Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 71 20 2451 2405 351 Max 74 72 21 2453 2425 354 Sum 2611 2587 721 88275 87027 12675 bravais-lattice index = 14 lattice parameter (alat) = 10.8298 a.u. unit-cell volume = 898.1468 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.829809 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 88275 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 87027 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 614, 112) NL pseudopotentials 1.48 Mb ( 307, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2452) G-vector shells 0.00 Mb ( 543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.20 Mb ( 614, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.08 Mb ( 316, 2, 112) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 93.99036, renormalised to 94.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 16.8 secs total energy = -840.53711520 Ry Harris-Foulkes estimate = -843.41024798 Ry estimated scf accuracy < 3.82866472 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 4.1 total cpu time spent up to now is 31.4 secs total energy = -838.87985610 Ry Harris-Foulkes estimate = -846.22425005 Ry estimated scf accuracy < 22.29631812 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 3.2 total cpu time spent up to now is 42.7 secs total energy = -842.19865576 Ry Harris-Foulkes estimate = -842.87244273 Ry estimated scf accuracy < 2.23605166 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 2.5 total cpu time spent up to now is 52.1 secs total energy = -842.47121574 Ry Harris-Foulkes estimate = -842.51428993 Ry estimated scf accuracy < 0.13698605 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 5.2 total cpu time spent up to now is 67.0 secs total energy = -842.52422382 Ry Harris-Foulkes estimate = -842.53505421 Ry estimated scf accuracy < 0.03073351 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 75.3 secs total energy = -842.52021670 Ry Harris-Foulkes estimate = -842.52566185 Ry estimated scf accuracy < 0.01052195 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 4.3 total cpu time spent up to now is 89.5 secs total energy = -842.52535321 Ry Harris-Foulkes estimate = -842.52591941 Ry estimated scf accuracy < 0.00261231 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 1.3 total cpu time spent up to now is 97.5 secs total energy = -842.52513343 Ry Harris-Foulkes estimate = -842.52546590 Ry estimated scf accuracy < 0.00139883 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 1.9 total cpu time spent up to now is 105.8 secs total energy = -842.52504598 Ry Harris-Foulkes estimate = -842.52521713 Ry estimated scf accuracy < 0.00046611 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 3.4 total cpu time spent up to now is 117.4 secs total energy = -842.52517673 Ry Harris-Foulkes estimate = -842.52517830 Ry estimated scf accuracy < 0.00000413 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-09, avg # of iterations = 3.9 total cpu time spent up to now is 129.5 secs total energy = -842.52517827 Ry Harris-Foulkes estimate = -842.52517846 Ry estimated scf accuracy < 0.00000077 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-10, avg # of iterations = 1.5 total cpu time spent up to now is 137.5 secs total energy = -842.52517822 Ry Harris-Foulkes estimate = -842.52517833 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 149.7 secs total energy = -842.52517831 Ry Harris-Foulkes estimate = -842.52517835 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 157.6 secs total energy = -842.52517830 Ry Harris-Foulkes estimate = -842.52517831 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 2.5 total cpu time spent up to now is 167.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -81.4437 -81.4437 -81.4435 -81.4435 -47.1410 -47.1410 -47.1395 -47.1395 -45.4096 -45.4096 -45.4096 -45.4096 -45.4079 -45.4079 -45.4079 -45.4079 -10.9940 -10.9940 -9.5411 -9.5411 -8.9827 -8.9827 -8.9791 -8.9791 -8.9791 -8.9791 -8.6347 -8.6347 -8.6311 -8.6311 -8.6311 -8.6311 1.8972 1.8972 2.0173 2.0173 2.0254 2.0254 2.0254 2.0254 2.5696 2.5696 2.6356 2.6356 2.6356 2.6356 5.1447 5.1447 5.1447 5.1447 5.1532 5.1532 5.8102 5.8102 5.8102 5.8102 5.8139 5.8139 5.9947 5.9947 6.0132 6.0132 6.0132 6.0132 6.1903 6.1903 6.1903 6.1903 6.6674 6.6674 6.6819 6.6819 6.6819 6.6819 6.9496 6.9496 6.9670 6.9670 6.9670 6.9670 9.6307 9.6307 9.6307 9.6307 9.6681 9.6681 9.6681 9.6681 10.2290 10.2290 10.2290 10.2290 10.2813 10.2813 10.8067 10.8067 10.8067 10.8067 10.8794 10.8794 12.7849 12.7849 16.7030 16.7030 16.7163 16.7163 16.7163 16.7163 16.9949 16.9949 17.0119 17.0119 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 0.9910 0.9910 0.9910 0.9910 0.7024 0.7024 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 0.2449 ( 10885 PWs) bands (ev): -81.4429 -81.4429 -81.4424 -81.4424 -47.1405 -47.1405 -47.1394 -47.1394 -45.4094 -45.4094 -45.4092 -45.4092 -45.4078 -45.4078 -45.4077 -45.4077 -10.8884 -10.8884 -9.6409 -9.6409 -9.0690 -9.0690 -8.9545 -8.9545 -8.9520 -8.9520 -8.6701 -8.6701 -8.6676 -8.6676 -8.6043 -8.6043 2.0726 2.0726 2.1586 2.1586 2.1634 2.1634 2.3117 2.3117 2.6464 2.6464 2.8177 2.8177 2.8178 2.8178 4.9255 4.9255 5.0696 5.0696 5.0759 5.0759 5.5641 5.5641 5.5682 5.5682 5.6907 5.6907 5.9142 5.9142 5.9175 5.9175 6.0769 6.0769 6.1126 6.1126 6.1139 6.1139 6.3408 6.3408 6.6763 6.6763 6.6841 6.6841 6.8189 6.8189 6.8351 6.8351 6.8755 6.8755 9.6832 9.6832 9.6841 9.6841 9.6987 9.6987 9.7038 9.7038 10.0848 10.0848 10.2582 10.2582 10.2921 10.2921 10.5535 10.5535 10.7661 10.7661 10.8208 10.8208 13.4078 13.4078 16.4018 16.4018 17.0973 17.0973 17.1047 17.1047 17.2475 17.2475 17.4518 17.4548 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 0.9278 0.9278 0.5158 0.5158 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 0.4899 ( 10840 PWs) bands (ev): -81.4425 -81.4425 -81.4419 -81.4419 -47.1402 -47.1402 -47.1395 -47.1395 -45.4094 -45.4094 -45.4087 -45.4087 -45.4081 -45.4081 -45.4075 -45.4075 -10.6414 -10.6414 -9.9144 -9.9144 -9.1440 -9.1440 -8.8841 -8.8841 -8.8813 -8.8813 -8.7557 -8.7557 -8.7536 -8.7536 -8.5903 -8.5903 2.4365 2.4365 2.4392 2.4392 2.4401 2.4401 2.7061 2.7061 3.1186 3.1186 3.1854 3.1854 3.1862 3.1862 4.1753 4.1753 4.8895 4.8895 4.8927 4.8927 5.0880 5.0880 5.0889 5.0889 5.2616 5.2616 5.7459 5.7459 5.7543 5.7543 5.8937 5.8937 5.8957 5.8957 6.1369 6.1369 6.2428 6.2428 6.6839 6.6839 6.7141 6.7141 6.7193 6.7193 6.7452 6.7452 6.7610 6.7610 9.6947 9.6947 9.7200 9.7200 9.7825 9.7825 9.7980 9.7980 9.9003 9.9003 10.1390 10.1390 10.2922 10.2922 10.3280 10.3280 10.6895 10.6895 10.7464 10.7464 14.6559 14.6559 15.7801 15.7801 17.3776 17.3776 17.8416 17.8416 17.8484 17.8484 18.3971 18.3985 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 0.5143 0.5143 0.0705 0.0705 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 0.2309-0.0816 ( 10885 PWs) bands (ev): -81.4429 -81.4429 -81.4424 -81.4424 -47.1405 -47.1405 -47.1394 -47.1394 -45.4094 -45.4094 -45.4091 -45.4091 -45.4078 -45.4078 -45.4077 -45.4077 -10.8884 -10.8884 -9.6409 -9.6409 -9.0690 -9.0690 -8.9545 -8.9545 -8.9520 -8.9520 -8.6701 -8.6701 -8.6676 -8.6676 -8.6043 -8.6043 2.0726 2.0726 2.1586 2.1586 2.1634 2.1634 2.3117 2.3117 2.6464 2.6464 2.8177 2.8177 2.8178 2.8178 4.9255 4.9255 5.0696 5.0696 5.0759 5.0759 5.5641 5.5641 5.5682 5.5682 5.6907 5.6907 5.9142 5.9142 5.9175 5.9175 6.0769 6.0769 6.1126 6.1126 6.1139 6.1139 6.3408 6.3408 6.6763 6.6763 6.6841 6.6841 6.8189 6.8189 6.8351 6.8351 6.8755 6.8755 9.6832 9.6832 9.6841 9.6841 9.6987 9.6987 9.7038 9.7038 10.0848 10.0848 10.2582 10.2582 10.2921 10.2921 10.5535 10.5535 10.7661 10.7661 10.8208 10.8208 13.4078 13.4078 16.4018 16.4018 17.0973 17.0973 17.1047 17.1047 17.2475 17.2475 17.4517 17.4551 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 0.9278 0.9278 0.5157 0.5157 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 0.2309 0.1633 ( 10894 PWs) bands (ev): -81.4428 -81.4428 -81.4427 -81.4427 -47.1406 -47.1406 -47.1393 -47.1393 -45.4094 -45.4094 -45.4093 -45.4093 -45.4077 -45.4077 -45.4077 -45.4077 -10.8518 -10.8518 -9.6635 -9.6635 -9.0156 -9.0156 -9.0133 -9.0133 -8.9915 -8.9915 -8.7250 -8.7250 -8.6065 -8.6065 -8.6042 -8.6042 2.1424 2.1424 2.2654 2.2654 2.2698 2.2698 2.2765 2.2765 2.6767 2.6767 2.8571 2.8571 2.9244 2.9244 4.8259 4.8259 5.0434 5.0434 5.0505 5.0505 5.4325 5.4325 5.6893 5.6893 5.6908 5.6908 5.7611 5.7611 5.8391 5.8391 6.0172 6.0172 6.0302 6.0302 6.1781 6.1781 6.3398 6.3398 6.6630 6.6630 6.6770 6.6770 6.7322 6.7322 6.7420 6.7420 6.8727 6.8727 9.6469 9.6469 9.6490 9.6490 9.7505 9.7505 9.7684 9.7684 10.0789 10.0789 10.2510 10.2510 10.2858 10.2858 10.5679 10.5679 10.7010 10.7010 10.7489 10.7489 13.6040 13.6040 16.9395 16.9395 16.9679 16.9679 16.9706 16.9706 17.0099 17.0099 17.7611 17.7682 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 0.9561 0.9561 0.6290 0.6290 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 0.2309 0.4082 ( 10829 PWs) bands (ev): -81.4423 -81.4423 -81.4419 -81.4419 -47.1401 -47.1401 -47.1394 -47.1394 -45.4093 -45.4093 -45.4088 -45.4088 -45.4079 -45.4079 -45.4076 -45.4076 -10.6379 -10.6379 -9.8719 -9.8719 -9.1599 -9.1599 -9.0040 -9.0040 -8.8727 -8.8727 -8.8054 -8.8054 -8.6273 -8.6273 -8.5952 -8.5952 2.4374 2.4374 2.5135 2.5135 2.5398 2.5398 2.7587 2.7587 2.8903 2.8903 3.2069 3.2069 3.2954 3.2954 4.3378 4.3378 4.7342 4.7342 4.7837 4.7837 4.9473 4.9473 5.1759 5.1759 5.4995 5.4995 5.6252 5.6252 5.7366 5.7366 5.8610 5.8610 6.0139 6.0139 6.1523 6.1523 6.2169 6.2169 6.5692 6.5692 6.5941 6.5941 6.6995 6.6995 6.7141 6.7141 6.7895 6.7895 9.6478 9.6478 9.7023 9.7023 9.7901 9.7901 9.8384 9.8384 9.9928 9.9928 10.0998 10.0998 10.2725 10.2725 10.4056 10.4056 10.6129 10.6129 10.6751 10.6751 14.6200 14.6200 16.4350 16.4350 17.1161 17.1161 17.5687 17.5687 17.9013 17.9013 18.4808 18.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8184 0.8184 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 = 0.0000 0.2309-0.5715 ( 10853 PWs) bands (ev): -81.4427 -81.4427 -81.4420 -81.4420 -47.1401 -47.1401 -47.1397 -47.1397 -45.4094 -45.4094 -45.4086 -45.4086 -45.4083 -45.4083 -45.4076 -45.4076 -10.5006 -10.5006 -10.0122 -10.0122 -9.2388 -9.2388 -8.9210 -8.9210 -8.9047 -8.9047 -8.7198 -8.7198 -8.7046 -8.7046 -8.6114 -8.6114 2.5929 2.5929 2.6136 2.6136 2.7072 2.7072 2.7753 2.7753 3.4111 3.4111 3.4302 3.4302 3.4747 3.4747 3.7826 3.7826 4.5888 4.5888 4.6688 4.6688 4.6810 4.6810 4.8631 4.8631 5.2392 5.2392 5.6607 5.6607 5.7098 5.7098 5.9899 5.9899 6.0058 6.0058 6.1274 6.1274 6.2445 6.2445 6.5070 6.5070 6.5401 6.5401 6.6862 6.6862 6.7013 6.7013 6.7946 6.7946 9.6549 9.6549 9.7273 9.7273 9.7689 9.7689 9.8212 9.8212 9.9651 9.9651 10.1463 10.1463 10.2277 10.2277 10.2973 10.2973 10.5320 10.5320 10.7070 10.7070 15.4012 15.4012 15.8617 15.8617 17.0482 17.0482 18.1006 18.1006 18.2495 18.2495 18.6114 18.6114 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 0.9918 0.9918 0.4211 0.4211 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 0.2309-0.3266 ( 10875 PWs) bands (ev): -81.4429 -81.4429 -81.4422 -81.4422 -47.1403 -47.1403 -47.1395 -47.1395 -45.4094 -45.4094 -45.4089 -45.4089 -45.4081 -45.4081 -45.4076 -45.4076 -10.7281 -10.7281 -9.7884 -9.7884 -9.1740 -9.1740 -8.9619 -8.9619 -8.8434 -8.8434 -8.7917 -8.7917 -8.6378 -8.6378 -8.6098 -8.6098 2.3015 2.3015 2.3263 2.3263 2.5124 2.5124 2.6371 2.6371 2.7481 2.7481 3.0857 3.0857 3.0965 3.0965 4.5577 4.5577 4.8559 4.8559 4.9389 4.9389 5.0799 5.0799 5.4116 5.4116 5.4590 5.4590 5.6401 5.6401 5.7692 5.7692 6.0211 6.0211 6.1344 6.1344 6.1391 6.1391 6.2575 6.2575 6.5573 6.5573 6.6914 6.6914 6.7121 6.7121 6.7258 6.7258 6.7837 6.7837 9.6885 9.6885 9.7108 9.7108 9.7390 9.7390 9.7719 9.7719 10.0443 10.0443 10.1059 10.1059 10.2922 10.2922 10.4879 10.4879 10.5509 10.5509 10.7857 10.7857 14.2186 14.2186 16.5263 16.5263 16.7378 16.7378 17.7163 17.7163 17.8776 17.8776 17.9644 17.9644 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 0.5141 0.5141 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 0.4619-0.1633 ( 10840 PWs) bands (ev): -81.4425 -81.4425 -81.4419 -81.4419 -47.1402 -47.1402 -47.1395 -47.1395 -45.4094 -45.4094 -45.4087 -45.4087 -45.4081 -45.4081 -45.4075 -45.4075 -10.6414 -10.6414 -9.9144 -9.9144 -9.1440 -9.1440 -8.8841 -8.8841 -8.8813 -8.8813 -8.7557 -8.7557 -8.7536 -8.7536 -8.5903 -8.5903 2.4365 2.4365 2.4392 2.4392 2.4401 2.4401 2.7061 2.7061 3.1186 3.1186 3.1854 3.1854 3.1862 3.1862 4.1753 4.1753 4.8895 4.8895 4.8927 4.8927 5.0880 5.0880 5.0889 5.0889 5.2616 5.2616 5.7459 5.7459 5.7543 5.7543 5.8937 5.8937 5.8957 5.8957 6.1369 6.1369 6.2428 6.2428 6.6839 6.6839 6.7141 6.7141 6.7193 6.7193 6.7452 6.7452 6.7610 6.7610 9.6947 9.6947 9.7200 9.7200 9.7825 9.7825 9.7980 9.7980 9.9003 9.9003 10.1390 10.1390 10.2922 10.2922 10.3280 10.3280 10.6895 10.6895 10.7464 10.7464 14.6559 14.6559 15.7801 15.7801 17.3776 17.3776 17.8416 17.8416 17.8484 17.8484 18.3941 18.3964 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 0.5142 0.5142 0.0705 0.0705 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 0.4619 0.0816 ( 10829 PWs) bands (ev): -81.4423 -81.4423 -81.4419 -81.4419 -47.1401 -47.1401 -47.1394 -47.1394 -45.4093 -45.4093 -45.4088 -45.4088 -45.4079 -45.4079 -45.4076 -45.4076 -10.6379 -10.6379 -9.8719 -9.8719 -9.1600 -9.1600 -9.0040 -9.0040 -8.8727 -8.8727 -8.8054 -8.8054 -8.6273 -8.6273 -8.5953 -8.5953 2.4374 2.4374 2.5135 2.5135 2.5398 2.5398 2.7587 2.7587 2.8903 2.8903 3.2069 3.2069 3.2954 3.2954 4.3378 4.3378 4.7342 4.7342 4.7837 4.7837 4.9473 4.9473 5.1759 5.1759 5.4995 5.4995 5.6252 5.6252 5.7366 5.7366 5.8610 5.8610 6.0139 6.0139 6.1523 6.1523 6.2169 6.2169 6.5692 6.5692 6.5941 6.5941 6.6995 6.6995 6.7140 6.7140 6.7895 6.7895 9.6478 9.6478 9.7023 9.7023 9.7901 9.7901 9.8384 9.8384 9.9928 9.9928 10.0998 10.0998 10.2725 10.2725 10.4056 10.4056 10.6129 10.6129 10.6751 10.6751 14.6200 14.6200 16.4350 16.4350 17.1161 17.1161 17.5687 17.5687 17.9013 17.9013 18.4808 18.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8184 0.8184 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 = 0.0000 0.4619 0.3266 ( 10814 PWs) bands (ev): -81.4420 -81.4420 -81.4420 -81.4420 -47.1400 -47.1400 -47.1395 -47.1395 -45.4090 -45.4090 -45.4090 -45.4090 -45.4078 -45.4078 -45.4077 -45.4077 -10.4754 -10.4754 -10.0132 -10.0132 -9.0627 -9.0627 -9.0617 -9.0617 -8.9852 -8.9852 -8.8930 -8.8930 -8.5694 -8.5694 -8.5684 -8.5684 2.6447 2.6447 2.7908 2.7908 2.7914 2.7914 2.8369 2.8369 2.9942 2.9942 3.4918 3.4918 3.7080 3.7080 3.9695 3.9695 4.4329 4.4329 4.6908 4.6908 4.6958 4.6958 4.8060 4.8060 5.5884 5.5884 5.6356 5.6356 5.6463 5.6463 5.6464 5.6464 5.9486 5.9486 5.9542 5.9542 6.2287 6.2287 6.2353 6.2353 6.4881 6.4881 6.6780 6.6780 6.8493 6.8493 6.8548 6.8548 9.6433 9.6433 9.6630 9.6630 9.8566 9.8566 9.8847 9.8847 9.9961 9.9961 10.1478 10.1478 10.2170 10.2170 10.2203 10.2203 10.6054 10.6054 10.6190 10.6190 15.2172 15.2172 16.5736 16.5736 17.6630 17.6630 17.6734 17.6734 17.6745 17.6745 18.5763 18.5763 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 0.9963 0.9963 0.9952 0.9952 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 0.4619-0.6532 ( 10820 PWs) bands (ev): -81.4421 -81.4421 -81.4420 -81.4420 -47.1398 -47.1398 -47.1397 -47.1397 -45.4092 -45.4092 -45.4087 -45.4087 -45.4081 -45.4081 -45.4076 -45.4076 -10.2972 -10.2972 -10.1806 -10.1806 -9.2235 -9.2235 -9.0309 -9.0309 -8.9363 -8.9363 -8.7850 -8.7850 -8.6060 -8.6060 -8.5930 -8.5930 2.7966 2.7966 2.8135 2.8135 2.8376 2.8376 2.9596 2.9596 3.5049 3.5049 3.5813 3.5813 3.7822 3.7822 3.9796 3.9796 4.1294 4.1294 4.2144 4.2144 4.4507 4.4507 4.6511 4.6511 5.3371 5.3371 5.6488 5.6488 5.6822 5.6822 5.8722 5.8722 6.0290 6.0290 6.0717 6.0717 6.0903 6.0903 6.2776 6.2776 6.4819 6.4819 6.6151 6.6151 6.7771 6.7771 6.8597 6.8597 9.6219 9.6219 9.6869 9.6869 9.8445 9.8445 9.8814 9.8814 9.9863 9.9863 10.0757 10.0757 10.2245 10.2245 10.2972 10.2972 10.4540 10.4540 10.6370 10.6370 16.0387 16.0387 16.1799 16.1799 16.8770 16.8770 18.0068 18.0068 18.2051 18.2051 18.8056 18.8056 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 0.9935 0.9935 0.4231 0.4231 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 0.4619-0.4082 ( 10853 PWs) bands (ev): -81.4427 -81.4427 -81.4420 -81.4420 -47.1401 -47.1401 -47.1397 -47.1397 -45.4094 -45.4094 -45.4086 -45.4086 -45.4083 -45.4083 -45.4076 -45.4076 -10.5006 -10.5006 -10.0122 -10.0122 -9.2388 -9.2388 -8.9210 -8.9210 -8.9047 -8.9047 -8.7198 -8.7198 -8.7046 -8.7046 -8.6114 -8.6114 2.5929 2.5929 2.6136 2.6136 2.7072 2.7072 2.7753 2.7753 3.4111 3.4111 3.4302 3.4302 3.4747 3.4747 3.7826 3.7826 4.5888 4.5888 4.6688 4.6688 4.6810 4.6810 4.8631 4.8631 5.2392 5.2392 5.6607 5.6607 5.7098 5.7098 5.9900 5.9900 6.0058 6.0058 6.1274 6.1274 6.2445 6.2445 6.5070 6.5070 6.5401 6.5401 6.6862 6.6862 6.7013 6.7013 6.7946 6.7946 9.6549 9.6549 9.7273 9.7273 9.7689 9.7689 9.8212 9.8212 9.9651 9.9651 10.1463 10.1463 10.2277 10.2277 10.2973 10.2973 10.5320 10.5320 10.7070 10.7070 15.4012 15.4012 15.8617 15.8617 17.0482 17.0482 18.1006 18.1006 18.2495 18.2495 18.6114 18.6114 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 0.9918 0.9918 0.4211 0.4211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 10829 PWs) bands (ev): -81.4423 -81.4423 -81.4419 -81.4419 -47.1401 -47.1401 -47.1394 -47.1394 -45.4093 -45.4093 -45.4088 -45.4088 -45.4079 -45.4079 -45.4076 -45.4076 -10.6379 -10.6379 -9.8719 -9.8719 -9.1600 -9.1600 -9.0040 -9.0040 -8.8727 -8.8727 -8.8054 -8.8054 -8.6273 -8.6273 -8.5953 -8.5953 2.4374 2.4374 2.5135 2.5135 2.5398 2.5398 2.7587 2.7587 2.8903 2.8903 3.2069 3.2069 3.2954 3.2954 4.3378 4.3378 4.7342 4.7342 4.7837 4.7837 4.9473 4.9473 5.1759 5.1759 5.4995 5.4995 5.6252 5.6252 5.7366 5.7366 5.8610 5.8610 6.0139 6.0139 6.1523 6.1523 6.2169 6.2169 6.5692 6.5692 6.5941 6.5941 6.6995 6.6995 6.7141 6.7141 6.7895 6.7895 9.6478 9.6478 9.7023 9.7023 9.7901 9.7901 9.8384 9.8384 9.9928 9.9928 10.0998 10.0998 10.2725 10.2725 10.4056 10.4056 10.6129 10.6129 10.6751 10.6751 14.6200 14.6200 16.4350 16.4350 17.1161 17.1161 17.5687 17.5687 17.9013 17.9013 18.4808 18.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8184 0.8184 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 = 0.2000 0.3464-0.0000 ( 10875 PWs) bands (ev): -81.4429 -81.4429 -81.4422 -81.4422 -47.1403 -47.1403 -47.1395 -47.1395 -45.4094 -45.4094 -45.4089 -45.4089 -45.4081 -45.4081 -45.4076 -45.4076 -10.7281 -10.7281 -9.7884 -9.7884 -9.1741 -9.1741 -8.9619 -8.9619 -8.8434 -8.8434 -8.7917 -8.7917 -8.6378 -8.6378 -8.6098 -8.6098 2.3015 2.3015 2.3263 2.3263 2.5124 2.5124 2.6371 2.6371 2.7481 2.7481 3.0857 3.0857 3.0965 3.0965 4.5577 4.5577 4.8559 4.8559 4.9389 4.9389 5.0799 5.0799 5.4116 5.4116 5.4590 5.4590 5.6401 5.6401 5.7692 5.7692 6.0211 6.0211 6.1344 6.1344 6.1391 6.1391 6.2575 6.2575 6.5573 6.5573 6.6913 6.6913 6.7121 6.7121 6.7258 6.7258 6.7837 6.7837 9.6885 9.6885 9.7108 9.7108 9.7390 9.7390 9.7719 9.7719 10.0443 10.0443 10.1059 10.1059 10.2922 10.2922 10.4879 10.4879 10.5509 10.5509 10.7857 10.7857 14.2186 14.2186 16.5262 16.5262 16.7378 16.7378 17.7163 17.7163 17.8776 17.8776 17.9644 17.9644 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 0.5141 0.5141 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 = 0.2000 0.3464-0.7348 ( 10862 PWs) bands (ev): -81.4427 -81.4427 -81.4423 -81.4423 -47.1400 -47.1400 -47.1398 -47.1398 -45.4094 -45.4094 -45.4086 -45.4086 -45.4083 -45.4083 -45.4076 -45.4076 -10.4155 -10.4155 -10.0644 -10.0644 -9.2314 -9.2314 -9.0904 -9.0904 -8.8041 -8.8041 -8.7738 -8.7738 -8.6359 -8.6359 -8.6220 -8.6220 2.6952 2.6952 2.7378 2.7378 2.8287 2.8287 2.8981 2.8981 3.2996 3.2996 3.5996 3.5996 3.6796 3.6796 3.8856 3.8856 4.3483 4.3483 4.3962 4.3962 4.4778 4.4778 4.7257 4.7257 5.3819 5.3819 5.5713 5.5713 5.7987 5.7987 5.8366 5.8366 6.0931 6.0931 6.1470 6.1470 6.2385 6.2385 6.2532 6.2532 6.5569 6.5569 6.6262 6.6262 6.7439 6.7439 6.7606 6.7606 9.6191 9.6191 9.6992 9.6992 9.8117 9.8117 9.8618 9.8618 9.9969 9.9969 10.0775 10.0775 10.2256 10.2256 10.3712 10.3712 10.4681 10.4681 10.6057 10.6057 15.5899 15.5899 16.5859 16.5859 16.7831 16.7831 17.4861 17.4861 18.6234 18.6234 18.8687 18.8687 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 0.9930 0.9930 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 10853 PWs) bands (ev): -81.4427 -81.4427 -81.4420 -81.4420 -47.1401 -47.1401 -47.1397 -47.1397 -45.4094 -45.4094 -45.4086 -45.4086 -45.4083 -45.4083 -45.4076 -45.4076 -10.5006 -10.5006 -10.0121 -10.0121 -9.2388 -9.2388 -8.9210 -8.9210 -8.9047 -8.9047 -8.7198 -8.7198 -8.7046 -8.7046 -8.6114 -8.6114 2.5929 2.5929 2.6136 2.6136 2.7072 2.7072 2.7753 2.7753 3.4110 3.4110 3.4302 3.4302 3.4747 3.4747 3.7826 3.7826 4.5888 4.5888 4.6688 4.6688 4.6810 4.6810 4.8631 4.8631 5.2392 5.2392 5.6607 5.6607 5.7098 5.7098 5.9900 5.9900 6.0058 6.0058 6.1274 6.1274 6.2445 6.2445 6.5070 6.5070 6.5401 6.5401 6.6862 6.6862 6.7013 6.7013 6.7946 6.7946 9.6549 9.6549 9.7273 9.7273 9.7689 9.7689 9.8212 9.8212 9.9651 9.9651 10.1463 10.1463 10.2277 10.2277 10.2973 10.2973 10.5320 10.5320 10.7070 10.7070 15.4012 15.4012 15.8617 15.8617 17.0482 17.0482 18.1006 18.1006 18.2495 18.2495 18.6114 18.6114 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 0.9918 0.9918 0.4210 0.4210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 10862 PWs) bands (ev): -81.4427 -81.4427 -81.4423 -81.4423 -47.1400 -47.1400 -47.1398 -47.1398 -45.4094 -45.4094 -45.4086 -45.4086 -45.4083 -45.4083 -45.4076 -45.4076 -10.4155 -10.4155 -10.0644 -10.0644 -9.2314 -9.2314 -9.0903 -9.0903 -8.8042 -8.8042 -8.7738 -8.7738 -8.6359 -8.6359 -8.6220 -8.6220 2.6952 2.6952 2.7378 2.7378 2.8287 2.8287 2.8981 2.8981 3.2996 3.2996 3.5996 3.5996 3.6796 3.6796 3.8856 3.8856 4.3483 4.3483 4.3962 4.3962 4.4778 4.4778 4.7257 4.7257 5.3819 5.3819 5.5713 5.5713 5.7986 5.7986 5.8366 5.8366 6.0931 6.0931 6.1470 6.1470 6.2385 6.2385 6.2532 6.2532 6.5569 6.5569 6.6262 6.6262 6.7439 6.7439 6.7606 6.7606 9.6191 9.6191 9.6992 9.6992 9.8117 9.8117 9.8618 9.8618 9.9969 9.9969 10.0775 10.0775 10.2256 10.2256 10.3712 10.3712 10.4681 10.4681 10.6057 10.6057 15.5899 15.5899 16.5859 16.5859 16.7831 16.7831 17.4861 17.4861 18.6234 18.6234 18.8687 18.8687 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 0.9930 0.9930 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 10820 PWs) bands (ev): -81.4421 -81.4421 -81.4420 -81.4420 -47.1398 -47.1398 -47.1397 -47.1397 -45.4092 -45.4092 -45.4086 -45.4086 -45.4081 -45.4081 -45.4076 -45.4076 -10.2972 -10.2972 -10.1806 -10.1806 -9.2235 -9.2235 -9.0309 -9.0309 -8.9363 -8.9363 -8.7850 -8.7850 -8.6060 -8.6060 -8.5930 -8.5930 2.7966 2.7966 2.8135 2.8135 2.8376 2.8376 2.9596 2.9596 3.5049 3.5049 3.5813 3.5813 3.7822 3.7822 3.9796 3.9796 4.1294 4.1294 4.2144 4.2144 4.4507 4.4507 4.6511 4.6511 5.3371 5.3371 5.6488 5.6488 5.6822 5.6822 5.8722 5.8722 6.0290 6.0290 6.0718 6.0718 6.0903 6.0903 6.2776 6.2776 6.4819 6.4819 6.6151 6.6151 6.7771 6.7771 6.8597 6.8597 9.6219 9.6219 9.6869 9.6869 9.8445 9.8445 9.8814 9.8814 9.9863 9.9863 10.0757 10.0757 10.2246 10.2246 10.2972 10.2972 10.4540 10.4540 10.6370 10.6370 16.0387 16.0387 16.1799 16.1799 16.8770 16.8770 18.0068 18.0068 18.2051 18.2051 18.8056 18.8056 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 0.9935 0.9935 0.4231 0.4231 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 10.2929 ev ! total energy = -842.52517831 Ry Harris-Foulkes estimate = -842.52517831 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -485.60622913 Ry hartree contribution = 298.94757868 Ry xc contribution = -129.29908092 Ry ewald contribution = -526.56634822 Ry smearing contrib. (-TS) = -0.00109871 Ry convergence has been achieved in 15 iterations Writing output data file Al2CoO4.save init_run : 4.16s CPU 4.29s WALL ( 1 calls) electrons : 160.58s CPU 161.82s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 3.93s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 139.09s CPU 140.10s WALL ( 15 calls) sum_band : 20.00s CPU 20.16s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.08s WALL ( 16 calls) newd : 1.34s CPU 1.36s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.53s WALL ( 589 calls) cegterg : 132.31s CPU 133.19s WALL ( 285 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.68s WALL ( 285 calls) addusdens : 0.53s CPU 0.55s WALL ( 15 calls) Called by *egterg: h_psi : 89.34s CPU 90.04s WALL ( 1124 calls) s_psi : 6.58s CPU 6.65s WALL ( 1124 calls) g_psi : 0.17s CPU 0.20s WALL ( 820 calls) cdiaghg : 22.10s CPU 22.31s WALL ( 1105 calls) cegterg:over : 5.80s CPU 5.84s WALL ( 820 calls) cegterg:upda : 5.00s CPU 4.97s WALL ( 820 calls) cegterg:last : 1.87s CPU 1.86s WALL ( 285 calls) cdiaghg:chol : 1.41s CPU 1.37s WALL ( 1105 calls) cdiaghg:inve : 0.98s CPU 1.01s WALL ( 1105 calls) cdiaghg:para : 1.83s CPU 1.84s WALL ( 2210 calls) Called by h_psi: h_psi:vloc : 72.97s CPU 73.59s WALL ( 1124 calls) h_psi:vnl : 16.08s CPU 16.14s WALL ( 1124 calls) add_vuspsi : 8.38s CPU 8.34s WALL ( 1124 calls) General routines calbec : 10.56s CPU 10.68s WALL ( 1409 calls) fft : 0.18s CPU 0.18s WALL ( 480 calls) ffts : 0.04s CPU 0.04s WALL ( 124 calls) fftw : 82.02s CPU 82.92s WALL ( 405212 calls) interpolate : 0.10s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 25.30s CPU 25.77s WALL ( 405816 calls) PWSCF : 2m49.44s CPU 2m52.08s WALL This run was terminated on: 18:29:56 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=