Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:21:30 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 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 107 39 11 8763 1972 294 Max 108 40 13 8772 2000 301 Sum 3853 1417 409 315567 71451 10671 bravais-lattice index = 14 lattice parameter (alat) = 8.0105 a.u. unit-cell volume = 727.0233 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 8.010548 celldm(2)= 1.000000 celldm(3)= 1.633168 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 1.633168 ) 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 0.612307 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 Mn 15.00 54.93800 Mn( 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 0.1530767), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3061534), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1530767), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3061534), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1530767), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3061534), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1530767), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3061534), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1530767), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3061534), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1530767), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3061534), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1530767), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3061534), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1530767), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3061534), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1530767), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3061534), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1530767), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3061534), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1530767), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1530767), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1530767), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1530767), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1530767), 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: 315567 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 71451 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 528, 110) NL pseudopotentials 1.00 Mb ( 264, 248) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 8765) G-vector shells 0.03 Mb ( 3984) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 528, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.83 Mb ( 248, 2, 110) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 91.99668, renormalised to 92.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 24.8 secs total energy = -1050.86305733 Ry Harris-Foulkes estimate = -1056.32898947 Ry estimated scf accuracy < 6.49233054 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-03, avg # of iterations = 4.5 total cpu time spent up to now is 47.8 secs total energy = -1047.09861983 Ry Harris-Foulkes estimate = -1069.18563468 Ry estimated scf accuracy < 85.42643257 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-03, avg # of iterations = 3.1 total cpu time spent up to now is 65.8 secs total energy = -1055.17134854 Ry Harris-Foulkes estimate = -1055.20194429 Ry estimated scf accuracy < 0.08114870 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-05, avg # of iterations = 4.1 total cpu time spent up to now is 86.4 secs total energy = -1055.21302609 Ry Harris-Foulkes estimate = -1055.22229195 Ry estimated scf accuracy < 0.01990015 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 5.5 total cpu time spent up to now is 106.5 secs total energy = -1055.15831341 Ry Harris-Foulkes estimate = -1055.28909157 Ry estimated scf accuracy < 2.72253910 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 4.8 total cpu time spent up to now is 124.8 secs total energy = -1055.22027097 Ry Harris-Foulkes estimate = -1055.22031850 Ry estimated scf accuracy < 0.00009102 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-08, avg # of iterations = 4.8 total cpu time spent up to now is 148.1 secs total energy = -1055.22037500 Ry Harris-Foulkes estimate = -1055.22038108 Ry estimated scf accuracy < 0.00002058 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.1 total cpu time spent up to now is 161.5 secs total energy = -1055.22037737 Ry Harris-Foulkes estimate = -1055.22037783 Ry estimated scf accuracy < 0.00000122 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.8 total cpu time spent up to now is 176.7 secs total energy = -1055.22037760 Ry Harris-Foulkes estimate = -1055.22037776 Ry estimated scf accuracy < 0.00000055 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-10, avg # of iterations = 2.2 total cpu time spent up to now is 190.3 secs total energy = -1055.22037767 Ry Harris-Foulkes estimate = -1055.22037768 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.3 total cpu time spent up to now is 206.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8977 PWs) bands (ev): -86.2548 -86.2548 -86.2520 -86.2520 -86.1943 -86.1943 -86.1915 -86.1915 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -66.1461 -66.1461 -66.1386 -66.1386 -66.0913 -66.0913 -66.0819 -66.0819 -35.9280 -35.9280 -35.9127 -35.9127 -35.8125 -35.8125 -35.7903 -35.7903 -34.7692 -34.7692 -34.7601 -34.7601 -34.6870 -34.6870 -34.6304 -34.6304 -34.6303 -34.6303 -34.5779 -34.5779 -34.5773 -34.5773 -34.5687 -34.5687 3.0107 3.0107 5.4347 5.4347 5.5718 5.5718 9.0636 9.0636 9.2455 9.2455 9.2660 9.2660 9.3671 9.3671 9.5287 9.5287 9.5537 9.5537 9.6611 9.6611 9.6883 9.6883 9.8281 9.8281 10.5108 10.5108 10.5202 10.5202 10.8751 10.8751 10.9005 10.9005 10.9447 10.9447 10.9659 10.9659 11.4882 11.4882 11.7565 11.7565 12.4083 12.4083 12.4374 12.4374 12.7291 12.7291 13.0438 13.0438 13.0507 13.0507 14.0960 14.0960 14.0964 14.0964 14.4173 14.4173 15.8549 15.8549 15.8903 15.8903 17.1216 17.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 8965 PWs) bands (ev): -86.2544 -86.2544 -86.2524 -86.2524 -86.1939 -86.1939 -86.1919 -86.1919 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -66.1458 -66.1458 -66.1369 -66.1369 -66.0882 -66.0882 -66.0843 -66.0843 -35.9261 -35.9261 -35.9153 -35.9153 -35.8088 -35.8088 -35.7932 -35.7932 -34.7679 -34.7679 -34.7615 -34.7615 -34.6825 -34.6825 -34.6512 -34.6512 -34.6100 -34.6100 -34.5820 -34.5820 -34.5759 -34.5759 -34.5698 -34.5698 3.1769 3.1769 4.4551 4.4551 6.7440 6.7440 8.9683 8.9683 9.2831 9.2831 9.3039 9.3039 9.4607 9.4607 9.4777 9.4777 9.5026 9.5026 9.5623 9.5623 9.7792 9.7792 9.8053 9.8053 10.4952 10.4952 10.5069 10.5069 10.7377 10.7377 10.7442 10.7442 10.8420 10.8420 10.8589 10.8589 11.1919 11.1919 11.2365 11.2365 12.6269 12.6269 12.6480 12.6480 13.0075 13.0075 13.0117 13.0117 13.3784 13.3784 14.3419 14.3419 14.3456 14.3456 14.4047 14.4047 15.6249 15.6249 15.6419 15.6419 17.1265 17.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6919 0.6919 0.3231 0.3231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3062 ( 8978 PWs) bands (ev): -86.2536 -86.2536 -86.2533 -86.2533 -86.1929 -86.1929 -86.1929 -86.1929 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -86.1715 -66.1408 -66.1408 -66.1407 -66.1407 -66.0879 -66.0879 -66.0878 -66.0878 -35.9211 -35.9211 -35.9210 -35.9210 -35.8007 -35.8007 -35.8006 -35.8006 -34.7648 -34.7648 -34.7648 -34.7648 -34.6698 -34.6698 -34.6697 -34.6697 -34.5932 -34.5932 -34.5931 -34.5931 -34.5728 -34.5728 -34.5728 -34.5728 3.6672 3.6672 3.6672 3.6672 8.0368 8.0368 8.0368 8.0368 9.3713 9.3713 9.3713 9.3713 9.3929 9.3929 9.3929 9.3929 9.5520 9.5520 9.5520 9.5520 10.1121 10.1121 10.1121 10.1121 10.1391 10.1391 10.1391 10.1391 10.7472 10.7472 10.7472 10.7472 10.7660 10.7660 10.7660 10.7660 10.8947 10.8947 10.8947 10.8947 12.8815 12.8815 12.8815 12.8815 12.8872 12.8872 12.8872 12.8872 14.1005 14.1005 14.1005 14.1005 14.9759 14.9759 14.9759 14.9759 14.9806 14.9806 14.9806 14.9806 17.2271 17.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 8936 PWs) bands (ev): -86.2548 -86.2548 -86.2520 -86.2520 -86.1936 -86.1936 -86.1909 -86.1909 -86.1723 -86.1723 -86.1722 -86.1722 -86.1715 -86.1715 -86.1715 -86.1715 -66.1429 -66.1429 -66.1322 -66.1322 -66.0919 -66.0919 -66.0826 -66.0826 -35.9246 -35.9246 -35.9090 -35.9090 -35.8168 -35.8168 -35.7949 -35.7949 -34.7647 -34.7647 -34.7566 -34.7566 -34.6887 -34.6887 -34.6359 -34.6359 -34.6286 -34.6286 -34.5793 -34.5793 -34.5757 -34.5757 -34.5693 -34.5693 3.1598 3.1598 5.5144 5.5144 5.7384 5.7384 8.3020 8.3020 9.0162 9.0162 9.2982 9.2982 9.4579 9.4579 9.5367 9.5367 9.6273 9.6273 9.6608 9.6608 9.8483 9.8483 9.8728 9.8728 10.6053 10.6053 10.6125 10.6125 10.8715 10.8715 10.9160 10.9160 10.9387 10.9387 10.9769 10.9769 11.6885 11.6885 11.9056 11.9056 12.1504 12.1504 12.3072 12.3072 12.8405 12.8405 13.0836 13.0836 13.1207 13.1207 13.7611 13.7611 13.8499 13.8499 14.3675 14.3675 15.6099 15.6099 16.0209 16.0209 16.1172 16.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1531 ( 8969 PWs) bands (ev): -86.2544 -86.2544 -86.2524 -86.2524 -86.1932 -86.1932 -86.1913 -86.1913 -86.1723 -86.1723 -86.1722 -86.1722 -86.1715 -86.1715 -86.1715 -86.1715 -66.1441 -66.1441 -66.1360 -66.1360 -66.0904 -66.0904 -66.0856 -66.0856 -35.9226 -35.9226 -35.9117 -35.9117 -35.8132 -35.8132 -35.7979 -35.7979 -34.7637 -34.7637 -34.7579 -34.7579 -34.6841 -34.6841 -34.6531 -34.6531 -34.6120 -34.6120 -34.5836 -34.5836 -34.5748 -34.5748 -34.5699 -34.5699 3.3246 3.3246 4.5883 4.5883 6.8467 6.8467 8.3893 8.3893 8.9023 8.9023 9.2110 9.2110 9.3354 9.3354 9.5465 9.5465 9.6192 9.6192 9.7238 9.7238 9.8035 9.8035 10.0783 10.0783 10.4040 10.4040 10.5897 10.5897 10.7257 10.7257 10.8290 10.8290 10.8735 10.8735 10.8994 10.8994 11.3231 11.3231 11.3536 11.3536 12.5125 12.5125 12.5620 12.5620 13.0221 13.0221 13.0361 13.0361 13.4145 13.4145 13.9127 13.9127 14.0551 14.0551 14.4269 14.4269 15.0803 15.0803 15.4214 15.4214 16.5127 16.5127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3062 ( 8978 PWs) bands (ev): -86.2535 -86.2535 -86.2533 -86.2533 -86.1922 -86.1922 -86.1922 -86.1922 -86.1722 -86.1722 -86.1722 -86.1722 -86.1715 -86.1715 -86.1715 -86.1715 -66.1407 -66.1407 -66.1406 -66.1406 -66.0882 -66.0882 -66.0880 -66.0880 -35.9176 -35.9176 -35.9175 -35.9175 -35.8052 -35.8052 -35.8052 -35.8052 -34.7609 -34.7609 -34.7609 -34.7609 -34.6714 -34.6714 -34.6713 -34.6713 -34.5953 -34.5953 -34.5953 -34.5953 -34.5721 -34.5721 -34.5721 -34.5721 3.8101 3.8101 3.8101 3.8101 8.0888 8.0888 8.0888 8.0888 8.6863 8.6863 8.6863 8.6863 9.4322 9.4322 9.4322 9.4322 9.9862 9.9862 9.9862 9.9862 10.0131 10.0131 10.0131 10.0131 10.1481 10.1481 10.1481 10.1481 10.7915 10.7915 10.7915 10.7915 10.8521 10.8521 10.8521 10.8521 10.9773 10.9773 10.9773 10.9773 12.8610 12.8610 12.8611 12.8611 12.8703 12.8703 12.8703 12.8703 14.1302 14.1302 14.1302 14.1302 14.4173 14.4173 14.4173 14.4173 14.6440 14.6440 14.6441 14.6441 17.1473 17.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8984 PWs) bands (ev): -86.2546 -86.2546 -86.2520 -86.2520 -86.1914 -86.1914 -86.1891 -86.1891 -86.1744 -86.1744 -86.1741 -86.1741 -86.1715 -86.1715 -86.1715 -86.1715 -66.1401 -66.1401 -66.1293 -66.1293 -66.0977 -66.0977 -66.0920 -66.0920 -35.9150 -35.9150 -35.8988 -35.8988 -35.8289 -35.8289 -35.8078 -35.8078 -34.7538 -34.7538 -34.7473 -34.7473 -34.6924 -34.6924 -34.6487 -34.6487 -34.6260 -34.6260 -34.5835 -34.5835 -34.5779 -34.5779 -34.5660 -34.5660 3.5982 3.5982 5.7455 5.7455 6.2194 6.2194 7.3554 7.3554 8.2937 8.2937 9.2022 9.2022 9.2609 9.2609 9.3387 9.3387 9.6210 9.6210 9.9472 9.9472 9.9647 9.9647 10.1125 10.1125 10.5874 10.5874 10.7207 10.7207 10.8993 10.8993 11.0226 11.0226 11.0271 11.0271 11.1084 11.1084 11.7238 11.7238 12.0131 12.0131 12.0271 12.0271 12.2185 12.2185 12.9156 12.9156 13.1036 13.1036 13.1799 13.1799 13.2956 13.2956 13.4040 13.4040 13.9252 13.9252 14.8841 14.8841 14.9807 14.9807 15.0774 15.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1531 ( 8967 PWs) bands (ev): -86.2543 -86.2543 -86.2524 -86.2524 -86.1911 -86.1911 -86.1894 -86.1894 -86.1744 -86.1744 -86.1741 -86.1741 -86.1715 -86.1715 -86.1715 -86.1715 -66.1389 -66.1389 -66.1302 -66.1302 -66.0957 -66.0957 -66.0909 -66.0909 -35.9130 -35.9130 -35.9017 -35.9017 -35.8253 -35.8253 -35.8105 -35.8105 -34.7531 -34.7531 -34.7484 -34.7484 -34.6877 -34.6877 -34.6594 -34.6594 -34.6160 -34.6160 -34.5896 -34.5896 -34.5743 -34.5743 -34.5669 -34.5669 3.7583 3.7583 4.9698 4.9698 7.1325 7.1325 7.4840 7.4840 8.1299 8.1299 9.1085 9.1085 9.2570 9.2570 9.3927 9.3927 9.6091 9.6091 9.7536 9.7536 10.0154 10.0154 10.2951 10.2951 10.5222 10.5222 10.6943 10.6943 10.7823 10.7823 10.8209 10.8209 11.0009 11.0009 11.0620 11.0620 11.4332 11.4332 11.7049 11.7049 12.3827 12.3827 12.4428 12.4428 13.0158 13.0158 13.0294 13.0294 13.2230 13.2230 13.4671 13.4671 13.5924 13.5924 13.8966 13.8966 14.6328 14.6328 14.6564 14.6564 15.5240 15.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3062 ( 8968 PWs) bands (ev): -86.2535 -86.2535 -86.2532 -86.2532 -86.1902 -86.1902 -86.1902 -86.1902 -86.1743 -86.1743 -86.1743 -86.1743 -86.1715 -86.1715 -86.1715 -86.1715 -66.1348 -66.1348 -66.1347 -66.1347 -66.0932 -66.0932 -66.0930 -66.0930 -35.9078 -35.9078 -35.9078 -35.9078 -35.8175 -35.8175 -35.8174 -35.8174 -34.7510 -34.7510 -34.7510 -34.7510 -34.6754 -34.6754 -34.6753 -34.6753 -34.6015 -34.6015 -34.6015 -34.6015 -34.5699 -34.5699 -34.5699 -34.5699 4.2275 4.2275 4.2275 4.2275 7.7511 7.7511 7.7511 7.7511 8.2974 8.2974 8.2974 8.2974 9.5164 9.5164 9.5164 9.5164 9.5704 9.5704 9.5704 9.5704 10.2669 10.2669 10.2669 10.2669 10.3477 10.3477 10.3477 10.3477 10.8930 10.8930 10.8930 10.8930 10.9114 10.9114 10.9114 10.9114 11.3461 11.3461 11.3461 11.3461 12.8044 12.8044 12.8044 12.8044 12.8267 12.8267 12.8267 12.8267 13.4807 13.4807 13.4807 13.4807 13.9512 13.9512 13.9512 13.9512 14.2861 14.2861 14.2861 14.2861 16.2772 16.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 8938 PWs) bands (ev): -86.2545 -86.2545 -86.2520 -86.2520 -86.1885 -86.1885 -86.1867 -86.1867 -86.1773 -86.1773 -86.1766 -86.1766 -86.1715 -86.1715 -86.1715 -86.1715 -66.1310 -66.1310 -66.1200 -66.1200 -66.1041 -66.1041 -66.0952 -66.0952 -35.9014 -35.9014 -35.8846 -35.8846 -35.8447 -35.8447 -35.8246 -35.8246 -34.7436 -34.7436 -34.7332 -34.7332 -34.6948 -34.6948 -34.6637 -34.6637 -34.6251 -34.6251 -34.5868 -34.5868 -34.5828 -34.5828 -34.5612 -34.5612 4.2966 4.2966 6.0823 6.0823 6.3121 6.3121 6.9491 6.9491 7.6657 7.6657 8.7367 8.7367 8.8534 8.8534 9.3025 9.3025 9.7343 9.7343 10.0459 10.0459 10.1349 10.1349 10.4232 10.4232 10.6930 10.6930 10.7410 10.7410 10.8721 10.8721 11.1149 11.1149 11.1699 11.1699 11.3578 11.3578 11.4305 11.4305 11.6589 11.6589 12.0679 12.0679 12.6094 12.6094 12.7106 12.7106 12.8934 12.8934 13.0582 13.0582 13.1884 13.1884 13.2790 13.2790 13.4730 13.4730 14.2367 14.2367 14.2479 14.2479 14.9347 14.9347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8904 0.8904 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 8948 PWs) bands (ev): -86.2541 -86.2541 -86.2523 -86.2523 -86.1882 -86.1882 -86.1870 -86.1870 -86.1772 -86.1772 -86.1767 -86.1767 -86.1715 -86.1715 -86.1715 -86.1715 -66.1298 -66.1298 -66.1221 -66.1221 -66.1023 -66.1023 -66.0980 -66.0980 -35.8996 -35.8996 -35.8879 -35.8879 -35.8409 -35.8409 -35.8270 -35.8270 -34.7426 -34.7426 -34.7355 -34.7355 -34.6903 -34.6903 -34.6689 -34.6689 -34.6201 -34.6201 -34.5965 -34.5965 -34.5749 -34.5749 -34.5628 -34.5628 4.4457 4.4457 5.5320 5.5320 6.4408 6.4408 7.3091 7.3091 7.6652 7.6652 8.6152 8.6152 9.1515 9.1515 9.3745 9.3745 9.6996 9.6996 9.9066 9.9066 10.0161 10.0161 10.4031 10.4031 10.6804 10.6804 10.6970 10.6970 10.9459 10.9459 11.0833 11.0833 11.0954 11.0954 11.1409 11.1409 11.2947 11.2947 11.8721 11.8721 12.1780 12.1780 12.6027 12.6027 12.7239 12.7239 13.0642 13.0642 13.0915 13.0915 13.1337 13.1337 13.1529 13.1529 13.6611 13.6611 13.9249 13.9249 14.2759 14.2759 15.0940 15.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9303 0.9303 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 8952 PWs) bands (ev): -86.2534 -86.2534 -86.2531 -86.2531 -86.1876 -86.1876 -86.1876 -86.1876 -86.1770 -86.1770 -86.1770 -86.1770 -86.1715 -86.1715 -86.1715 -86.1715 -66.1270 -66.1270 -66.1269 -66.1269 -66.0996 -66.0996 -66.0995 -66.0995 -35.8944 -35.8944 -35.8944 -35.8944 -35.8333 -35.8333 -35.8333 -35.8333 -34.7396 -34.7396 -34.7396 -34.7396 -34.6799 -34.6799 -34.6798 -34.6798 -34.6089 -34.6089 -34.6088 -34.6088 -34.5675 -34.5675 -34.5675 -34.5675 4.8769 4.8769 4.8769 4.8769 6.8177 6.8177 6.8177 6.8177 8.4452 8.4452 8.4452 8.4452 9.3008 9.3008 9.3008 9.3008 9.5572 9.5572 9.5572 9.5572 10.4606 10.4606 10.4606 10.4606 10.4937 10.4937 10.4937 10.4937 10.9653 10.9653 10.9653 10.9653 11.0690 11.0690 11.0690 11.0690 11.4927 11.4927 11.4927 11.4927 12.6260 12.6260 12.6260 12.6260 12.8966 12.8966 12.8966 12.8966 13.0777 13.0777 13.0777 13.0777 13.3606 13.3606 13.3606 13.3606 14.0992 14.0992 14.0992 14.0992 15.5864 15.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7062 0.7062 0.7060 0.7060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8912 PWs) bands (ev): -86.2544 -86.2544 -86.2520 -86.2520 -86.1867 -86.1867 -86.1853 -86.1853 -86.1791 -86.1791 -86.1781 -86.1781 -86.1715 -86.1715 -86.1715 -86.1715 -66.1248 -66.1248 -66.1149 -66.1149 -66.1071 -66.1071 -66.0992 -66.0992 -35.8929 -35.8929 -35.8754 -35.8754 -35.8543 -35.8543 -35.8346 -35.8346 -34.7397 -34.7397 -34.7247 -34.7247 -34.6954 -34.6954 -34.6719 -34.6719 -34.6256 -34.6256 -34.5871 -34.5871 -34.5857 -34.5857 -34.5593 -34.5593 5.0444 5.0444 5.4333 5.4333 6.3073 6.3073 7.3612 7.3612 7.5792 7.5792 8.2122 8.2122 8.6569 8.6569 9.2815 9.2815 9.7970 9.7970 10.0413 10.0413 10.3062 10.3062 10.5136 10.5136 10.7330 10.7330 10.7479 10.7479 10.9913 10.9913 11.1380 11.1380 11.1607 11.1607 11.2692 11.2692 11.3813 11.3813 11.6917 11.6917 12.0249 12.0249 12.3556 12.3556 12.7617 12.7617 12.8406 12.8406 12.9802 12.9802 13.1754 13.1754 13.1852 13.1852 13.5859 13.5859 13.9397 13.9397 13.9662 13.9662 15.0115 15.0115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1531 ( 8934 PWs) bands (ev): -86.2541 -86.2541 -86.2523 -86.2523 -86.1865 -86.1865 -86.1855 -86.1855 -86.1790 -86.1790 -86.1783 -86.1783 -86.1715 -86.1715 -86.1715 -86.1715 -66.1253 -66.1253 -66.1175 -66.1175 -66.1065 -66.1065 -66.1005 -66.1005 -35.8911 -35.8911 -35.8795 -35.8795 -35.8500 -35.8500 -35.8367 -35.8367 -34.7384 -34.7384 -34.7283 -34.7283 -34.6909 -34.6909 -34.6746 -34.6746 -34.6220 -34.6220 -34.5995 -34.5995 -34.5751 -34.5751 -34.5611 -34.5611 5.1563 5.1563 5.6053 5.6053 5.9671 5.9671 6.8434 6.8434 8.0217 8.0217 8.2515 8.2515 9.2546 9.2546 9.3594 9.3594 9.6030 9.6030 9.7452 9.7452 10.1050 10.1050 10.6398 10.6398 10.6473 10.6473 10.6877 10.6877 11.0078 11.0078 11.1305 11.1305 11.2178 11.2178 11.2434 11.2434 11.2508 11.2508 11.8379 11.8379 12.0642 12.0642 12.4004 12.4004 12.8237 12.8237 12.9045 12.9045 12.9865 12.9865 13.1070 13.1070 13.2425 13.2425 13.6828 13.6828 13.7291 13.7291 13.8059 13.8059 15.0852 15.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3062 ( 8920 PWs) bands (ev): -86.2533 -86.2533 -86.2531 -86.2531 -86.1859 -86.1859 -86.1859 -86.1859 -86.1787 -86.1787 -86.1787 -86.1787 -86.1715 -86.1715 -86.1715 -86.1715 -66.1220 -66.1220 -66.1219 -66.1219 -66.1015 -66.1015 -66.1014 -66.1014 -35.8862 -35.8862 -35.8861 -35.8861 -35.8425 -35.8425 -35.8425 -35.8425 -34.7342 -34.7342 -34.7342 -34.7342 -34.6820 -34.6820 -34.6819 -34.6819 -34.6123 -34.6123 -34.6122 -34.6122 -34.5664 -34.5664 -34.5664 -34.5664 5.4800 5.4800 5.4800 5.4800 6.1110 6.1110 6.1110 6.1110 8.4776 8.4776 8.4776 8.4776 9.3073 9.3073 9.3074 9.3074 9.5649 9.5649 9.5649 9.5649 10.3830 10.3830 10.3830 10.3830 10.5987 10.5987 10.5987 10.5987 10.9889 10.9889 10.9889 10.9889 11.2188 11.2188 11.2188 11.2188 11.5494 11.5494 11.5494 11.5494 12.4122 12.4122 12.4122 12.4122 12.8607 12.8607 12.8607 12.8607 13.1836 13.1836 13.1836 13.1836 13.2401 13.2401 13.2401 13.2401 13.7913 13.7913 13.7913 13.7913 15.4162 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 8955 PWs) bands (ev): -86.2547 -86.2547 -86.2520 -86.2520 -86.1921 -86.1921 -86.1897 -86.1897 -86.1737 -86.1737 -86.1735 -86.1735 -86.1715 -86.1715 -86.1715 -86.1715 -66.1399 -66.1399 -66.1299 -66.1299 -66.0966 -66.0966 -66.0870 -66.0870 -35.9180 -35.9180 -35.9021 -35.9021 -35.8251 -35.8251 -35.8038 -35.8038 -34.7572 -34.7572 -34.7503 -34.7503 -34.6910 -34.6910 -34.6446 -34.6446 -34.6270 -34.6270 -34.5831 -34.5831 -34.5765 -34.5765 -34.5667 -34.5667 3.4537 3.4537 5.6706 5.6706 6.0622 6.0622 7.6713 7.6713 8.5010 8.5010 9.1775 9.1775 9.1894 9.1894 9.3098 9.3098 9.7799 9.7799 9.8519 9.8519 9.9241 9.9241 10.2466 10.2466 10.5114 10.5114 10.7060 10.7060 10.9358 10.9358 10.9792 10.9792 10.9984 10.9984 11.0257 11.0257 11.8136 11.8136 12.0020 12.0020 12.0889 12.0889 12.1464 12.1464 12.8838 12.8838 13.0864 13.0864 13.2021 13.2021 13.4116 13.4116 13.4777 13.4777 14.1462 14.1462 15.1121 15.1121 15.2779 15.2779 15.2984 15.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1531 ( 8957 PWs) bands (ev): -86.2543 -86.2543 -86.2524 -86.2524 -86.1917 -86.1917 -86.1900 -86.1900 -86.1737 -86.1737 -86.1735 -86.1735 -86.1715 -86.1715 -86.1715 -86.1715 -66.1398 -66.1398 -66.1323 -66.1323 -66.0932 -66.0932 -66.0885 -66.0885 -35.9160 -35.9160 -35.9049 -35.9049 -35.8215 -35.8215 -35.8065 -35.8065 -34.7564 -34.7564 -34.7513 -34.7513 -34.6864 -34.6864 -34.6570 -34.6570 -34.6155 -34.6155 -34.5867 -34.5867 -34.5766 -34.5766 -34.5664 -34.5664 3.6154 3.6154 4.8459 4.8459 7.0466 7.0466 7.7804 7.7804 8.3929 8.3929 8.9986 8.9986 9.1429 9.1429 9.5037 9.5037 9.6071 9.6071 9.8819 9.8819 9.9078 9.9078 10.3480 10.3480 10.4102 10.4102 10.7029 10.7029 10.7473 10.7473 10.8575 10.8575 10.9354 10.9354 11.0341 11.0341 11.4285 11.4285 11.6194 11.6194 12.4255 12.4255 12.4562 12.4562 12.9562 12.9562 13.0960 13.0960 13.2993 13.2993 13.5763 13.5763 13.6671 13.6671 14.1242 14.1242 14.7625 14.7625 14.7900 14.7900 16.0504 16.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3062 ( 8960 PWs) bands (ev): -86.2535 -86.2535 -86.2532 -86.2532 -86.1909 -86.1909 -86.1909 -86.1909 -86.1736 -86.1736 -86.1736 -86.1736 -86.1715 -86.1715 -86.1715 -86.1715 -66.1366 -66.1366 -66.1365 -66.1365 -66.0906 -66.0906 -66.0905 -66.0905 -35.9110 -35.9110 -35.9108 -35.9108 -35.8137 -35.8137 -35.8135 -35.8135 -34.7554 -34.7554 -34.7527 -34.7527 -34.6744 -34.6744 -34.6733 -34.6733 -34.6047 -34.6047 -34.5933 -34.5933 -34.5763 -34.5763 -34.5663 -34.5663 4.0903 4.0903 4.0905 4.0905 8.0553 8.0553 8.0563 8.0563 8.2154 8.2154 8.2178 8.2178 9.3181 9.3181 9.3182 9.3182 9.7845 9.7845 9.7992 9.7992 10.2354 10.2354 10.2609 10.2609 10.3007 10.3007 10.3055 10.3055 10.8247 10.8247 10.8287 10.8287 10.9332 10.9332 10.9373 10.9373 11.2575 11.2575 11.2593 11.2593 12.7887 12.7887 12.7954 12.7954 12.8494 12.8494 12.8602 12.8602 13.7164 13.7164 13.7342 13.7342 13.9433 13.9433 13.9626 13.9626 14.4483 14.4483 14.4600 14.4600 16.5538 16.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 8953 PWs) bands (ev): -86.2545 -86.2545 -86.2520 -86.2520 -86.1895 -86.1895 -86.1875 -86.1875 -86.1763 -86.1763 -86.1758 -86.1758 -86.1715 -86.1715 -86.1715 -86.1715 -66.1337 -66.1337 -66.1230 -66.1230 -66.1020 -66.1020 -66.0946 -66.0946 -35.9061 -35.9061 -35.8895 -35.8895 -35.8394 -35.8394 -35.8190 -35.8190 -34.7474 -34.7474 -34.7386 -34.7386 -34.6916 -34.6916 -34.6573 -34.6573 -34.6278 -34.6278 -34.5888 -34.5888 -34.5805 -34.5805 -34.5605 -34.5605 4.0226 4.0226 5.9627 5.9627 6.6707 6.6707 6.8449 6.8449 7.8146 7.8146 8.6967 8.6967 8.9545 8.9545 9.0102 9.0102 9.9943 9.9943 10.0222 10.0222 10.2397 10.2397 10.4144 10.4144 10.6921 10.6921 10.7716 10.7716 10.7940 10.7940 11.0675 11.0675 11.1004 11.1004 11.2279 11.2279 11.4680 11.4680 11.8476 11.8476 12.1957 12.1957 12.3882 12.3882 12.8813 12.8813 12.9129 12.9129 13.0600 13.0600 13.2402 13.2402 13.4095 13.4095 13.4705 13.4705 14.1893 14.1893 14.7108 14.7108 14.9895 14.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1531 ( 8955 PWs) bands (ev): -86.2542 -86.2542 -86.2524 -86.2524 -86.1892 -86.1892 -86.1878 -86.1878 -86.1762 -86.1762 -86.1759 -86.1759 -86.1715 -86.1715 -86.1715 -86.1715 -66.1325 -66.1325 -66.1257 -66.1257 -66.1004 -66.1004 -66.0949 -66.0949 -35.9041 -35.9041 -35.8926 -35.8926 -35.8357 -35.8357 -35.8215 -35.8215 -34.7475 -34.7475 -34.7390 -34.7390 -34.6876 -34.6876 -34.6641 -34.6641 -34.6227 -34.6227 -34.5918 -34.5918 -34.5796 -34.5796 -34.5605 -34.5605 4.1768 4.1768 5.3215 5.3215 6.9608 6.9608 7.4211 7.4211 7.7064 7.7064 8.5382 8.5382 8.7510 8.7510 9.3946 9.3946 9.7279 9.7279 10.0238 10.0238 10.2162 10.2162 10.4747 10.4747 10.6890 10.6890 10.7302 10.7302 10.8123 10.8123 10.9877 10.9877 11.0144 11.0144 11.1077 11.1077 11.3652 11.3652 11.9537 11.9537 12.2490 12.2490 12.4968 12.4968 12.8377 12.8377 12.9532 12.9532 13.0622 13.0622 13.2056 13.2056 13.3649 13.3649 13.6544 13.6544 13.9870 13.9870 14.7339 14.7339 15.2477 15.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3062 ( 8962 PWs) bands (ev): -86.2534 -86.2534 -86.2531 -86.2531 -86.1885 -86.1885 -86.1885 -86.1885 -86.1761 -86.1761 -86.1761 -86.1761 -86.1715 -86.1715 -86.1715 -86.1715 -66.1295 -66.1295 -66.1294 -66.1294 -66.0979 -66.0979 -66.0977 -66.0977 -35.8992 -35.8992 -35.8987 -35.8987 -35.8284 -35.8284 -35.8277 -35.8277 -34.7476 -34.7476 -34.7395 -34.7395 -34.6789 -34.6789 -34.6747 -34.6747 -34.6175 -34.6175 -34.5953 -34.5953 -34.5788 -34.5788 -34.5604 -34.5604 4.6253 4.6253 4.6259 4.6259 7.3006 7.3006 7.3008 7.3008 8.2734 8.2734 8.2751 8.2751 8.9519 8.9519 8.9532 8.9532 9.8396 9.8396 9.8494 9.8494 10.3983 10.3983 10.4032 10.4032 10.6296 10.6296 10.6394 10.6394 10.8658 10.8658 10.8683 10.8683 11.0181 11.0181 11.0242 11.0242 11.5114 11.5114 11.5163 11.5163 12.6847 12.6847 12.6896 12.6896 12.8145 12.8145 12.8168 12.8168 13.1549 13.1549 13.1699 13.1699 13.4008 13.4008 13.4190 13.4190 14.3510 14.3510 14.3525 14.3525 15.8256 15.8256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0312 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 8950 PWs) bands (ev): -86.2544 -86.2544 -86.2520 -86.2520 -86.1867 -86.1867 -86.1853 -86.1853 -86.1791 -86.1791 -86.1781 -86.1781 -86.1715 -86.1715 -86.1715 -86.1715 -66.1263 -66.1263 -66.1173 -66.1173 -66.1081 -66.1081 -66.1014 -66.1014 -35.8929 -35.8929 -35.8756 -35.8756 -35.8543 -35.8543 -35.8346 -35.8346 -34.7422 -34.7422 -34.7264 -34.7264 -34.6893 -34.6893 -34.6683 -34.6683 -34.6317 -34.6317 -34.5926 -34.5926 -34.5830 -34.5830 -34.5565 -34.5565 4.8079 4.8079 5.8794 5.8794 6.2912 6.2912 7.3518 7.3518 7.4210 7.4210 8.2593 8.2593 8.5192 8.5192 8.8537 8.8537 10.1841 10.1841 10.1906 10.1906 10.3915 10.3915 10.4417 10.4417 10.6960 10.6960 10.7481 10.7481 10.9749 10.9749 11.1061 11.1061 11.1238 11.1238 11.2918 11.2918 11.5146 11.5146 11.5803 11.5803 12.1011 12.1011 12.2449 12.2449 12.7633 12.7633 12.8601 12.8601 12.9111 12.9111 13.1753 13.1753 13.2166 13.2166 13.5546 13.5546 13.7314 13.7314 14.2921 14.2921 15.0654 15.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1531 ( 8936 PWs) bands (ev): -86.2541 -86.2541 -86.2523 -86.2523 -86.1865 -86.1865 -86.1855 -86.1855 -86.1790 -86.1790 -86.1783 -86.1783 -86.1715 -86.1715 -86.1715 -86.1715 -66.1250 -66.1250 -66.1184 -66.1184 -66.1060 -66.1060 -66.1008 -66.1008 -35.8912 -35.8912 -35.8795 -35.8795 -35.8499 -35.8499 -35.8367 -35.8367 -34.7422 -34.7422 -34.7272 -34.7272 -34.6865 -34.6865 -34.6705 -34.6705 -34.6298 -34.6298 -34.5971 -34.5971 -34.5798 -34.5798 -34.5567 -34.5567 4.9430 4.9430 5.8835 5.8835 6.0278 6.0278 7.0592 7.0592 7.8185 7.8185 8.1151 8.1151 8.6685 8.6685 9.1706 9.1706 9.9294 9.9294 10.1663 10.1663 10.2014 10.2014 10.4708 10.4708 10.7175 10.7175 10.8037 10.8037 11.0143 11.0143 11.1045 11.1045 11.1898 11.1898 11.2162 11.2162 11.3248 11.3248 11.9538 11.9538 12.0423 12.0423 12.2961 12.2961 12.7493 12.7493 12.8092 12.8092 13.0092 13.0092 13.1495 13.1495 13.2232 13.2232 13.5019 13.5019 13.7134 13.7134 14.1209 14.1209 15.2425 15.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3062 ( 8940 PWs) bands (ev): -86.2533 -86.2533 -86.2531 -86.2531 -86.1859 -86.1859 -86.1859 -86.1859 -86.1787 -86.1787 -86.1787 -86.1787 -86.1715 -86.1715 -86.1715 -86.1715 -66.1222 -66.1222 -66.1221 -66.1221 -66.1033 -66.1033 -66.1032 -66.1032 -35.8869 -35.8869 -35.8855 -35.8855 -35.8432 -35.8432 -35.8417 -35.8417 -34.7422 -34.7422 -34.7281 -34.7281 -34.6823 -34.6823 -34.6741 -34.6741 -34.6275 -34.6275 -34.6009 -34.6009 -34.5777 -34.5777 -34.5568 -34.5568 5.3256 5.3256 5.3272 5.3272 6.4547 6.4547 6.4555 6.4555 8.1867 8.1867 8.1878 8.1878 8.9274 8.9274 8.9283 8.9283 9.9959 9.9959 10.0061 10.0061 10.3044 10.3044 10.3113 10.3113 10.7787 10.7787 10.7952 10.7952 10.9923 10.9923 10.9925 10.9925 11.2049 11.2049 11.2109 11.2109 11.5739 11.5739 11.5809 11.5809 12.3563 12.3563 12.3694 12.3694 12.7968 12.7968 12.7992 12.7992 13.0515 13.0515 13.0585 13.0585 13.2352 13.2352 13.2474 13.2474 13.9604 13.9604 13.9664 13.9664 15.5477 15.5477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8965 PWs) bands (ev): -86.2544 -86.2544 -86.2520 -86.2520 -86.1867 -86.1867 -86.1853 -86.1853 -86.1791 -86.1791 -86.1781 -86.1781 -86.1715 -86.1715 -86.1715 -86.1715 -66.1273 -66.1273 -66.1175 -66.1175 -66.1099 -66.1099 -66.1010 -66.1010 -35.8929 -35.8929 -35.8757 -35.8757 -35.8541 -35.8541 -35.8346 -35.8346 -34.7443 -34.7443 -34.7279 -34.7279 -34.6826 -34.6826 -34.6646 -34.6646 -34.6382 -34.6382 -34.5974 -34.5974 -34.5808 -34.5808 -34.5543 -34.5543 4.6850 4.6850 6.2732 6.2732 6.3776 6.3776 7.0724 7.0724 7.3178 7.3178 8.2180 8.2180 8.4171 8.4171 8.8322 8.8322 9.9215 9.9215 10.3953 10.3953 10.4642 10.4642 10.6558 10.6558 10.7759 10.7759 10.8482 10.8482 10.9488 10.9488 11.0688 11.0688 11.1047 11.1047 11.2536 11.2536 11.3318 11.3318 11.6876 11.6876 12.0237 12.0237 12.3878 12.3878 12.5870 12.5870 12.8351 12.8351 13.0713 13.0713 13.1179 13.1179 13.2443 13.2443 13.4773 13.4773 13.5345 13.5345 14.8561 14.8561 15.1257 15.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1531 ( 8932 PWs) bands (ev): -86.2541 -86.2541 -86.2523 -86.2523 -86.1865 -86.1865 -86.1855 -86.1855 -86.1790 -86.1790 -86.1783 -86.1783 -86.1715 -86.1715 -86.1715 -86.1715 -66.1256 -66.1256 -66.1182 -66.1182 -66.1055 -66.1055 -66.1001 -66.1001 -35.8912 -35.8912 -35.8796 -35.8796 -35.8499 -35.8499 -35.8367 -35.8367 -34.7450 -34.7450 -34.7273 -34.7273 -34.6808 -34.6808 -34.6665 -34.6665 -34.6373 -34.6373 -34.5972 -34.5972 -34.5820 -34.5820 -34.5537 -34.5537 4.8256 4.8256 5.8220 5.8220 6.5102 6.5102 7.1421 7.1421 7.6054 7.6054 8.0431 8.0431 8.1686 8.1686 9.3545 9.3545 9.6916 9.6916 10.1785 10.1785 10.5259 10.5259 10.6067 10.6067 10.8685 10.8685 10.9195 10.9195 10.9459 10.9459 11.1069 11.1069 11.1231 11.1231 11.1965 11.1965 11.2566 11.2566 11.9277 11.9277 12.1320 12.1320 12.4401 12.4401 12.6046 12.6046 12.6178 12.6178 13.0715 13.0715 13.1103 13.1103 13.2683 13.2683 13.2959 13.2959 13.7356 13.7356 14.4446 14.4446 15.5301 15.5301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9204 0.9204 0.8147 0.8147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3062 ( 8940 PWs) bands (ev): -86.2533 -86.2533 -86.2531 -86.2531 -86.1859 -86.1859 -86.1859 -86.1859 -86.1787 -86.1787 -86.1787 -86.1787 -86.1715 -86.1715 -86.1715 -86.1715 -66.1230 -66.1230 -66.1229 -66.1229 -66.1025 -66.1025 -66.1024 -66.1024 -35.8872 -35.8872 -35.8853 -35.8853 -35.8436 -35.8436 -35.8413 -35.8413 -34.7456 -34.7456 -34.7268 -34.7268 -34.6782 -34.6782 -34.6693 -34.6693 -34.6365 -34.6365 -34.5971 -34.5971 -34.5831 -34.5831 -34.5533 -34.5533 5.2269 5.2269 5.2287 5.2287 6.8792 6.8792 6.8803 6.8803 7.7061 7.7061 7.7082 7.7082 8.8927 8.8927 8.8929 8.8929 9.9062 9.9062 9.9208 9.9208 10.5857 10.5857 10.5899 10.5899 10.8870 10.8870 10.8946 10.8946 11.0112 11.0112 11.0141 11.0141 11.1435 11.1435 11.1478 11.1478 11.6082 11.6082 11.6128 11.6128 12.4359 12.4359 12.4515 12.4515 12.5874 12.5874 12.5949 12.5949 12.9690 12.9690 12.9796 12.9796 13.2180 13.2180 13.2381 13.2381 14.1410 14.1410 14.1489 14.1489 15.7165 15.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9762 0.9594 0.9594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8936 PWs) bands (ev): -86.2544 -86.2544 -86.2520 -86.2520 -86.1845 -86.1845 -86.1836 -86.1836 -86.1813 -86.1813 -86.1798 -86.1798 -86.1715 -86.1715 -86.1715 -86.1715 -66.1204 -66.1204 -66.1118 -66.1118 -66.1116 -66.1116 -66.1065 -66.1065 -35.8824 -35.8824 -35.8659 -35.8659 -35.8640 -35.8640 -35.8464 -35.8464 -34.7440 -34.7440 -34.7226 -34.7226 -34.6731 -34.6731 -34.6672 -34.6672 -34.6482 -34.6482 -34.6016 -34.6016 -34.5803 -34.5803 -34.5517 -34.5517 5.2957 5.2957 5.8844 5.8844 6.4787 6.4787 6.7031 6.7031 7.7463 7.7463 7.9464 7.9464 8.2732 8.2732 8.7490 8.7490 9.5935 9.5935 10.4874 10.4874 10.6406 10.6406 10.8017 10.8017 10.8699 10.8699 10.9046 10.9046 11.0533 11.0533 11.0647 11.0647 11.0888 11.0888 11.1953 11.1953 11.5175 11.5175 11.6601 11.6601 11.7092 11.7092 12.2719 12.2719 12.4435 12.4435 12.7884 12.7884 13.0057 13.0057 13.1505 13.1505 13.1715 13.1715 13.3140 13.3140 13.6461 13.6461 15.0092 15.0092 15.2297 15.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1531 ( 8926 PWs) bands (ev): -86.2540 -86.2540 -86.2523 -86.2523 -86.1843 -86.1843 -86.1837 -86.1837 -86.1812 -86.1812 -86.1801 -86.1801 -86.1715 -86.1715 -86.1715 -86.1715 -66.1196 -66.1196 -66.1152 -66.1152 -66.1085 -66.1085 -66.1052 -66.1052 -35.8812 -35.8812 -35.8713 -35.8713 -35.8585 -35.8585 -35.8477 -35.8477 -34.7446 -34.7446 -34.7221 -34.7221 -34.6734 -34.6734 -34.6660 -34.6660 -34.6484 -34.6484 -34.6019 -34.6019 -34.5811 -34.5811 -34.5511 -34.5511 5.4022 5.4022 6.0514 6.0514 6.1618 6.1618 6.8103 6.8103 7.3869 7.3869 7.9258 7.9258 8.1952 8.1952 9.2839 9.2839 9.7875 9.7875 9.9209 9.9209 10.7354 10.7354 10.7610 10.7610 10.8408 10.8408 10.9691 10.9691 11.0391 11.0391 11.1196 11.1196 11.1872 11.1872 11.2478 11.2478 11.4615 11.4615 11.8541 11.8541 11.9866 11.9866 12.2818 12.2818 12.3456 12.3456 12.7156 12.7156 12.8184 12.8184 13.1289 13.1289 13.2410 13.2410 13.3061 13.3061 13.7356 13.7356 14.2530 14.2530 15.7815 15.7815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3062 ( 8928 PWs) bands (ev): -86.2533 -86.2533 -86.2531 -86.2531 -86.1840 -86.1840 -86.1840 -86.1840 -86.1807 -86.1807 -86.1807 -86.1807 -86.1715 -86.1715 -86.1715 -86.1715 -66.1176 -66.1176 -66.1175 -66.1175 -66.1070 -66.1070 -66.1069 -66.1069 -35.8792 -35.8792 -35.8750 -35.8750 -35.8545 -35.8545 -35.8499 -35.8499 -34.7453 -34.7453 -34.7216 -34.7216 -34.6733 -34.6733 -34.6651 -34.6651 -34.6486 -34.6486 -34.6023 -34.6023 -34.5819 -34.5819 -34.5506 -34.5506 5.7067 5.7067 5.7116 5.7116 6.5135 6.5135 6.5184 6.5184 7.3728 7.3728 7.3756 7.3756 8.9985 8.9985 9.0002 9.0002 9.8557 9.8557 9.8731 9.8731 10.6448 10.6448 10.6481 10.6481 10.9774 10.9774 10.9858 10.9858 11.0491 11.0491 11.0544 11.0544 11.2633 11.2633 11.2787 11.2787 11.8243 11.8243 11.8319 11.8319 12.1015 12.1015 12.1310 12.1310 12.5541 12.5541 12.5576 12.5576 12.7099 12.7099 12.7364 12.7364 13.3958 13.3958 13.4227 13.4227 13.9079 13.9079 13.9180 13.9180 15.7871 15.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9973 0.9973 0.0050 0.0050 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1531 ( 8969 PWs) bands (ev): -86.2544 -86.2544 -86.2524 -86.2524 -86.1932 -86.1932 -86.1913 -86.1913 -86.1723 -86.1723 -86.1722 -86.1722 -86.1715 -86.1715 -86.1715 -86.1715 -66.1441 -66.1441 -66.1360 -66.1360 -66.0904 -66.0904 -66.0856 -66.0856 -35.9226 -35.9226 -35.9117 -35.9117 -35.8132 -35.8132 -35.7979 -35.7979 -34.7637 -34.7637 -34.7579 -34.7579 -34.6841 -34.6841 -34.6531 -34.6531 -34.6120 -34.6120 -34.5836 -34.5836 -34.5748 -34.5748 -34.5699 -34.5699 3.3246 3.3246 4.5883 4.5883 6.8467 6.8467 8.3893 8.3893 8.9023 8.9023 9.2110 9.2110 9.3354 9.3354 9.5465 9.5465 9.6192 9.6192 9.7238 9.7238 9.8035 9.8035 10.0783 10.0783 10.4040 10.4040 10.5897 10.5897 10.7257 10.7257 10.8290 10.8290 10.8735 10.8735 10.8994 10.8994 11.3231 11.3231 11.3536 11.3536 12.5125 12.5125 12.5620 12.5620 13.0221 13.0221 13.0361 13.0361 13.4145 13.4145 13.9127 13.9127 14.0551 14.0551 14.4269 14.4269 15.0804 15.0804 15.4214 15.4214 16.5127 16.5127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1531 ( 8967 PWs) bands (ev): -86.2543 -86.2543 -86.2524 -86.2524 -86.1911 -86.1911 -86.1894 -86.1894 -86.1744 -86.1744 -86.1741 -86.1741 -86.1715 -86.1715 -86.1715 -86.1715 -66.1389 -66.1389 -66.1302 -66.1302 -66.0957 -66.0957 -66.0909 -66.0909 -35.9130 -35.9130 -35.9017 -35.9017 -35.8253 -35.8253 -35.8105 -35.8105 -34.7531 -34.7531 -34.7484 -34.7484 -34.6877 -34.6877 -34.6594 -34.6594 -34.6160 -34.6160 -34.5896 -34.5896 -34.5743 -34.5743 -34.5669 -34.5669 3.7583 3.7583 4.9698 4.9698 7.1325 7.1325 7.4840 7.4840 8.1299 8.1299 9.1085 9.1085 9.2570 9.2570 9.3927 9.3927 9.6091 9.6091 9.7536 9.7536 10.0154 10.0154 10.2951 10.2951 10.5222 10.5222 10.6942 10.6942 10.7823 10.7823 10.8209 10.8209 11.0009 11.0009 11.0620 11.0620 11.4332 11.4332 11.7049 11.7049 12.3827 12.3827 12.4428 12.4428 13.0158 13.0158 13.0294 13.0294 13.2230 13.2230 13.4671 13.4671 13.5924 13.5924 13.8966 13.8966 14.6328 14.6328 14.6564 14.6564 15.5240 15.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 8948 PWs) bands (ev): -86.2541 -86.2541 -86.2523 -86.2523 -86.1882 -86.1882 -86.1870 -86.1870 -86.1772 -86.1772 -86.1767 -86.1767 -86.1715 -86.1715 -86.1715 -86.1715 -66.1298 -66.1298 -66.1221 -66.1221 -66.1022 -66.1022 -66.0980 -66.0980 -35.8996 -35.8996 -35.8879 -35.8879 -35.8409 -35.8409 -35.8270 -35.8270 -34.7426 -34.7426 -34.7355 -34.7355 -34.6903 -34.6903 -34.6689 -34.6689 -34.6201 -34.6201 -34.5965 -34.5965 -34.5749 -34.5749 -34.5628 -34.5628 4.4457 4.4457 5.5320 5.5320 6.4408 6.4408 7.3091 7.3091 7.6652 7.6652 8.6152 8.6152 9.1515 9.1515 9.3745 9.3745 9.6996 9.6996 9.9065 9.9065 10.0161 10.0161 10.4031 10.4031 10.6804 10.6804 10.6970 10.6970 10.9459 10.9459 11.0833 11.0833 11.0954 11.0954 11.1408 11.1408 11.2947 11.2947 11.8721 11.8721 12.1780 12.1780 12.6027 12.6027 12.7239 12.7239 13.0642 13.0642 13.0915 13.0915 13.1337 13.1337 13.1529 13.1529 13.6611 13.6611 13.9249 13.9249 14.2759 14.2759 15.0940 15.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9303 0.9303 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1531 ( 8955 PWs) bands (ev): -86.2542 -86.2542 -86.2524 -86.2524 -86.1892 -86.1892 -86.1878 -86.1878 -86.1762 -86.1762 -86.1759 -86.1759 -86.1715 -86.1715 -86.1715 -86.1715 -66.1325 -66.1325 -66.1257 -66.1257 -66.1004 -66.1004 -66.0949 -66.0949 -35.9041 -35.9041 -35.8926 -35.8926 -35.8357 -35.8357 -35.8215 -35.8215 -34.7475 -34.7475 -34.7390 -34.7390 -34.6876 -34.6876 -34.6641 -34.6641 -34.6227 -34.6227 -34.5917 -34.5917 -34.5796 -34.5796 -34.5605 -34.5605 4.1768 4.1768 5.3215 5.3215 6.9608 6.9608 7.4211 7.4211 7.7064 7.7064 8.5383 8.5383 8.7510 8.7510 9.3946 9.3946 9.7279 9.7279 10.0238 10.0238 10.2162 10.2162 10.4747 10.4747 10.6890 10.6890 10.7302 10.7302 10.8123 10.8123 10.9877 10.9877 11.0144 11.0144 11.1077 11.1077 11.3652 11.3652 11.9537 11.9537 12.2490 12.2490 12.4968 12.4968 12.8377 12.8377 12.9532 12.9532 13.0622 13.0622 13.2056 13.2056 13.3649 13.3649 13.6544 13.6544 13.9870 13.9870 14.7339 14.7339 15.2477 15.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1531 ( 8936 PWs) bands (ev): -86.2541 -86.2541 -86.2523 -86.2523 -86.1865 -86.1865 -86.1855 -86.1855 -86.1790 -86.1790 -86.1783 -86.1783 -86.1715 -86.1715 -86.1715 -86.1715 -66.1250 -66.1250 -66.1184 -66.1184 -66.1060 -66.1060 -66.1008 -66.1008 -35.8912 -35.8912 -35.8795 -35.8795 -35.8499 -35.8499 -35.8367 -35.8367 -34.7422 -34.7422 -34.7272 -34.7272 -34.6865 -34.6865 -34.6705 -34.6705 -34.6298 -34.6298 -34.5971 -34.5971 -34.5799 -34.5799 -34.5567 -34.5567 4.9430 4.9430 5.8835 5.8835 6.0278 6.0278 7.0592 7.0592 7.8185 7.8185 8.1151 8.1151 8.6685 8.6685 9.1706 9.1706 9.9294 9.9294 10.1663 10.1663 10.2014 10.2014 10.4708 10.4708 10.7175 10.7175 10.8037 10.8037 11.0144 11.0144 11.1045 11.1045 11.1898 11.1898 11.2162 11.2162 11.3248 11.3248 11.9538 11.9538 12.0423 12.0423 12.2961 12.2961 12.7493 12.7493 12.8092 12.8092 13.0092 13.0092 13.1495 13.1495 13.2232 13.2232 13.5019 13.5019 13.7134 13.7134 14.1209 14.1209 15.2425 15.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6379 ev ! total energy = -1055.22037768 Ry Harris-Foulkes estimate = -1055.22037768 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -562.88435596 Ry hartree contribution = 284.71074346 Ry xc contribution = -136.89890545 Ry ewald contribution = -640.14761996 Ry smearing contrib. (-TS) = -0.00023977 Ry convergence has been achieved in 11 iterations Writing output data file MnBe2.save init_run : 6.40s CPU 6.55s WALL ( 1 calls) electrons : 197.17s CPU 199.15s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.08s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 174.75s CPU 176.53s WALL ( 11 calls) sum_band : 21.34s CPU 21.50s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.19s WALL ( 12 calls) newd : 0.67s CPU 0.70s WALL ( 12 calls) mix_rho : 0.13s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.49s WALL ( 805 calls) cegterg : 168.97s CPU 170.63s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.42s WALL ( 385 calls) addusdens : 0.28s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 105.98s CPU 107.17s WALL ( 1823 calls) s_psi : 5.39s CPU 5.40s WALL ( 1823 calls) g_psi : 0.28s CPU 0.26s WALL ( 1403 calls) cdiaghg : 38.86s CPU 39.38s WALL ( 1788 calls) cegterg:over : 8.24s CPU 8.23s WALL ( 1403 calls) cegterg:upda : 7.49s CPU 7.51s WALL ( 1403 calls) cegterg:last : 2.27s CPU 2.30s WALL ( 385 calls) cdiaghg:chol : 2.37s CPU 2.43s WALL ( 1788 calls) cdiaghg:inve : 1.78s CPU 1.81s WALL ( 1788 calls) cdiaghg:para : 3.33s CPU 3.28s WALL ( 3576 calls) Called by h_psi: h_psi:vloc : 88.85s CPU 89.89s WALL ( 1823 calls) h_psi:vnl : 16.84s CPU 16.95s WALL ( 1823 calls) add_vuspsi : 8.43s CPU 8.41s WALL ( 1823 calls) General routines calbec : 11.21s CPU 11.39s WALL ( 2208 calls) fft : 0.38s CPU 0.39s WALL ( 355 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 94.26s CPU 95.21s WALL ( 588036 calls) interpolate : 0.13s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 31.95s CPU 31.88s WALL ( 588483 calls) PWSCF : 3m29.41s CPU 3m33.53s WALL This run was terminated on: 14:25: 3 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=