Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:21:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 106 39 11 8632 1941 289 Max 107 40 12 8638 1978 295 Sum 3829 1417 397 310873 70515 10515 bravais-lattice index = 14 lattice parameter (alat) = 7.9792 a.u. unit-cell volume = 715.8180 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.979179 celldm(2)= 1.000000 celldm(3)= 1.627037 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.627037 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.614614 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1536536), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3073071), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1536536), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3073071), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1536536), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3073071), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1536536), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3073071), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1536536), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3073071), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1536536), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3073071), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1536536), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3073071), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1536536), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3073071), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1536536), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3073071), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1536536), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3073071), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1536536), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1536536), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1536536), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1536536), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1536536), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 310873 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 70515 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 528, 76) NL pseudopotentials 1.00 Mb ( 264, 248) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 8634) G-vector shells 0.03 Mb ( 3958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 528, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 63.99662, renormalised to 64.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 61.1 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.0 secs total energy = -478.04203413 Ry Harris-Foulkes estimate = -481.09490439 Ry estimated scf accuracy < 3.59748096 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 3.4 total cpu time spent up to now is 33.1 secs total energy = -476.01887301 Ry Harris-Foulkes estimate = -490.33661325 Ry estimated scf accuracy < 59.26411219 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 3.0 total cpu time spent up to now is 45.9 secs total energy = -480.62165664 Ry Harris-Foulkes estimate = -480.63437422 Ry estimated scf accuracy < 0.06245743 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-05, avg # of iterations = 4.1 total cpu time spent up to now is 59.2 secs total energy = -480.65044614 Ry Harris-Foulkes estimate = -480.65272509 Ry estimated scf accuracy < 0.00526423 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 3.9 total cpu time spent up to now is 72.8 secs total energy = -480.61747905 Ry Harris-Foulkes estimate = -480.68525840 Ry estimated scf accuracy < 2.32679774 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 3.8 total cpu time spent up to now is 86.0 secs total energy = -480.65229530 Ry Harris-Foulkes estimate = -480.65252536 Ry estimated scf accuracy < 0.00116279 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 1.7 total cpu time spent up to now is 94.6 secs total energy = -480.65232044 Ry Harris-Foulkes estimate = -480.65236854 Ry estimated scf accuracy < 0.00025069 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 3.4 total cpu time spent up to now is 105.8 secs total energy = -480.65237130 Ry Harris-Foulkes estimate = -480.65237359 Ry estimated scf accuracy < 0.00001802 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 2.9 total cpu time spent up to now is 116.2 secs total energy = -480.65237276 Ry Harris-Foulkes estimate = -480.65237381 Ry estimated scf accuracy < 0.00000408 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 2.3 total cpu time spent up to now is 126.0 secs total energy = -480.65237333 Ry Harris-Foulkes estimate = -480.65237341 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 3.4 total cpu time spent up to now is 138.6 secs total energy = -480.65237341 Ry Harris-Foulkes estimate = -480.65237342 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 2.2 total cpu time spent up to now is 148.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8845 PWs) bands (ev): -88.8169 -88.8169 -88.8151 -88.8151 -88.7192 -88.7192 -88.7174 -88.7174 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 0.4324 0.4324 2.8980 2.8980 3.0358 3.0358 6.7078 6.7078 6.8851 6.8851 6.8914 6.8914 6.9183 6.9183 7.1828 7.1828 7.1945 7.1945 7.2362 7.2362 7.2466 7.2466 7.2555 7.2555 7.9048 7.9048 7.9054 7.9054 8.2885 8.2885 8.3326 8.3326 8.3434 8.3434 8.3527 8.3527 8.9005 8.9005 8.9683 8.9683 9.8493 9.8493 9.8866 9.8866 10.1017 10.1017 10.2157 10.2157 10.2292 10.2292 11.2206 11.2206 11.2211 11.2211 11.8231 11.8231 12.7932 12.7932 12.8353 12.8353 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 0.9965 0.9965 0.0607 0.0607 0.0235 0.0235 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 0.1537 ( 8833 PWs) bands (ev): -88.8167 -88.8167 -88.8154 -88.8154 -88.7189 -88.7189 -88.7177 -88.7177 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 0.5999 0.5999 1.8954 1.8954 4.2398 4.2398 6.5785 6.5785 6.9227 6.9227 6.9568 6.9568 6.9947 6.9947 7.0466 7.0466 7.1375 7.1375 7.1784 7.1784 7.3004 7.3004 7.3363 7.3363 7.8517 7.8517 7.8746 7.8746 8.1961 8.1961 8.2262 8.2262 8.2845 8.2845 8.3090 8.3090 8.5370 8.5370 8.5857 8.5857 9.9543 9.9543 9.9800 9.9800 10.1898 10.1898 10.1982 10.1982 10.6213 10.6213 11.4720 11.4720 11.4752 11.4752 11.6950 11.6950 12.6034 12.6034 12.6284 12.6284 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 0.3023 0.3023 0.1897 0.1897 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 0.0000-0.3073 ( 8798 PWs) bands (ev): -88.8161 -88.8161 -88.8159 -88.8159 -88.7183 -88.7183 -88.7183 -88.7183 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 -88.6949 1.0949 1.0949 1.0949 1.0949 5.5696 5.5696 5.5696 5.5696 7.0220 7.0220 7.0220 7.0220 7.0584 7.0584 7.0584 7.0584 7.1136 7.1136 7.1136 7.1136 7.5716 7.5716 7.5716 7.5716 7.6071 7.6071 7.6071 7.6071 8.1996 8.1996 8.1996 8.1996 8.2114 8.2114 8.2114 8.2114 8.2521 8.2521 8.2521 8.2521 10.1047 10.1047 10.1047 10.1047 10.1104 10.1104 10.1104 10.1104 11.2975 11.2975 11.2975 11.2975 12.0673 12.0673 12.0673 12.0673 12.0673 12.0673 12.0673 12.0673 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 0.9956 0.9956 0.9956 0.9956 0.9933 0.9933 0.9933 0.9933 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 0.1443-0.0000 ( 8830 PWs) bands (ev): -88.8169 -88.8169 -88.8151 -88.8151 -88.7184 -88.7184 -88.7167 -88.7167 -88.6957 -88.6957 -88.6956 -88.6956 -88.6949 -88.6949 -88.6949 -88.6949 0.5807 0.5807 2.9887 2.9887 3.2002 3.2002 5.9174 5.9174 6.5319 6.5319 6.9286 6.9286 7.0751 7.0751 7.1252 7.1252 7.1851 7.1851 7.3142 7.3142 7.3227 7.3227 7.5132 7.5132 7.9245 7.9245 7.9929 7.9929 8.3036 8.3036 8.3472 8.3472 8.3596 8.3596 8.3698 8.3698 9.0644 9.0644 9.0835 9.0835 9.6431 9.6431 9.7777 9.7777 10.1638 10.1638 10.2378 10.2378 10.2711 10.2711 10.8072 10.8072 10.9378 10.9378 11.7515 11.7515 12.5828 12.5828 13.0882 13.0882 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 0.7460 0.7460 0.0126 0.0126 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1537 ( 8836 PWs) bands (ev): -88.8166 -88.8166 -88.8154 -88.8154 -88.7182 -88.7182 -88.7170 -88.7170 -88.6957 -88.6957 -88.6956 -88.6956 -88.6949 -88.6949 -88.6949 -88.6949 0.7471 0.7471 2.0314 2.0314 4.3501 4.3501 6.0071 6.0071 6.4651 6.4651 6.7418 6.7418 6.9688 6.9688 7.1611 7.1611 7.2135 7.2135 7.2822 7.2822 7.3764 7.3764 7.6677 7.6677 7.8065 7.8065 7.9421 7.9421 8.2034 8.2034 8.2433 8.2433 8.3244 8.3244 8.3368 8.3368 8.6748 8.6748 8.7356 8.7356 9.8521 9.8521 9.9080 9.9080 10.1964 10.1964 10.2145 10.2145 10.6337 10.6337 10.9816 10.9816 11.1670 11.1670 11.6726 11.6726 12.1223 12.1223 12.4708 12.4708 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 0.2108 0.2108 0.0659 0.0659 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 0.1443-0.3073 ( 8824 PWs) bands (ev): -88.8161 -88.8161 -88.8159 -88.8159 -88.7176 -88.7176 -88.7176 -88.7176 -88.6956 -88.6956 -88.6956 -88.6956 -88.6949 -88.6949 -88.6949 -88.6949 1.2385 1.2385 1.2385 1.2385 5.6368 5.6368 5.6368 5.6368 6.2739 6.2739 6.2739 6.2739 7.0678 7.0678 7.0678 7.0678 7.4862 7.4862 7.4862 7.4862 7.5898 7.5898 7.5898 7.5898 7.6375 7.6375 7.6375 7.6375 8.2191 8.2191 8.2191 8.2191 8.2519 8.2519 8.2519 8.2519 8.4053 8.4053 8.4053 8.4053 10.0814 10.0814 10.0814 10.0814 10.0888 10.0888 10.0888 10.0888 11.2599 11.2599 11.2599 11.2599 11.5278 11.5278 11.5278 11.5278 11.7506 11.7506 11.7506 11.7506 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 0.9992 0.9992 0.9986 0.9986 0.9986 0.9986 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 0.2887-0.0000 ( 8814 PWs) bands (ev): -88.8168 -88.8168 -88.8151 -88.8151 -88.7162 -88.7162 -88.7149 -88.7149 -88.6978 -88.6978 -88.6975 -88.6975 -88.6949 -88.6949 -88.6949 -88.6949 1.0193 1.0193 3.2525 3.2525 3.6813 3.6813 4.9070 4.9070 5.8352 5.8352 6.7756 6.7756 6.8489 6.8489 6.9526 6.9526 7.1722 7.1722 7.5045 7.5045 7.6048 7.6048 7.6166 7.6166 8.0848 8.0848 8.1514 8.1514 8.2713 8.2713 8.3876 8.3876 8.4454 8.4454 8.4752 8.4752 9.2013 9.2013 9.3004 9.3004 9.4653 9.4653 9.5591 9.5591 10.2115 10.2115 10.2435 10.2435 10.2980 10.2980 10.3904 10.3904 10.4627 10.4627 11.1576 11.1576 11.8947 11.8947 12.2369 12.2369 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 0.0811 0.0811 0.0083 0.0083 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1537 ( 8819 PWs) bands (ev): -88.8166 -88.8166 -88.8154 -88.8154 -88.7160 -88.7160 -88.7151 -88.7151 -88.6978 -88.6978 -88.6976 -88.6976 -88.6949 -88.6949 -88.6949 -88.6949 1.1820 1.1820 2.4256 2.4256 4.6595 4.6595 5.0341 5.0341 5.6885 5.6885 6.6984 6.6984 6.7458 6.7458 7.0010 7.0010 7.1719 7.1719 7.3626 7.3626 7.6280 7.6280 7.7644 7.7644 8.0635 8.0635 8.1331 8.1331 8.1497 8.1497 8.2184 8.2184 8.4139 8.4139 8.4796 8.4796 8.8664 8.8664 9.1435 9.1435 9.6874 9.6874 9.7574 9.7574 10.1627 10.1627 10.2072 10.2072 10.3352 10.3352 10.5898 10.5898 10.6873 10.6873 11.0436 11.0436 11.7388 11.7388 11.8017 11.8017 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 0.7603 0.7603 0.1078 0.1078 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 0.2887-0.3073 ( 8830 PWs) bands (ev): -88.8161 -88.8161 -88.8159 -88.8159 -88.7155 -88.7155 -88.7155 -88.7155 -88.6977 -88.6977 -88.6977 -88.6977 -88.6949 -88.6949 -88.6949 -88.6949 1.6609 1.6609 1.6609 1.6609 5.3075 5.3075 5.3075 5.3075 5.8670 5.8670 5.8670 5.8670 7.0855 7.0855 7.0855 7.0855 7.1085 7.1085 7.1085 7.1085 7.7966 7.7966 7.7966 7.7966 7.8571 7.8571 7.8571 7.8571 8.2992 8.2992 8.2992 8.2992 8.3286 8.3286 8.3286 8.3286 8.8186 8.8186 8.8186 8.8186 10.0088 10.0088 10.0088 10.0088 10.0330 10.0330 10.0330 10.0330 10.5650 10.5650 10.5650 10.5650 11.1107 11.1107 11.1107 11.1107 11.3821 11.3821 11.3821 11.3821 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 k = 0.0000 0.4330-0.0000 ( 8814 PWs) bands (ev): -88.8167 -88.8167 -88.8151 -88.8151 -88.7134 -88.7134 -88.7124 -88.7124 -88.7007 -88.7007 -88.7000 -88.7000 -88.6949 -88.6949 -88.6949 -88.6949 1.7263 1.7263 3.6435 3.6435 3.7853 3.7853 4.4303 4.4303 5.2126 5.2126 6.2879 6.2879 6.3339 6.3339 6.9208 6.9208 7.2459 7.2459 7.5474 7.5474 7.8016 7.8016 8.0319 8.0319 8.0902 8.0902 8.2030 8.2030 8.3126 8.3126 8.5168 8.5168 8.5392 8.5392 8.6276 8.6276 8.8843 8.8843 9.2257 9.2257 9.2785 9.2785 9.7939 9.7939 9.8449 9.8449 10.1359 10.1359 10.1931 10.1931 10.3022 10.3022 10.4423 10.4423 10.5968 10.5968 11.2947 11.2947 11.4975 11.4975 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 0.9581 0.9581 0.2534 0.2534 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1537 ( 8806 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7132 -88.7132 -88.7126 -88.7126 -88.7006 -88.7006 -88.7002 -88.7002 -88.6949 -88.6949 -88.6949 -88.6949 1.8807 1.8807 3.0249 3.0249 3.9190 3.9190 4.8166 4.8166 5.2344 5.2344 6.1625 6.1625 6.6787 6.6787 6.9806 6.9806 7.2216 7.2216 7.4268 7.4268 7.5807 7.5807 8.0034 8.0034 8.1608 8.1608 8.2282 8.2282 8.3785 8.3785 8.4103 8.4103 8.4834 8.4834 8.5054 8.5054 8.7841 8.7841 9.3082 9.3082 9.5346 9.5346 9.7564 9.7564 9.8733 9.8733 10.1767 10.1767 10.2308 10.2308 10.2673 10.2673 10.3102 10.3102 10.7806 10.7806 11.1643 11.1643 11.3250 11.3250 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 0.5327 0.5327 0.0209 0.0209 0.0015 0.0015 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3073 ( 8802 PWs) bands (ev): -88.8160 -88.8160 -88.8159 -88.8159 -88.7129 -88.7129 -88.7129 -88.7129 -88.7004 -88.7004 -88.7004 -88.7004 -88.6949 -88.6949 -88.6949 -88.6949 2.3302 2.3302 2.3302 2.3302 4.3053 4.3053 4.3053 4.3053 6.0566 6.0566 6.0566 6.0566 6.8053 6.8053 6.8053 6.8053 7.1177 7.1177 7.1177 7.1177 7.9920 7.9920 7.9920 7.9920 8.0747 8.0747 8.0748 8.0748 8.3545 8.3545 8.3545 8.3545 8.4197 8.4197 8.4197 8.4197 9.0005 9.0005 9.0005 9.0005 9.8317 9.8317 9.8317 9.8317 10.0189 10.0189 10.0189 10.0189 10.2070 10.2070 10.2070 10.2070 10.5776 10.5776 10.5776 10.5776 11.1705 11.1705 11.1705 11.1705 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 0.1089 0.1089 0.1089 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8824 PWs) bands (ev): -88.8167 -88.8167 -88.8151 -88.8151 -88.7117 -88.7117 -88.7111 -88.7111 -88.7024 -88.7024 -88.7015 -88.7015 -88.6949 -88.6949 -88.6949 -88.6949 2.5428 2.5428 2.8123 2.8123 3.9199 3.9199 4.8756 4.8756 5.1677 5.1677 5.6072 5.6072 6.1289 6.1289 6.9032 6.9032 7.2865 7.2865 7.5483 7.5483 7.9742 7.9742 8.0375 8.0375 8.2057 8.2057 8.3373 8.3373 8.3877 8.3877 8.5174 8.5174 8.5948 8.5948 8.6282 8.6282 8.8300 8.8300 8.9772 8.9772 9.2511 9.2511 9.5286 9.5286 9.9276 9.9276 10.0152 10.0152 10.1385 10.1385 10.3141 10.3141 10.3408 10.3408 10.7218 10.7218 11.0369 11.0369 11.2328 11.2328 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 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1537 ( 8788 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7116 -88.7116 -88.7111 -88.7111 -88.7023 -88.7023 -88.7016 -88.7016 -88.6949 -88.6949 -88.6949 -88.6949 2.6622 2.6622 2.9855 2.9855 3.5380 3.5380 4.2682 4.2682 5.6675 5.6675 5.7660 5.7660 6.7330 6.7330 6.9654 6.9654 7.0488 7.0488 7.2480 7.2480 7.7909 7.7909 8.1650 8.1650 8.1857 8.1857 8.2842 8.2842 8.4716 8.4716 8.4982 8.4982 8.5579 8.5579 8.5882 8.5882 8.6563 8.6563 9.2379 9.2379 9.3786 9.3786 9.5926 9.5926 9.8982 9.8982 10.0723 10.0723 10.1515 10.1515 10.2136 10.2136 10.3982 10.3982 10.8390 10.8390 10.9168 10.9168 10.9511 10.9511 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 0.9996 0.9996 0.8787 0.8787 0.0700 0.0700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3073 ( 8800 PWs) bands (ev): -88.8160 -88.8160 -88.8158 -88.8158 -88.7113 -88.7113 -88.7113 -88.7113 -88.7019 -88.7019 -88.7019 -88.7019 -88.6949 -88.6949 -88.6949 -88.6949 3.0068 3.0068 3.0069 3.0069 3.5030 3.5030 3.5030 3.5030 6.1018 6.1018 6.1018 6.1018 6.7980 6.7980 6.7980 6.7980 7.1177 7.1177 7.1177 7.1177 7.9584 7.9584 7.9584 7.9584 8.1943 8.1943 8.1943 8.1943 8.3780 8.3780 8.3780 8.3780 8.5251 8.5251 8.5251 8.5251 9.0235 9.0235 9.0235 9.0235 9.6487 9.6487 9.6487 9.6487 9.9649 9.9649 9.9649 9.9649 10.3386 10.3386 10.3386 10.3386 10.4127 10.4127 10.4127 10.4127 10.8877 10.8877 10.8877 10.8877 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 k = 0.1250 0.2165-0.0000 ( 8811 PWs) bands (ev): -88.8168 -88.8168 -88.8151 -88.8151 -88.7169 -88.7169 -88.7155 -88.7155 -88.6971 -88.6971 -88.6969 -88.6969 -88.6949 -88.6949 -88.6949 -88.6949 0.8742 0.8742 3.1666 3.1666 3.5232 3.5232 5.2671 5.2671 5.9881 5.9881 6.7496 6.7496 6.7609 6.7609 6.9734 6.9734 7.3405 7.3405 7.4032 7.4032 7.5338 7.5338 7.8638 7.8638 7.8955 7.8955 8.1218 8.1218 8.2983 8.2983 8.3423 8.3423 8.4131 8.4131 8.4534 8.4534 9.1961 9.1961 9.3606 9.3606 9.3906 9.3906 9.6479 9.6479 10.1568 10.1568 10.2527 10.2527 10.3204 10.3204 10.4925 10.4925 10.5137 10.5137 11.4493 11.4493 12.2379 12.2379 12.3268 12.3268 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 0.8306 0.8306 0.0042 0.0042 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 = 0.1250 0.2165 0.1537 ( 8825 PWs) bands (ev): -88.8166 -88.8166 -88.8154 -88.8154 -88.7167 -88.7167 -88.7157 -88.7157 -88.6971 -88.6971 -88.6970 -88.6970 -88.6949 -88.6949 -88.6949 -88.6949 1.0382 1.0382 2.2967 2.2967 4.5646 4.5646 5.3740 5.3740 5.9346 5.9346 6.5577 6.5577 6.6605 6.6605 7.1397 7.1397 7.1628 7.1628 7.4417 7.4417 7.5250 7.5250 7.8667 7.8667 7.9518 7.9518 8.0737 8.0737 8.1402 8.1402 8.2646 8.2646 8.3668 8.3668 8.4622 8.4622 8.8258 8.8258 9.0512 9.0512 9.7218 9.7218 9.8110 9.8110 10.1403 10.1403 10.2387 10.2387 10.4364 10.4364 10.6740 10.6740 10.7494 10.7494 11.2716 11.2716 11.9013 11.9013 11.9284 11.9284 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 0.9429 0.9429 0.0118 0.0118 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 = 0.1250 0.2165-0.3073 ( 8826 PWs) bands (ev): -88.8161 -88.8161 -88.8159 -88.8159 -88.7162 -88.7162 -88.7162 -88.7162 -88.6970 -88.6970 -88.6970 -88.6970 -88.6949 -88.6949 -88.6949 -88.6949 1.5216 1.5216 1.5217 1.5217 5.6506 5.6506 5.6518 5.6518 5.7587 5.7587 5.7610 5.7610 6.8325 6.8325 6.8346 6.8346 7.3925 7.3925 7.4137 7.4137 7.7319 7.7319 7.7481 7.7481 7.8174 7.8174 7.8306 7.8306 8.2510 8.2510 8.2612 8.2612 8.3324 8.3324 8.3363 8.3363 8.7133 8.7133 8.7142 8.7142 10.0217 10.0217 10.0243 10.0243 10.0518 10.0518 10.0596 10.0596 10.8069 10.8069 10.8317 10.8317 11.0260 11.0260 11.0488 11.0488 11.6040 11.6040 11.6228 11.6228 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 0.9999 0.9999 0.9998 0.9998 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 = 0.1250 0.3608-0.0000 ( 8814 PWs) bands (ev): -88.8168 -88.8168 -88.8151 -88.8151 -88.7143 -88.7143 -88.7132 -88.7132 -88.6997 -88.6997 -88.6992 -88.6992 -88.6949 -88.6949 -88.6949 -88.6949 1.4475 1.4475 3.5009 3.5009 4.1408 4.1408 4.3756 4.3756 5.3140 5.3140 6.1928 6.1928 6.5395 6.5395 6.6288 6.6288 7.5352 7.5352 7.5972 7.5972 7.8560 7.8560 7.9146 7.9146 8.1775 8.1775 8.1839 8.1839 8.2359 8.2359 8.4493 8.4493 8.4953 8.4953 8.5136 8.5136 9.0025 9.0025 9.3461 9.3461 9.4034 9.4034 9.6364 9.6364 10.0588 10.0588 10.1024 10.1024 10.2488 10.2488 10.3346 10.3346 10.4862 10.4862 10.6540 10.6540 11.4073 11.4073 11.7932 11.7932 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 0.9998 0.9998 0.9963 0.9963 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1537 ( 8818 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7142 -88.7142 -88.7134 -88.7134 -88.6997 -88.6997 -88.6993 -88.6993 -88.6949 -88.6949 -88.6949 -88.6949 1.6057 1.6057 2.7968 2.7968 4.4934 4.4934 4.9579 4.9579 5.2405 5.2405 6.0114 6.0114 6.3106 6.3106 6.9896 6.9896 7.3373 7.3373 7.5741 7.5741 7.8068 7.8068 7.9285 7.9285 8.1415 8.1415 8.2312 8.2312 8.2868 8.2868 8.3182 8.3182 8.4349 8.4349 8.5066 8.5066 8.8515 8.8515 9.3905 9.3905 9.6196 9.6196 9.6752 9.6752 10.0030 10.0030 10.1192 10.1192 10.2062 10.2062 10.3244 10.3244 10.4797 10.4797 10.7512 10.7512 11.2222 11.2222 11.8211 11.8211 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 0.9873 0.9873 0.1152 0.1152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3073 ( 8818 PWs) bands (ev): -88.8160 -88.8160 -88.8159 -88.8159 -88.7138 -88.7138 -88.7138 -88.7138 -88.6995 -88.6995 -88.6995 -88.6995 -88.6949 -88.6949 -88.6949 -88.6949 2.0687 2.0687 2.0691 2.0691 4.8357 4.8357 4.8361 4.8361 5.8199 5.8199 5.8208 5.8208 6.4862 6.4862 6.4870 6.4870 7.4360 7.4360 7.4476 7.4476 7.8860 7.8860 7.8860 7.8860 8.1525 8.1525 8.1741 8.1741 8.2987 8.2987 8.2987 8.2987 8.3950 8.3950 8.4076 8.4076 9.0111 9.0111 9.0145 9.0145 9.8965 9.8965 9.8972 9.8972 9.9891 9.9891 9.9907 9.9907 10.2644 10.2644 10.2833 10.2833 10.5652 10.5652 10.5887 10.5887 11.4808 11.4808 11.4856 11.4856 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 0.0018 0.0018 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 8814 PWs) bands (ev): -88.8167 -88.8167 -88.8151 -88.8151 -88.7117 -88.7117 -88.7111 -88.7111 -88.7024 -88.7024 -88.7015 -88.7015 -88.6949 -88.6949 -88.6949 -88.6949 2.2602 2.2602 3.3219 3.3219 3.8901 3.8901 4.8727 4.8727 4.9547 4.9547 5.7008 5.7008 5.9964 5.9964 6.4448 6.4448 7.6905 7.6905 7.7048 7.7048 7.9432 7.9432 8.0289 8.0289 8.1950 8.1950 8.2816 8.2816 8.3806 8.3806 8.4954 8.4954 8.5637 8.5637 8.7470 8.7470 8.7869 8.7869 9.0511 9.0511 9.3195 9.3195 9.4243 9.4243 10.0063 10.0063 10.0282 10.0282 10.0920 10.0920 10.3221 10.3221 10.3436 10.3436 10.6566 10.6566 10.9798 10.9798 11.4408 11.4408 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1537 ( 8804 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7116 -88.7116 -88.7111 -88.7111 -88.7023 -88.7023 -88.7016 -88.7016 -88.6949 -88.6949 -88.6949 -88.6949 2.4037 2.4037 3.4156 3.4156 3.4788 3.4788 4.5334 4.5334 5.3209 5.3209 5.6980 5.6980 6.1974 6.1974 6.6877 6.6877 7.5401 7.5401 7.6702 7.6702 7.7359 7.7359 8.0369 8.0369 8.2148 8.2148 8.2815 8.2815 8.4631 8.4631 8.4990 8.4990 8.5905 8.5905 8.6132 8.6132 8.7534 8.7534 9.3104 9.3104 9.3810 9.3810 9.5234 9.5234 9.8933 9.8933 10.0201 10.0201 10.1620 10.1620 10.2509 10.2509 10.3573 10.3573 10.6843 10.6843 10.8815 10.8815 11.2732 11.2732 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 0.7703 0.7703 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3073 ( 8794 PWs) bands (ev): -88.8160 -88.8160 -88.8158 -88.8158 -88.7113 -88.7113 -88.7113 -88.7113 -88.7019 -88.7019 -88.7019 -88.7019 -88.6949 -88.6949 -88.6949 -88.6949 2.8141 2.8141 2.8155 2.8155 3.9022 3.9022 3.9028 3.9028 5.6990 5.6990 5.6993 5.6993 6.5468 6.5468 6.5504 6.5504 7.5437 7.5437 7.5559 7.5559 7.8220 7.8220 7.8313 7.8313 8.3004 8.3004 8.3193 8.3193 8.3976 8.3976 8.4014 8.4014 8.5798 8.5798 8.5902 8.5902 9.0414 9.0414 9.0480 9.0480 9.6144 9.6144 9.6253 9.6253 9.9392 9.9392 9.9471 9.9471 10.2754 10.2754 10.2785 10.2785 10.3451 10.3451 10.3454 10.3454 11.0833 11.0833 11.0920 11.0920 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 0.0008 0.0008 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8809 PWs) bands (ev): -88.8167 -88.8167 -88.8151 -88.8151 -88.7117 -88.7117 -88.7111 -88.7111 -88.7024 -88.7024 -88.7015 -88.7015 -88.6949 -88.6949 -88.6949 -88.6949 2.1300 2.1300 3.8611 3.8611 3.8926 3.8926 4.4908 4.4908 4.8359 4.8359 5.7151 5.7151 5.9771 5.9771 6.3878 6.3878 7.3345 7.3345 7.9617 7.9617 8.0227 8.0227 8.1808 8.1808 8.3124 8.3124 8.3366 8.3366 8.3719 8.3719 8.4974 8.4974 8.5385 8.5385 8.5638 8.5638 8.7396 8.7396 9.2134 9.2134 9.2449 9.2449 9.5145 9.5145 9.8567 9.8567 10.0851 10.0851 10.2029 10.2029 10.2753 10.2753 10.3932 10.3932 10.5954 10.5954 10.7175 10.7175 12.1095 12.1095 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 0.9990 0.9990 0.1422 0.1422 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1537 ( 8810 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7116 -88.7116 -88.7111 -88.7111 -88.7023 -88.7023 -88.7016 -88.7016 -88.6949 -88.6949 -88.6949 -88.6949 2.2778 2.2778 3.3469 3.3469 4.0233 4.0233 4.5907 4.5907 5.0708 5.0708 5.6373 5.6373 5.6612 5.6612 6.9183 6.9183 7.2730 7.2730 7.7553 7.7553 8.0139 8.0139 8.0608 8.0608 8.3226 8.3226 8.3693 8.3693 8.3971 8.3971 8.5135 8.5135 8.5800 8.5800 8.6125 8.6125 8.7279 8.7279 9.2762 9.2762 9.4794 9.4794 9.6039 9.6039 9.8627 9.8627 9.9022 9.9022 10.1903 10.1903 10.2428 10.2428 10.3667 10.3667 10.5057 10.5057 10.8460 10.8460 11.6545 11.6545 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 0.2953 0.2953 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3073 ( 8792 PWs) bands (ev): -88.8160 -88.8160 -88.8158 -88.8158 -88.7113 -88.7113 -88.7113 -88.7113 -88.7019 -88.7019 -88.7019 -88.7019 -88.6949 -88.6949 -88.6949 -88.6949 2.7035 2.7035 2.7051 2.7051 4.3915 4.3915 4.3919 4.3919 5.1289 5.1289 5.1298 5.1298 6.5446 6.5446 6.5472 6.5472 7.4748 7.4748 7.4925 7.4925 8.0371 8.0371 8.0414 8.0414 8.3417 8.3417 8.3529 8.3529 8.4319 8.4319 8.4462 8.4462 8.5923 8.5923 8.6097 8.6097 9.0670 9.0670 9.0684 9.0684 9.6507 9.6507 9.6698 9.6698 9.8637 9.8637 9.8731 9.8731 10.1835 10.1835 10.2027 10.2027 10.2865 10.2865 10.3123 10.3123 11.2750 11.2750 11.2837 11.2837 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 0.4085 0.4085 0.1443 0.1443 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8788 PWs) bands (ev): -88.8167 -88.8167 -88.8151 -88.8151 -88.7099 -88.7099 -88.7098 -88.7098 -88.7041 -88.7041 -88.7028 -88.7028 -88.6949 -88.6949 -88.6949 -88.6949 2.8311 2.8311 3.2664 3.2664 4.1094 4.1094 4.1370 4.1370 5.3870 5.3870 5.4256 5.4256 5.8177 5.8177 6.1280 6.1280 6.9908 6.9908 8.1672 8.1672 8.2357 8.2357 8.2606 8.2606 8.3299 8.3299 8.3710 8.3710 8.4524 8.4524 8.4554 8.4554 8.6186 8.6186 8.6299 8.6299 8.7931 8.7931 8.8529 8.8529 9.1794 9.1794 9.6223 9.6223 9.6519 9.6519 9.9782 9.9782 10.1009 10.1009 10.2955 10.2955 10.3321 10.3321 10.5298 10.5298 10.6873 10.6873 12.3437 12.3437 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 0.9967 0.9967 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1537 ( 8796 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7099 -88.7099 -88.7098 -88.7098 -88.7039 -88.7039 -88.7030 -88.7030 -88.6949 -88.6949 -88.6949 -88.6949 2.9447 2.9447 3.4363 3.4363 3.7612 3.7612 4.2581 4.2581 4.7761 4.7761 5.3986 5.3986 5.8752 5.8752 6.7655 6.7655 7.2643 7.2643 7.6342 7.6342 8.1874 8.1874 8.2066 8.2066 8.3142 8.3142 8.4181 8.4181 8.4554 8.4554 8.5455 8.5455 8.6393 8.6393 8.6538 8.6538 8.8618 8.8618 9.2458 9.2458 9.2983 9.2983 9.5744 9.5744 9.7126 9.7126 9.9172 9.9172 9.9786 9.9786 10.3178 10.3178 10.3375 10.3375 10.3921 10.3921 10.8040 10.8040 11.5017 11.5017 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 k = 0.2500 0.5774-0.3073 ( 8812 PWs) bands (ev): -88.8160 -88.8160 -88.8158 -88.8158 -88.7098 -88.7098 -88.7098 -88.7098 -88.7035 -88.7035 -88.7034 -88.7034 -88.6949 -88.6949 -88.6949 -88.6949 3.2707 3.2707 3.2758 3.2758 3.9181 3.9181 3.9226 3.9226 4.7887 4.7887 4.7901 4.7901 6.7012 6.7012 6.7074 6.7074 7.3933 7.3933 7.4149 7.4149 8.0852 8.0852 8.0891 8.0891 8.4170 8.4170 8.4201 8.4201 8.4699 8.4699 8.4745 8.4745 8.7041 8.7041 8.7187 8.7187 9.2086 9.2086 9.2344 9.2344 9.4728 9.4728 9.5094 9.5094 9.8020 9.8020 9.8112 9.8112 9.9704 9.9704 10.0060 10.0060 10.4097 10.4097 10.4458 10.4458 11.0226 11.0226 11.0384 11.0384 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 k = 0.0000 0.1443-0.1537 ( 8836 PWs) bands (ev): -88.8166 -88.8166 -88.8154 -88.8154 -88.7182 -88.7182 -88.7170 -88.7170 -88.6957 -88.6957 -88.6956 -88.6956 -88.6949 -88.6949 -88.6949 -88.6949 0.7471 0.7471 2.0314 2.0314 4.3501 4.3501 6.0071 6.0071 6.4651 6.4651 6.7418 6.7418 6.9688 6.9688 7.1611 7.1611 7.2135 7.2135 7.2822 7.2822 7.3764 7.3764 7.6677 7.6677 7.8065 7.8065 7.9421 7.9421 8.2034 8.2034 8.2433 8.2433 8.3244 8.3244 8.3368 8.3368 8.6748 8.6748 8.7356 8.7356 9.8521 9.8521 9.9080 9.9080 10.1964 10.1964 10.2145 10.2145 10.6337 10.6337 10.9816 10.9816 11.1670 11.1670 11.6726 11.6726 12.1223 12.1223 12.4708 12.4708 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 0.2108 0.2108 0.0659 0.0659 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 0.2887-0.1537 ( 8819 PWs) bands (ev): -88.8166 -88.8166 -88.8154 -88.8154 -88.7160 -88.7160 -88.7151 -88.7151 -88.6978 -88.6978 -88.6976 -88.6976 -88.6949 -88.6949 -88.6949 -88.6949 1.1820 1.1820 2.4256 2.4256 4.6595 4.6595 5.0341 5.0341 5.6885 5.6885 6.6984 6.6984 6.7458 6.7458 7.0010 7.0010 7.1719 7.1719 7.3626 7.3626 7.6280 7.6280 7.7644 7.7644 8.0635 8.0635 8.1331 8.1331 8.1497 8.1497 8.2184 8.2184 8.4139 8.4139 8.4796 8.4796 8.8664 8.8664 9.1435 9.1435 9.6874 9.6874 9.7574 9.7574 10.1627 10.1627 10.2072 10.2072 10.3352 10.3352 10.5898 10.5898 10.6873 10.6873 11.0436 11.0436 11.7388 11.7388 11.8017 11.8017 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 0.7603 0.7603 0.1078 0.1078 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 0.4330-0.1537 ( 8806 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7132 -88.7132 -88.7126 -88.7126 -88.7006 -88.7006 -88.7002 -88.7002 -88.6949 -88.6949 -88.6949 -88.6949 1.8807 1.8807 3.0249 3.0249 3.9190 3.9190 4.8166 4.8166 5.2344 5.2344 6.1625 6.1625 6.6787 6.6787 6.9806 6.9806 7.2216 7.2216 7.4268 7.4268 7.5807 7.5807 8.0034 8.0034 8.1608 8.1608 8.2282 8.2282 8.3785 8.3785 8.4103 8.4103 8.4834 8.4834 8.5054 8.5054 8.7841 8.7841 9.3082 9.3082 9.5346 9.5346 9.7564 9.7564 9.8733 9.8733 10.1767 10.1767 10.2308 10.2308 10.2673 10.2673 10.3102 10.3102 10.7806 10.7806 11.1643 11.1643 11.3250 11.3250 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 0.5327 0.5327 0.0209 0.0209 0.0015 0.0015 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1537 ( 8818 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7142 -88.7142 -88.7134 -88.7134 -88.6997 -88.6997 -88.6993 -88.6993 -88.6949 -88.6949 -88.6949 -88.6949 1.6057 1.6057 2.7968 2.7968 4.4934 4.4934 4.9579 4.9579 5.2405 5.2405 6.0114 6.0114 6.3106 6.3106 6.9896 6.9896 7.3373 7.3373 7.5741 7.5741 7.8068 7.8068 7.9285 7.9285 8.1415 8.1415 8.2312 8.2312 8.2868 8.2868 8.3182 8.3182 8.4349 8.4349 8.5066 8.5066 8.8515 8.8515 9.3905 9.3905 9.6196 9.6196 9.6752 9.6752 10.0030 10.0030 10.1192 10.1192 10.2062 10.2062 10.3244 10.3244 10.4797 10.4797 10.7512 10.7512 11.2222 11.2222 11.8211 11.8211 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 0.9873 0.9873 0.1152 0.1152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1537 ( 8804 PWs) bands (ev): -88.8165 -88.8165 -88.8154 -88.8154 -88.7116 -88.7116 -88.7111 -88.7111 -88.7023 -88.7023 -88.7016 -88.7016 -88.6949 -88.6949 -88.6949 -88.6949 2.4037 2.4037 3.4156 3.4156 3.4788 3.4788 4.5334 4.5334 5.3209 5.3209 5.6980 5.6980 6.1974 6.1974 6.6877 6.6877 7.5401 7.5401 7.6702 7.6702 7.7359 7.7359 8.0369 8.0369 8.2148 8.2148 8.2815 8.2815 8.4631 8.4631 8.4990 8.4990 8.5905 8.5905 8.6132 8.6132 8.7534 8.7534 9.3104 9.3104 9.3810 9.3810 9.5234 9.5234 9.8933 9.8933 10.0201 10.0201 10.1620 10.1620 10.2509 10.2509 10.3573 10.3573 10.6843 10.6843 10.8815 10.8815 11.2732 11.2732 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 0.7703 0.7703 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1784 ev ! total energy = -480.65237341 Ry Harris-Foulkes estimate = -480.65237341 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.26858846 Ry hartree contribution = 81.68859936 Ry xc contribution = -169.04712788 Ry ewald contribution = -270.02447734 Ry smearing contrib. (-TS) = -0.00077910 Ry convergence has been achieved in 12 iterations Writing output data file Be2Fe.save init_run : 6.40s CPU 6.59s WALL ( 1 calls) electrons : 137.07s CPU 140.25s WALL ( 1 calls) Called by init_run: wfcinit : 5.69s CPU 5.77s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 115.29s CPU 116.37s WALL ( 12 calls) sum_band : 19.56s CPU 20.61s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.21s WALL ( 13 calls) newd : 1.88s CPU 2.95s WALL ( 13 calls) mix_rho : 0.13s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.50s WALL ( 875 calls) cegterg : 109.67s CPU 110.58s WALL ( 420 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.33s WALL ( 420 calls) addusdens : 1.51s CPU 2.42s WALL ( 12 calls) Called by *egterg: h_psi : 77.07s CPU 77.81s WALL ( 1751 calls) s_psi : 5.97s CPU 6.03s WALL ( 1751 calls) g_psi : 0.20s CPU 0.17s WALL ( 1296 calls) cdiaghg : 17.31s CPU 17.47s WALL ( 1716 calls) cegterg:over : 4.50s CPU 4.54s WALL ( 1296 calls) cegterg:upda : 4.24s CPU 4.24s WALL ( 1296 calls) cegterg:last : 1.46s CPU 1.49s WALL ( 420 calls) cdiaghg:chol : 1.05s CPU 1.03s WALL ( 1716 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 1716 calls) cdiaghg:para : 1.23s CPU 1.24s WALL ( 3432 calls) Called by h_psi: h_psi:vloc : 64.96s CPU 65.61s WALL ( 1751 calls) h_psi:vnl : 11.74s CPU 11.85s WALL ( 1751 calls) add_vuspsi : 6.05s CPU 6.03s WALL ( 1751 calls) General routines calbec : 7.64s CPU 7.81s WALL ( 2171 calls) fft : 0.63s CPU 0.65s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 69.49s CPU 70.09s WALL ( 437208 calls) interpolate : 0.16s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 23.41s CPU 23.18s WALL ( 437695 calls) PWSCF : 2m28.45s CPU 2m33.15s WALL This run was terminated on: 14:23:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=