Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:46: 8 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 58 39 11 1190 645 103 Max 59 40 12 1193 655 106 Sum 2109 1413 421 42899 23397 3801 bravais-lattice index = 14 lattice parameter (alat) = 9.0674 a.u. unit-cell volume = 436.2274 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 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)= 9.067378 celldm(2)= 1.000000 celldm(3)= 0.585151 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 0.585151 ) 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 1.708961 ) 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 ) ( 0.5000000 ) 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 ) ( 0.2925754 ) 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 ) ( 0.5000000 ) 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 ) ( 0.2925754 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2925754 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2925754 ) 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 ) ( 0.5000000 ) 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 ) ( 0.2925754 ) 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 ) ( 0.5000000 ) 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 ) ( 0.2925754 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2925754 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2925754 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1898846), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.3797691), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.5696537), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.7595383), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1898846), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.3797691), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.5696537), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.7595383), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1898846), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.3797691), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.5696537), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.7595383), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1898846), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.3797691), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.5696537), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.7595383), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1898846), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.3797691), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.5696537), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.7595383), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1898846), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.3797691), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.5696537), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.7595383), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0355556 Dense grid: 42899 G-vectors FFT dimensions: ( 54, 54, 32) Smooth grid: 23397 G-vectors FFT dimensions: ( 45, 45, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 174, 64) NL pseudopotentials 0.16 Mb ( 87, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1192) G-vector shells 0.00 Mb ( 574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 174, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.24 Mb ( 124, 2, 64) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 53.99937, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.1 secs total energy = -485.45130108 Ry Harris-Foulkes estimate = -486.80038611 Ry estimated scf accuracy < 1.72508894 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 4.1 total cpu time spent up to now is 9.6 secs total energy = -485.14717580 Ry Harris-Foulkes estimate = -487.81152730 Ry estimated scf accuracy < 7.32115248 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 4.1 total cpu time spent up to now is 13.4 secs total energy = -486.52157139 Ry Harris-Foulkes estimate = -486.54152369 Ry estimated scf accuracy < 0.06153713 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.9 total cpu time spent up to now is 16.7 secs total energy = -486.52311896 Ry Harris-Foulkes estimate = -486.52935980 Ry estimated scf accuracy < 0.01368845 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 3.7 total cpu time spent up to now is 20.2 secs total energy = -486.52778977 Ry Harris-Foulkes estimate = -486.52851159 Ry estimated scf accuracy < 0.00202969 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -486.52779574 Ry Harris-Foulkes estimate = -486.52796372 Ry estimated scf accuracy < 0.00031686 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 26.6 secs total energy = -486.52794358 Ry Harris-Foulkes estimate = -486.52797474 Ry estimated scf accuracy < 0.00008200 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 29.0 secs total energy = -486.52794889 Ry Harris-Foulkes estimate = -486.52795183 Ry estimated scf accuracy < 0.00000790 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 4.0 total cpu time spent up to now is 32.8 secs total energy = -486.52795408 Ry Harris-Foulkes estimate = -486.52795434 Ry estimated scf accuracy < 0.00000156 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 1.2 total cpu time spent up to now is 35.0 secs total energy = -486.52795390 Ry Harris-Foulkes estimate = -486.52795412 Ry estimated scf accuracy < 0.00000081 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.2 total cpu time spent up to now is 38.0 secs total energy = -486.52795400 Ry Harris-Foulkes estimate = -486.52795401 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-11, avg # of iterations = 3.5 total cpu time spent up to now is 41.1 secs total energy = -486.52795400 Ry Harris-Foulkes estimate = -486.52795400 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 2.8 total cpu time spent up to now is 43.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -66.2109 -66.2109 -66.2081 -66.2081 -36.1231 -36.1231 -36.0960 -36.0960 -25.4122 -25.4122 -25.2729 -25.2729 -25.1078 -25.1078 -25.0439 -25.0439 -6.7017 -6.7017 -5.6091 -5.6091 -4.8258 -4.8258 -4.4964 -4.4964 4.7813 4.7813 5.2377 5.2377 6.3767 6.3767 7.9333 7.9333 7.9966 7.9966 8.8119 8.8119 9.2159 9.2159 10.3205 10.3205 11.0300 11.0300 11.0840 11.0840 11.2245 11.2245 11.8340 11.8340 12.1731 12.1731 12.3852 12.3852 13.9274 13.9274 14.7543 14.7543 14.9494 14.9494 17.6189 17.6189 17.8387 17.8387 18.6608 18.6608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1899 ( 2917 PWs) bands (ev): -66.2068 -66.2068 -66.2044 -66.2044 -36.1323 -36.1323 -36.1067 -36.1067 -25.3949 -25.3949 -25.2640 -25.2640 -25.1659 -25.1659 -25.1071 -25.1071 -6.5447 -6.5447 -5.5101 -5.5101 -4.8807 -4.8807 -4.5824 -4.5824 5.0638 5.0638 5.4476 5.4476 6.5412 6.5412 7.5253 7.5253 7.5770 7.5770 9.2584 9.2584 9.6201 9.6201 9.6569 9.6569 10.4476 10.4476 10.7671 10.7671 10.7859 10.7859 11.8343 11.8343 12.6656 12.6656 12.9467 12.9467 13.8291 13.8291 14.7944 14.7944 14.9512 14.9512 17.6698 17.6698 17.9161 17.9161 19.2198 19.2198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3798 ( 2912 PWs) bands (ev): -66.1971 -66.1971 -66.1950 -66.1950 -36.1557 -36.1557 -36.1352 -36.1352 -25.3494 -25.3494 -25.3133 -25.3133 -25.2632 -25.2632 -25.2387 -25.2387 -6.1294 -6.1294 -5.2915 -5.2915 -4.9993 -4.9993 -4.8040 -4.8040 5.7911 5.7911 5.9638 5.9638 7.0238 7.0238 7.1122 7.1122 7.1296 7.1296 8.3918 8.3918 9.1226 9.1226 9.6949 9.6949 9.9780 9.9780 10.1427 10.1427 10.1804 10.1804 11.6453 11.6453 13.6042 13.6042 13.7328 13.7328 14.0097 14.0097 15.0315 15.0315 15.0756 15.0756 17.1887 17.1887 18.5254 18.5254 19.6993 19.6993 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5697 ( 2920 PWs) bands (ev): -66.1858 -66.1858 -66.1845 -66.1845 -36.1822 -36.1822 -36.1690 -36.1690 -25.4667 -25.4667 -25.4361 -25.4361 -25.2913 -25.2913 -25.2199 -25.2199 -5.6009 -5.6009 -5.2609 -5.2609 -5.0655 -5.0655 -4.9499 -4.9499 6.4553 6.4553 6.5590 6.5590 7.0685 7.0685 7.0847 7.0847 7.3492 7.3492 7.7948 7.7948 8.0722 8.0722 8.9206 8.9206 9.0077 9.0077 10.2176 10.2176 10.3867 10.3867 10.9541 10.9541 14.0190 14.0190 14.7683 14.7683 15.2515 15.2515 15.4165 15.4165 15.4819 15.4819 16.5059 16.5059 18.9770 18.9770 19.9741 19.9741 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 0.0031 0.0031 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 0.7595 ( 2928 PWs) bands (ev): -66.1783 -66.1783 -66.1778 -66.1778 -36.1979 -36.1979 -36.1934 -36.1934 -25.5592 -25.5592 -25.5489 -25.5489 -25.2427 -25.2427 -25.2178 -25.2178 -5.3273 -5.3273 -5.2773 -5.2773 -5.1253 -5.1253 -4.9076 -4.9076 6.5307 6.5307 6.5800 6.5800 7.1930 7.1930 7.3791 7.3791 7.5061 7.5061 7.6017 7.6017 8.0862 8.0862 8.1321 8.1321 8.7966 8.7966 9.9078 9.9078 10.3362 10.3362 10.4004 10.4004 14.6645 14.6645 15.2675 15.2675 15.3177 15.3177 15.6047 15.6047 16.6371 16.6371 16.8967 16.8967 19.0410 19.0410 19.5131 19.5131 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 0.0010 0.0010 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 ( 2937 PWs) bands (ev): -66.2105 -66.2105 -66.2084 -66.2084 -36.1206 -36.1206 -36.0985 -36.0985 -25.3993 -25.3993 -25.2862 -25.2862 -25.1020 -25.1020 -25.0502 -25.0502 -6.5502 -6.5502 -5.5727 -5.5727 -4.9495 -4.9495 -4.6513 -4.6513 5.1244 5.1244 5.4948 5.4948 6.6449 6.6449 7.9785 7.9785 8.0348 8.0348 8.4074 8.4074 8.7716 8.7716 10.1788 10.1788 10.2410 10.2410 10.8398 10.8398 10.9361 10.9361 11.7257 11.7257 12.6598 12.6598 12.7415 12.7415 14.4234 14.4234 15.0648 15.0648 15.2219 15.2219 17.4520 17.4520 17.9796 17.9796 19.1738 19.1738 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 0.9996 0.9996 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1899 ( 2925 PWs) bands (ev): -66.2066 -66.2066 -66.2046 -66.2046 -36.1299 -36.1299 -36.1092 -36.1092 -25.3829 -25.3829 -25.2769 -25.2769 -25.1608 -25.1608 -25.1124 -25.1124 -6.4020 -6.4020 -5.4699 -5.4699 -4.9971 -4.9971 -4.7211 -4.7211 5.3651 5.3651 5.6975 5.6975 6.7697 6.7697 7.4583 7.4583 7.5878 7.5878 8.9665 8.9665 9.2518 9.2518 9.5807 9.5807 9.8613 9.8613 10.4867 10.4867 10.7040 10.7040 11.6757 11.6757 13.1063 13.1063 13.2497 13.2497 14.2330 14.2330 14.9984 14.9984 15.1960 15.1960 17.3348 17.3348 18.2368 18.2368 19.2945 19.2945 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 0.1542 0.1542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3798 ( 2916 PWs) bands (ev): -66.1969 -66.1969 -66.1952 -66.1952 -36.1538 -36.1538 -36.1372 -36.1372 -25.3429 -25.3429 -25.3071 -25.3071 -25.2724 -25.2724 -25.2429 -25.2429 -6.0240 -6.0240 -5.2883 -5.2883 -5.0613 -5.0613 -4.8769 -4.8769 5.8889 5.8889 6.1231 6.1231 6.9772 6.9772 7.1182 7.1182 7.5334 7.5334 8.2911 8.2911 8.6200 8.6200 9.4134 9.4134 9.7584 9.7584 10.1455 10.1455 10.3458 10.3458 11.5341 11.5341 13.6955 13.6955 14.0384 14.0384 14.2728 14.2728 14.9622 14.9622 15.3318 15.3318 16.9651 16.9651 18.6829 18.6829 19.1549 19.1549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5697 ( 2925 PWs) bands (ev): -66.1858 -66.1858 -66.1846 -66.1846 -36.1811 -36.1811 -36.1702 -36.1702 -25.4667 -25.4667 -25.4385 -25.4385 -25.2832 -25.2832 -25.2259 -25.2259 -5.6354 -5.6354 -5.3588 -5.3588 -5.0553 -5.0553 -4.8025 -4.8025 6.2354 6.2354 6.3299 6.3299 6.9039 6.9039 7.3171 7.3171 7.4702 7.4702 7.7692 7.7692 8.1749 8.1749 9.0619 9.0619 9.4563 9.4563 10.0099 10.0099 10.2656 10.2656 11.0924 11.0924 13.6697 13.6697 14.7533 14.7533 15.1822 15.1822 15.5133 15.5133 15.7291 15.7291 16.4860 16.4860 18.9181 18.9181 19.1054 19.1054 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 0.3361 0.3361 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 0.7595 ( 2928 PWs) bands (ev): -66.1782 -66.1782 -66.1778 -66.1778 -36.1980 -36.1980 -36.1933 -36.1933 -25.5640 -25.5640 -25.5457 -25.5457 -25.2394 -25.2394 -25.2194 -25.2194 -5.5341 -5.5341 -5.4707 -5.4707 -4.8911 -4.8911 -4.6817 -4.6817 6.2923 6.2923 6.3495 6.3495 6.5715 6.5715 6.8193 6.8193 7.6390 7.6390 8.0624 8.0624 8.5335 8.5335 8.9178 8.9178 9.2297 9.2297 10.0429 10.0429 10.2173 10.2173 10.2810 10.2810 14.0252 14.0252 14.5453 14.5453 15.6255 15.6255 15.9195 15.9195 16.6794 16.6794 16.9690 16.9690 18.8690 18.8690 18.9359 18.9359 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 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 ( 2926 PWs) bands (ev): -66.2098 -66.2098 -66.2090 -66.2090 -36.1138 -36.1138 -36.1054 -36.1054 -25.3650 -25.3650 -25.3218 -25.3218 -25.0863 -25.0863 -25.0665 -25.0665 -6.1430 -6.1430 -5.6722 -5.6722 -5.1164 -5.1164 -4.9330 -4.9330 5.9028 5.9028 6.0922 6.0922 7.4115 7.4115 7.6366 7.6366 7.8194 7.8194 8.0769 8.0769 8.1027 8.1027 8.7263 8.7263 10.1957 10.1957 10.4502 10.4502 10.9475 10.9475 11.3408 11.3408 13.1259 13.1259 13.1376 13.1376 15.3180 15.3180 15.6167 15.6167 15.6979 15.6979 16.5706 16.5706 18.9430 18.9430 19.3386 19.3387 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 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 0.1899 ( 2921 PWs) bands (ev): -66.2060 -66.2060 -66.2053 -66.2053 -36.1237 -36.1237 -36.1156 -36.1156 -25.3510 -25.3510 -25.3103 -25.3103 -25.1478 -25.1478 -25.1255 -25.1255 -6.0175 -6.0175 -5.5565 -5.5565 -5.1583 -5.1583 -4.9710 -4.9710 6.0880 6.0880 6.3355 6.3355 7.0177 7.0177 7.1589 7.1589 7.6691 7.6691 8.4923 8.4923 8.7356 8.7356 8.9133 8.9133 9.4556 9.4556 9.8464 9.8464 10.9784 10.9784 11.3546 11.3546 13.5075 13.5075 13.5903 13.5903 15.0665 15.0665 15.3740 15.3740 15.7664 15.7664 16.5613 16.5613 18.8341 18.8341 18.9585 18.9585 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 0.9996 0.9996 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 0.3798 ( 2922 PWs) bands (ev): -66.1964 -66.1964 -66.1957 -66.1957 -36.1491 -36.1491 -36.1420 -36.1420 -25.3252 -25.3252 -25.3016 -25.3016 -25.2856 -25.2856 -25.2540 -25.2540 -5.7456 -5.7456 -5.4158 -5.4158 -5.1487 -5.1487 -4.9828 -4.9828 6.1746 6.1746 6.3694 6.3694 7.0379 7.0379 7.2512 7.2512 7.8388 7.8388 7.9511 7.9511 8.3962 8.3962 9.0115 9.0115 9.3186 9.3186 9.7571 9.7571 10.7712 10.7712 11.1929 11.1929 13.9409 13.9409 14.2468 14.2468 14.8925 14.8925 15.0890 15.0890 15.8504 15.8504 16.4688 16.4688 18.4006 18.4006 18.5086 18.5086 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5697 ( 2924 PWs) bands (ev): -66.1854 -66.1854 -66.1849 -66.1849 -36.1785 -36.1785 -36.1727 -36.1727 -25.4663 -25.4663 -25.4428 -25.4428 -25.2638 -25.2638 -25.2419 -25.2419 -5.6407 -5.6407 -5.5423 -5.5423 -4.9236 -4.9236 -4.7045 -4.7045 6.0504 6.0504 6.1691 6.1691 6.7077 6.7077 6.8123 6.8123 7.7571 7.7571 8.2878 8.2878 8.5978 8.5978 9.2403 9.2403 9.5021 9.5021 9.8061 9.8061 10.4515 10.4515 11.0156 11.0156 13.4868 13.4868 14.0747 14.0747 15.5868 15.5868 15.7829 15.7829 16.0098 16.0098 16.4675 16.4675 18.2935 18.2935 18.4185 18.4185 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 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 0.7595 ( 2925 PWs) bands (ev): -66.1781 -66.1781 -66.1779 -66.1779 -36.1981 -36.1981 -36.1932 -36.1932 -25.5693 -25.5693 -25.5431 -25.5431 -25.2319 -25.2319 -25.2242 -25.2242 -5.6838 -5.6838 -5.6610 -5.6610 -4.6760 -4.6760 -4.4583 -4.4583 5.9740 5.9740 6.0757 6.0757 6.1612 6.1612 6.2375 6.2375 8.0753 8.0753 8.6097 8.6097 9.0141 9.0141 9.4725 9.4725 9.5532 9.5532 9.7323 9.7323 10.3874 10.3874 10.7908 10.7908 13.1940 13.1940 13.5450 13.5450 15.9034 15.9034 16.0343 16.0343 16.8241 16.8241 17.0017 17.0017 18.3906 18.3906 18.5548 18.5548 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 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 ( 2933 PWs) bands (ev): -66.2103 -66.2103 -66.2086 -66.2086 -36.1185 -36.1185 -36.1006 -36.1006 -25.3896 -25.3896 -25.2984 -25.2984 -25.0964 -25.0964 -25.0541 -25.0541 -6.4458 -6.4458 -5.5673 -5.5673 -5.0855 -5.0855 -4.6610 -4.6610 4.9921 4.9921 6.0435 6.0435 6.8944 6.8944 7.6801 7.6801 7.9457 7.9457 8.0999 8.0999 9.0110 9.0110 10.1763 10.1763 10.2535 10.2535 10.3533 10.3533 10.9069 10.9069 11.5809 11.5809 12.2759 12.2759 13.1261 13.1261 14.7516 14.7516 14.9817 14.9817 15.6283 15.6283 17.2359 17.2359 18.0585 18.0585 19.3834 19.3834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1899 ( 2926 PWs) bands (ev): -66.2065 -66.2065 -66.2048 -66.2048 -36.1279 -36.1279 -36.1113 -36.1113 -25.3740 -25.3740 -25.2887 -25.2887 -25.1555 -25.1555 -25.1156 -25.1156 -6.3022 -6.3022 -5.4544 -5.4544 -5.1299 -5.1299 -4.7328 -4.7328 5.2345 5.2345 6.2535 6.2535 6.9549 6.9549 7.1418 7.1418 7.6392 7.6392 8.6990 8.6990 9.3088 9.3088 9.4105 9.4105 10.0019 10.0019 10.3072 10.3072 10.6296 10.6296 11.4501 11.4501 12.7972 12.7972 13.5525 13.5525 14.3998 14.3998 15.1895 15.1895 15.4871 15.4871 17.1140 17.1140 18.3586 18.3586 18.9854 18.9854 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 0.2283 0.2283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3798 ( 2908 PWs) bands (ev): -66.1967 -66.1967 -66.1953 -66.1953 -36.1522 -36.1522 -36.1387 -36.1387 -25.3398 -25.3398 -25.3020 -25.3020 -25.2795 -25.2795 -25.2444 -25.2444 -5.9417 -5.9417 -5.3078 -5.3078 -5.1114 -5.1114 -4.9013 -4.9013 5.8276 5.8276 6.3231 6.3231 6.8709 6.8709 7.2489 7.2489 7.7245 7.7245 8.0078 8.0078 8.7758 8.7758 9.2403 9.2403 9.8358 9.8358 9.8782 9.8782 10.4582 10.4582 11.3907 11.3907 13.6929 13.6929 13.9663 13.9663 14.3921 14.3921 15.2462 15.2462 15.4799 15.4799 16.7754 16.7754 18.3867 18.3867 19.1662 19.1662 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5697 ( 2931 PWs) bands (ev): -66.1857 -66.1857 -66.1847 -66.1847 -36.1802 -36.1802 -36.1711 -36.1711 -25.4660 -25.4660 -25.4407 -25.4407 -25.2772 -25.2772 -25.2309 -25.2309 -5.6501 -5.6501 -5.2884 -5.2884 -5.1543 -5.1543 -4.7501 -4.7501 6.0994 6.0994 6.5410 6.5410 6.7670 6.7670 6.8665 6.8665 7.5079 7.5079 8.2357 8.2357 8.3770 8.3770 9.0338 9.0338 9.3300 9.3300 10.1306 10.1306 10.1882 10.1882 11.1614 11.1614 13.6061 13.6061 14.6630 14.6630 15.1584 15.1584 15.5022 15.5022 15.8937 15.8937 16.4709 16.4709 18.2833 18.2833 19.6410 19.6410 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 0.7435 0.7435 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 0.7595 ( 2926 PWs) bands (ev): -66.1782 -66.1782 -66.1778 -66.1778 -36.1979 -36.1979 -36.1935 -36.1935 -25.5650 -25.5650 -25.5453 -25.5453 -25.2373 -25.2373 -25.2211 -25.2211 -5.6745 -5.6745 -5.3119 -5.3119 -5.0242 -5.0242 -4.5434 -4.5434 6.0580 6.0580 6.1948 6.1948 6.7264 6.7264 6.9404 6.9404 7.2600 7.2600 7.9700 7.9700 8.9311 8.9311 9.2567 9.2567 9.3748 9.3748 9.8138 9.8138 10.2634 10.2634 10.5296 10.5296 13.7274 13.7274 14.7250 14.7250 15.0457 15.0457 16.1727 16.1727 16.7169 16.7169 16.9831 16.9831 18.3072 18.3072 19.7267 19.7267 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 0.9999 0.9999 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 ( 2922 PWs) bands (ev): -66.2097 -66.2097 -66.2091 -66.2091 -36.1130 -36.1130 -36.1061 -36.1061 -25.3632 -25.3632 -25.3285 -25.3285 -25.0822 -25.0822 -25.0657 -25.0657 -6.1614 -6.1614 -5.7890 -5.7890 -5.0511 -5.0511 -4.8178 -4.8178 5.2999 5.2999 5.9931 5.9931 7.5753 7.5753 7.8207 7.8207 7.9849 7.9849 8.0848 8.0848 8.5340 8.5340 9.1494 9.1494 10.2978 10.2978 10.4937 10.4937 10.6433 10.6433 11.0506 11.0506 12.6833 12.6833 13.1206 13.1206 15.1107 15.1107 15.5276 15.5276 15.8473 15.8473 16.6102 16.6102 18.6815 18.6815 19.4011 19.4011 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 0.9897 0.9897 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 0.1899 ( 2923 PWs) bands (ev): -66.2060 -66.2060 -66.2053 -66.2053 -36.1229 -36.1229 -36.1165 -36.1165 -25.3497 -25.3497 -25.3173 -25.3173 -25.1430 -25.1430 -25.1248 -25.1248 -6.0314 -6.0314 -5.6738 -5.6738 -5.0896 -5.0896 -4.8727 -4.8727 5.5156 5.5156 6.2065 6.2065 7.1196 7.1196 7.3093 7.3093 7.9810 7.9810 8.6653 8.6653 8.8542 8.8542 9.3519 9.3519 9.5957 9.5957 9.9508 9.9508 10.6447 10.6447 11.0252 11.0252 13.1534 13.1534 13.5411 13.5411 14.8704 14.8704 15.3800 15.3800 15.8324 15.8324 16.5296 16.5296 18.8617 18.8617 19.0416 19.0416 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 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 0.3798 ( 2924 PWs) bands (ev): -66.1963 -66.1963 -66.1958 -66.1958 -36.1484 -36.1484 -36.1427 -36.1427 -25.3285 -25.3285 -25.3098 -25.3098 -25.2764 -25.2764 -25.2520 -25.2520 -5.7276 -5.7276 -5.4704 -5.4704 -5.1147 -5.1147 -4.9686 -4.9686 5.9662 5.9662 6.2897 6.2897 6.9364 6.9364 7.1608 7.1608 7.9534 7.9534 8.2771 8.2771 8.6291 8.6291 9.1862 9.1862 9.4661 9.4661 9.7252 9.7252 10.6021 10.6021 11.0058 11.0058 13.9430 13.9430 14.1883 14.1883 14.5543 14.5543 15.1685 15.1685 15.7899 15.7899 16.3208 16.3208 18.4476 18.4476 19.1004 19.1004 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 0.5803 0.5803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5697 ( 2925 PWs) bands (ev): -66.1853 -66.1853 -66.1849 -66.1849 -36.1780 -36.1780 -36.1733 -36.1733 -25.4642 -25.4642 -25.4447 -25.4447 -25.2620 -25.2620 -25.2444 -25.2444 -5.6015 -5.6015 -5.4464 -5.4464 -5.0151 -5.0151 -4.7656 -4.7656 6.0695 6.0695 6.2438 6.2438 6.7604 6.7604 7.0027 7.0027 7.4551 7.4551 8.0937 8.0937 8.7577 8.7577 9.1839 9.1839 9.4805 9.4805 9.8159 9.8159 10.5480 10.5480 11.0475 11.0475 13.6954 13.6954 14.2358 14.2358 15.3710 15.3710 15.6093 15.6093 15.8849 15.8849 16.2804 16.2804 18.3374 18.3374 19.1445 19.1445 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 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 0.7595 ( 2926 PWs) bands (ev): -66.1781 -66.1781 -66.1779 -66.1779 -36.1977 -36.1977 -36.1936 -36.1936 -25.5666 -25.5666 -25.5447 -25.5447 -25.2321 -25.2321 -25.2258 -25.2258 -5.6757 -5.6757 -5.5092 -5.5092 -4.8088 -4.8088 -4.5231 -4.5231 5.9926 5.9926 6.1376 6.1376 6.3279 6.3279 6.6687 6.6687 7.5347 7.5347 8.1841 8.1841 8.8501 8.8501 9.2159 9.2159 9.7232 9.7232 10.0567 10.0567 10.4955 10.4955 10.9000 10.9000 13.3861 13.3861 13.8813 13.8813 15.4765 15.4765 15.9940 15.9940 16.7943 16.7943 16.9392 16.9392 18.4519 18.4519 19.1699 19.1699 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 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 ( 2911 PWs) bands (ev): -66.2095 -66.2095 -66.2092 -66.2092 -36.1109 -36.1109 -36.1083 -36.1083 -25.3562 -25.3562 -25.3432 -25.3432 -25.0732 -25.0732 -25.0669 -25.0669 -6.1381 -6.1381 -6.0017 -6.0017 -4.8591 -4.8591 -4.7465 -4.7465 5.0122 5.0122 5.3012 5.3012 7.9186 7.9186 7.9663 7.9663 8.2465 8.2465 8.7425 8.7425 8.9500 8.9500 9.5100 9.5100 9.9364 9.9364 10.5137 10.5137 10.6209 10.6209 10.8142 10.8142 12.2417 12.2417 12.6590 12.6590 14.8612 14.8612 15.1350 15.1350 16.2621 16.2621 16.5589 16.5589 18.6563 18.6563 19.0458 19.0458 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 0.9417 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1899 ( 2911 PWs) bands (ev): -66.2057 -66.2057 -66.2054 -66.2054 -36.1209 -36.1209 -36.1185 -36.1185 -25.3440 -25.3440 -25.3318 -25.3318 -25.1335 -25.1335 -25.1256 -25.1256 -6.0053 -6.0053 -5.8759 -5.8759 -4.9150 -4.9150 -4.8130 -4.8130 5.2482 5.2482 5.5204 5.5204 7.3789 7.3789 7.4065 7.4065 8.5361 8.5361 9.1119 9.1119 9.3559 9.3559 9.5872 9.5872 9.8642 9.8642 10.0521 10.0521 10.2304 10.2304 10.3600 10.3600 12.7862 12.7862 13.1492 13.1492 14.7673 14.7673 15.0109 15.0109 16.1329 16.1329 16.4024 16.4024 18.9594 18.9594 19.2289 19.2289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3798 ( 2914 PWs) bands (ev): -66.1961 -66.1961 -66.1959 -66.1959 -36.1467 -36.1467 -36.1444 -36.1444 -25.3296 -25.3296 -25.3226 -25.3226 -25.2627 -25.2627 -25.2521 -25.2521 -5.6712 -5.6712 -5.5776 -5.5776 -5.0432 -5.0432 -4.9707 -4.9707 5.8355 5.8355 5.9890 5.9890 6.8581 6.8581 6.9699 6.9699 8.4754 8.4754 8.8137 8.8137 8.8760 8.8760 9.4198 9.4198 9.4886 9.4886 9.6984 9.6984 10.3583 10.3583 10.6356 10.6356 13.7978 13.7978 14.0375 14.0375 14.6334 14.6334 14.8730 14.8730 15.7781 15.7781 16.0144 16.0144 19.1153 19.1153 19.5034 19.5034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5697 ( 2910 PWs) bands (ev): -66.1852 -66.1852 -66.1850 -66.1850 -36.1767 -36.1767 -36.1745 -36.1745 -25.4591 -25.4591 -25.4492 -25.4492 -25.2570 -25.2570 -25.2503 -25.2503 -5.4616 -5.4616 -5.2685 -5.2685 -5.1862 -5.1862 -4.9403 -4.9403 6.1865 6.1865 6.4316 6.4316 6.6817 6.6817 7.0085 7.0085 7.4943 7.4943 7.9181 7.9181 8.6041 8.6041 8.9617 8.9617 9.6424 9.6424 9.8849 9.8849 10.7411 10.7411 10.9841 10.9841 14.1787 14.1787 14.5602 14.5602 15.1429 15.1429 15.3398 15.3398 15.5519 15.5519 15.8284 15.8284 19.1267 19.1267 19.8280 19.8280 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 0.9008 0.9008 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 0.7595 ( 2927 PWs) bands (ev): -66.1780 -66.1780 -66.1780 -66.1780 -36.1968 -36.1968 -36.1946 -36.1946 -25.5604 -25.5604 -25.5489 -25.5489 -25.2317 -25.2317 -25.2291 -25.2291 -5.5200 -5.5200 -5.3466 -5.3466 -4.9730 -4.9730 -4.7378 -4.7378 6.1894 6.1894 6.4740 6.4740 6.6967 6.6967 7.0232 7.0232 7.1085 7.1085 7.7785 7.7785 8.0322 8.0322 8.6656 8.6656 10.0550 10.0550 10.1943 10.1943 10.8686 10.8686 11.0570 11.0570 13.8992 13.8992 14.5813 14.5813 14.7769 14.7769 15.5160 15.5160 16.7650 16.7650 16.8323 16.8323 19.1504 19.1504 20.0508 20.0508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1729 ev ! total energy = -486.52795400 Ry Harris-Foulkes estimate = -486.52795400 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.05205164 Ry hartree contribution = 92.01454606 Ry xc contribution = -109.44969369 Ry ewald contribution = -346.04045981 Ry smearing contrib. (-TS) = -0.00029493 Ry convergence has been achieved in 13 iterations Writing output data file ReO2.save init_run : 0.98s CPU 1.06s WALL ( 1 calls) electrons : 40.33s CPU 41.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.85s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.73s CPU 35.50s WALL ( 13 calls) sum_band : 5.05s CPU 5.18s WALL ( 13 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.02s CPU 0.03s WALL ( 14 calls) newd : 0.48s CPU 0.50s WALL ( 14 calls) mix_rho : 0.04s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 810 calls) cegterg : 33.76s CPU 34.34s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.97s WALL ( 390 calls) addusdens : 0.25s CPU 0.25s WALL ( 13 calls) Called by *egterg: h_psi : 19.20s CPU 19.71s WALL ( 1614 calls) s_psi : 1.08s CPU 1.11s WALL ( 1614 calls) g_psi : 0.02s CPU 0.04s WALL ( 1194 calls) cdiaghg : 10.92s CPU 11.11s WALL ( 1584 calls) cegterg:over : 1.06s CPU 1.06s WALL ( 1194 calls) cegterg:upda : 0.79s CPU 0.76s WALL ( 1194 calls) cegterg:last : 0.31s CPU 0.31s WALL ( 390 calls) cdiaghg:chol : 0.62s CPU 0.63s WALL ( 1584 calls) cdiaghg:inve : 0.42s CPU 0.39s WALL ( 1584 calls) cdiaghg:para : 0.72s CPU 0.69s WALL ( 3168 calls) Called by h_psi: h_psi:vloc : 16.53s CPU 16.90s WALL ( 1614 calls) h_psi:vnl : 2.63s CPU 2.76s WALL ( 1614 calls) add_vuspsi : 1.21s CPU 1.36s WALL ( 1614 calls) General routines calbec : 1.83s CPU 1.85s WALL ( 2004 calls) fft : 0.07s CPU 0.08s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 18.72s CPU 19.14s WALL ( 307852 calls) interpolate : 0.04s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 8.08s CPU 8.20s WALL ( 308378 calls) PWSCF : 43.85s CPU 45.85s WALL This run was terminated on: 20:46:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=