL ( 480 calls) ffts : 0.00s CPU 0.02s WALL ( 124 calls) fftw : 22.23s CPU 22.81s WALL ( 344012 calls) interpolate : 0.04s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 9.98s CPU 10.29s WALL ( 344616 calls) PWSCF : 1m 0.14s CPU 1m 2.68s WALL This run was terminated on: 20:58:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=