Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:55 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 51 35 10 1187 661 108 Max 53 36 11 1190 674 111 Sum 1877 1265 377 42791 24013 3935 bravais-lattice index = 14 lattice parameter (alat) = 8.5043 a.u. unit-cell volume = 435.1499 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 55.0000 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)= 8.504334 celldm(2)= 1.000000 celldm(3)= 0.707486 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.707486 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.413455 ) 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Os 16.00 190.23000 Os( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3537431 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3537431 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3537431 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3537431 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3537431 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3537431 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3537431 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3537431 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1766819), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.3533638), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.5300457), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.7067276), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 0.1766819), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 0.3533638), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 0.5300457), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.7067276), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.3333333 0.1766819), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3533638), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 0.5300457), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.7067276), wk = 0.0138889 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 17) = ( 0.0000000 -0.5000000 0.1766819), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.3533638), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5000000 0.5300457), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5000000 -0.7067276), wk = 0.0069444 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 0.1766819), wk = 0.0277778 k( 23) = ( 0.1666667 0.1666667 0.3533638), wk = 0.0277778 k( 24) = ( 0.1666667 0.1666667 0.5300457), wk = 0.0277778 k( 25) = ( 0.1666667 0.1666667 -0.7067276), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 27) = ( 0.1666667 0.3333333 0.1766819), wk = 0.0555556 k( 28) = ( 0.1666667 0.3333333 0.3533638), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 0.5300457), wk = 0.0555556 k( 30) = ( 0.1666667 0.3333333 -0.7067276), wk = 0.0277778 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.5000000 0.1766819), wk = 0.0277778 k( 33) = ( 0.1666667 -0.5000000 0.3533638), wk = 0.0277778 k( 34) = ( 0.1666667 -0.5000000 0.5300457), wk = 0.0277778 k( 35) = ( 0.1666667 -0.5000000 -0.7067276), wk = 0.0138889 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.1766819), wk = 0.0277778 k( 38) = ( 0.3333333 0.3333333 0.3533638), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 0.5300457), wk = 0.0277778 k( 40) = ( 0.3333333 0.3333333 -0.7067276), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 42) = ( 0.3333333 -0.5000000 0.1766819), wk = 0.0277778 k( 43) = ( 0.3333333 -0.5000000 0.3533638), wk = 0.0277778 k( 44) = ( 0.3333333 -0.5000000 0.5300457), wk = 0.0277778 k( 45) = ( 0.3333333 -0.5000000 -0.7067276), wk = 0.0138889 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 47) = ( -0.5000000 -0.5000000 0.1766819), wk = 0.0069444 k( 48) = ( -0.5000000 -0.5000000 0.3533638), wk = 0.0069444 k( 49) = ( -0.5000000 -0.5000000 0.5300457), wk = 0.0069444 k( 50) = ( -0.5000000 -0.5000000 -0.7067276), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 17) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0277778 k( 23) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0277778 k( 25) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 27) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0555556 k( 28) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0555556 k( 30) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 31) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0277778 k( 33) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 34) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0277778 k( 35) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0277778 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0277778 k( 40) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 42) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0277778 k( 43) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 44) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 47) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 42791 G-vectors FFT dimensions: ( 50, 50, 36) Smooth grid: 24013 G-vectors FFT dimensions: ( 45, 45, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 184, 68) NL pseudopotentials 0.17 Mb ( 92, 124) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 1187) G-vector shells 0.00 Mb ( 598) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 184, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.26 Mb ( 124, 2, 68) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.99949, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 7.6 secs total energy = -528.22366001 Ry Harris-Foulkes estimate = -529.33090578 Ry estimated scf accuracy < 1.44246288 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.2 total cpu time spent up to now is 14.5 secs total energy = -528.08184713 Ry Harris-Foulkes estimate = -530.23213728 Ry estimated scf accuracy < 5.81682149 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.7 total cpu time spent up to now is 20.8 secs total energy = -529.11299203 Ry Harris-Foulkes estimate = -529.12694424 Ry estimated scf accuracy < 0.03740065 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 2.7 total cpu time spent up to now is 25.9 secs total energy = -529.12026788 Ry Harris-Foulkes estimate = -529.12133969 Ry estimated scf accuracy < 0.00381099 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-06, avg # of iterations = 3.2 total cpu time spent up to now is 31.7 secs total energy = -529.12135112 Ry Harris-Foulkes estimate = -529.12157872 Ry estimated scf accuracy < 0.00043325 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 2.3 total cpu time spent up to now is 36.4 secs total energy = -529.12141804 Ry Harris-Foulkes estimate = -529.12142483 Ry estimated scf accuracy < 0.00001082 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.4 total cpu time spent up to now is 44.0 secs total energy = -529.12142981 Ry Harris-Foulkes estimate = -529.12143129 Ry estimated scf accuracy < 0.00000277 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-09, avg # of iterations = 2.1 total cpu time spent up to now is 48.4 secs total energy = -529.12143000 Ry Harris-Foulkes estimate = -529.12143012 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 55.3 secs total energy = -529.12143018 Ry Harris-Foulkes estimate = -529.12143021 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 59.1 secs total energy = -529.12143017 Ry Harris-Foulkes estimate = -529.12143018 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.6 total cpu time spent up to now is 64.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2995 PWs) bands (ev): -72.1356 -72.1356 -72.1328 -72.1328 -40.5491 -40.5491 -40.5281 -40.5281 -28.5520 -28.5520 -28.5009 -28.5009 -28.2530 -28.2530 -28.2472 -28.2472 -6.7413 -6.7413 -5.5904 -5.5904 -4.5746 -4.5746 -4.3268 -4.3268 4.8764 4.8764 5.1740 5.1740 6.6250 6.6250 6.8288 6.8288 6.9003 6.9003 9.3114 9.3114 9.4420 9.4420 9.6977 9.6977 10.8477 10.8477 11.3792 11.3792 11.4329 11.4329 11.9480 11.9480 12.8097 12.8097 12.9404 12.9404 13.1019 13.1019 13.4156 13.4156 13.6731 13.6731 16.7239 16.7239 16.7393 16.7393 18.8459 18.8459 19.6580 19.6580 19.9693 19.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 2982 PWs) bands (ev): -72.1349 -72.1349 -72.1324 -72.1324 -40.5509 -40.5509 -40.5315 -40.5315 -28.5520 -28.5520 -28.5104 -28.5104 -28.2617 -28.2617 -28.2612 -28.2612 -6.5902 -6.5902 -5.5085 -5.5085 -4.6465 -4.6465 -4.4266 -4.4266 5.0887 5.0887 5.3283 5.3283 6.7865 6.7865 6.9352 6.9352 6.9628 6.9628 8.8290 8.8290 9.5671 9.5671 9.8279 9.8279 10.1705 10.1705 10.8970 10.8970 10.9178 10.9178 11.7594 11.7594 13.1604 13.1604 13.1832 13.1832 13.3967 13.3967 13.8516 13.8516 13.9514 13.9514 16.5712 16.5712 17.0150 17.0150 19.2125 19.2125 19.3194 19.3194 19.5367 19.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3534 ( 2978 PWs) bands (ev): -72.1333 -72.1333 -72.1312 -72.1312 -40.5548 -40.5548 -40.5401 -40.5401 -28.5564 -28.5564 -28.5359 -28.5359 -28.2911 -28.2911 -28.2788 -28.2788 -6.1935 -6.1935 -5.3345 -5.3345 -4.8080 -4.8080 -4.6618 -4.6618 5.6655 5.6655 5.7200 5.7200 7.1472 7.1472 7.1978 7.1978 7.2700 7.2700 7.8813 7.8813 8.9422 8.9422 9.9037 9.9037 9.9633 9.9633 10.0854 10.0854 10.3633 10.3633 11.0976 11.0976 13.3915 13.3915 13.5156 13.5156 13.9034 13.9034 14.5941 14.5941 14.6022 14.6022 16.1092 16.1092 17.6581 17.6581 18.5840 18.5840 18.8647 18.8647 19.8039 19.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 0.0034 0.0034 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 0.5300 ( 2994 PWs) bands (ev): -72.1314 -72.1314 -72.1303 -72.1303 -40.5578 -40.5578 -40.5498 -40.5498 -28.5689 -28.5689 -28.5641 -28.5641 -28.3092 -28.3092 -28.2960 -28.2960 -5.7072 -5.7072 -5.2384 -5.2384 -4.9465 -4.9465 -4.8950 -4.8950 6.1392 6.1392 6.3521 6.3521 7.0908 7.0908 7.5181 7.5181 7.5220 7.5220 7.9680 7.9680 8.0440 8.0440 9.3315 9.3315 9.3793 9.3793 10.0900 10.0900 10.3115 10.3115 10.5187 10.5187 13.5851 13.5851 13.9114 13.9114 13.9849 13.9849 15.0772 15.0772 15.2432 15.2432 15.5766 15.5766 18.0595 18.0595 18.1555 18.1555 18.5012 18.5012 19.0316 19.0316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7067 ( 2982 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5564 -40.5564 -40.5564 -40.5564 -28.5765 -28.5765 -28.5765 -28.5765 -28.3081 -28.3081 -28.3081 -28.3081 -5.3426 -5.3426 -5.3426 -5.3426 -5.0019 -5.0019 -5.0019 -5.0019 6.4050 6.4050 6.4050 6.4050 7.3285 7.3285 7.3285 7.3285 7.6963 7.6963 7.6963 7.6963 8.9851 8.9851 8.9851 8.9851 9.0768 9.0768 9.0768 9.0768 10.5198 10.5198 10.5198 10.5198 13.7498 13.7498 13.7498 13.7498 14.5651 14.5651 14.5651 14.5651 15.5715 15.5715 15.5715 15.5715 18.0260 18.0260 18.0260 18.0260 18.5937 18.5937 18.5937 18.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0495 0.0495 0.0495 0.0495 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 0.1667-0.0000 ( 3006 PWs) bands (ev): -72.1354 -72.1354 -72.1331 -72.1331 -40.5477 -40.5477 -40.5295 -40.5295 -28.5477 -28.5477 -28.5031 -28.5031 -28.2542 -28.2542 -28.2488 -28.2488 -6.6284 -6.6284 -5.5645 -5.5645 -4.6786 -4.6786 -4.4455 -4.4455 5.1526 5.1526 5.3869 5.3869 6.7983 6.7983 6.8809 6.8809 6.9283 6.9283 9.1288 9.1288 9.2295 9.2295 9.4311 9.4311 10.5066 10.5066 10.8051 10.8051 11.1162 11.1162 11.8446 11.8446 13.1401 13.1401 13.1944 13.1944 13.3788 13.3788 13.6464 13.6464 13.9292 13.9292 16.4928 16.4928 17.1210 17.1210 19.2614 19.2614 19.5624 19.5624 19.8028 19.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1767 ( 2984 PWs) bands (ev): -72.1347 -72.1347 -72.1325 -72.1325 -40.5496 -40.5496 -40.5328 -40.5328 -28.5492 -28.5492 -28.5114 -28.5114 -28.2661 -28.2661 -28.2592 -28.2592 -6.4826 -6.4826 -5.4779 -5.4779 -4.7461 -4.7461 -4.5352 -4.5352 5.3387 5.3387 5.5384 5.5384 6.8226 6.8226 6.9584 6.9584 7.1579 7.1579 8.6959 8.6959 9.2327 9.2327 9.5471 9.5471 9.8315 9.8315 10.7518 10.7518 10.7954 10.7954 11.7104 11.7104 13.1069 13.1069 13.5115 13.5115 13.5761 13.5761 13.9550 13.9550 14.2064 14.2064 16.3495 16.3495 17.3673 17.3673 18.9565 18.9565 19.2985 19.2985 19.9264 19.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3534 ( 2979 PWs) bands (ev): -72.1331 -72.1331 -72.1314 -72.1314 -40.5540 -40.5540 -40.5410 -40.5410 -28.5597 -28.5597 -28.5317 -28.5317 -28.2946 -28.2946 -28.2770 -28.2770 -6.1065 -6.1065 -5.3045 -5.3045 -4.8870 -4.8870 -4.7364 -4.7364 5.8234 5.8234 5.9192 5.9192 7.0099 7.0099 7.1666 7.1666 7.6520 7.6520 7.8213 7.8213 8.5049 8.5049 9.6459 9.6459 9.9836 9.9836 10.1519 10.1519 10.2061 10.2061 11.2545 11.2545 13.1276 13.1276 13.7697 13.7697 14.0235 14.0235 14.4825 14.4825 14.7676 14.7676 15.9843 15.9843 17.8934 17.8934 18.2616 18.2616 18.6829 18.6829 20.2458 20.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9573 0.9573 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 0.1667 0.5300 ( 2989 PWs) bands (ev): -72.1313 -72.1313 -72.1304 -72.1304 -40.5574 -40.5574 -40.5502 -40.5502 -28.5811 -28.5811 -28.5518 -28.5518 -28.3139 -28.3139 -28.2918 -28.2918 -5.6727 -5.6727 -5.2708 -5.2708 -4.9813 -4.9813 -4.8641 -4.8641 6.2481 6.2481 6.4176 6.4176 6.7593 6.7593 7.2563 7.2563 7.7462 7.7462 7.9575 7.9575 8.4548 8.4548 9.2565 9.2565 9.4863 9.4863 10.1262 10.1262 10.3192 10.3192 10.4263 10.4263 13.4835 13.4835 13.7959 13.7959 14.0113 14.0113 14.6982 14.6982 15.3195 15.3195 15.7407 15.7407 17.7217 17.7217 17.8743 17.8743 18.7901 18.7901 19.6008 19.6008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.7067 ( 2998 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5576 -40.5576 -40.5553 -40.5553 -28.5924 -28.5924 -28.5610 -28.5610 -28.3183 -28.3183 -28.2978 -28.2978 -5.4082 -5.4082 -5.3791 -5.3791 -5.0095 -5.0095 -4.8788 -4.8788 6.3854 6.3854 6.4349 6.4349 6.8494 6.8494 6.9657 6.9657 8.0969 8.0969 8.1226 8.1226 8.8828 8.8828 9.0782 9.0782 9.3677 9.3677 9.4136 9.4136 10.3405 10.3405 10.3637 10.3637 13.7183 13.7183 13.7684 13.7684 14.0800 14.0800 14.3574 14.3574 15.5404 15.5404 15.8220 15.8220 17.5858 17.5858 17.6721 17.6721 19.0741 19.0741 19.2575 19.2575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2996 PWs) bands (ev): -72.1349 -72.1349 -72.1336 -72.1336 -40.5439 -40.5439 -40.5334 -40.5334 -28.5364 -28.5364 -28.5103 -28.5103 -28.2560 -28.2560 -28.2526 -28.2526 -6.3135 -6.3135 -5.5769 -5.5769 -4.9052 -4.9052 -4.6824 -4.6824 5.8205 5.8205 5.9408 5.9408 6.9338 6.9338 6.9855 6.9855 7.3922 7.3922 8.4179 8.4179 8.6301 8.6301 9.2370 9.2370 9.5880 9.5880 9.9049 9.9049 10.9602 10.9602 11.5313 11.5313 13.5125 13.5125 13.6556 13.6556 13.8752 13.8752 14.0652 14.0652 14.4543 14.4543 15.8866 15.8866 18.1195 18.1195 19.2151 19.2151 19.4440 19.4440 20.2501 20.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1767 ( 2984 PWs) bands (ev): -72.1342 -72.1342 -72.1330 -72.1330 -40.5462 -40.5462 -40.5363 -40.5363 -28.5427 -28.5427 -28.5142 -28.5142 -28.2711 -28.2711 -28.2594 -28.2594 -6.1822 -6.1822 -5.4664 -5.4664 -4.9770 -4.9770 -4.7517 -4.7517 5.9592 5.9592 6.0993 6.0993 6.9387 6.9387 6.9722 6.9722 7.6161 7.6161 8.5577 8.5577 8.6149 8.6149 8.8349 8.8349 8.9876 8.9876 10.0742 10.0742 10.9487 10.9487 11.4816 11.4816 13.4951 13.4951 13.7347 13.7347 13.9310 13.9310 14.2598 14.2598 14.6775 14.6775 15.8011 15.8011 18.2250 18.2250 18.6546 18.6546 18.9698 18.9698 20.3395 20.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3534 ( 2995 PWs) bands (ev): -72.1327 -72.1327 -72.1318 -72.1318 -40.5515 -40.5515 -40.5436 -40.5436 -28.5640 -28.5640 -28.5252 -28.5252 -28.2998 -28.2998 -28.2750 -28.2750 -5.8638 -5.8638 -5.2427 -5.2427 -5.1168 -5.1168 -4.8831 -4.8831 6.2705 6.2705 6.4198 6.4198 6.9860 6.9860 7.1660 7.1660 7.5713 7.5713 7.7916 7.7916 8.3850 8.3850 9.0258 9.0258 9.3006 9.3006 10.0717 10.0717 10.6003 10.6003 11.2418 11.2418 13.1245 13.1245 13.9272 13.9272 14.1686 14.1686 14.4636 14.4636 15.0390 15.0390 15.7037 15.7037 17.7823 17.7823 18.0073 18.0073 18.9170 18.9170 20.2583 20.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 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 0.3333 0.5300 ( 2996 PWs) bands (ev): -72.1311 -72.1311 -72.1306 -72.1306 -40.5566 -40.5566 -40.5511 -40.5511 -28.5915 -28.5915 -28.5412 -28.5412 -28.3200 -28.3200 -28.2866 -28.2866 -5.5827 -5.5827 -5.3558 -5.3558 -5.0138 -5.0138 -4.8404 -4.8404 6.3513 6.3513 6.4427 6.4427 6.6981 6.6981 6.9693 6.9693 7.8069 7.8069 8.1234 8.1234 8.7212 8.7212 9.3795 9.3795 9.6114 9.6114 9.7301 9.7301 10.2460 10.2460 10.9396 10.9396 12.9362 12.9362 13.6813 13.6813 14.0060 14.0060 14.3116 14.3116 15.4594 15.4594 15.8534 15.8534 17.3027 17.3027 17.5185 17.5185 19.4568 19.4568 20.1285 20.1285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.7067 ( 3016 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5584 -40.5584 -40.5545 -40.5545 -28.6041 -28.6041 -28.5498 -28.5498 -28.3258 -28.3258 -28.2904 -28.2904 -5.4780 -5.4780 -5.4674 -5.4674 -4.9449 -4.9449 -4.7587 -4.7587 6.1518 6.1518 6.1939 6.1939 6.8411 6.8411 6.9134 6.9134 8.2341 8.2341 8.5343 8.5343 8.8783 8.8783 9.0456 9.0456 9.8208 9.8208 9.8478 9.8478 10.3413 10.3413 10.3585 10.3585 13.2280 13.2280 13.2370 13.2370 13.8282 13.8282 14.1063 14.1063 15.6394 15.6394 15.9876 15.9876 17.2537 17.2537 17.2892 17.2892 19.8087 19.8087 19.9805 19.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2984 PWs) bands (ev): -72.1342 -72.1342 -72.1342 -72.1342 -40.5387 -40.5387 -40.5387 -40.5387 -28.5223 -28.5223 -28.5223 -28.5223 -28.2557 -28.2557 -28.2557 -28.2557 -5.8842 -5.8842 -5.8842 -5.8842 -4.8936 -4.8936 -4.8936 -4.8936 6.3291 6.3291 6.3291 6.3291 7.0064 7.0064 7.0064 7.0064 7.9841 7.9841 7.9841 7.9841 8.3771 8.3771 8.3771 8.3771 9.4265 9.4265 9.4265 9.4265 11.1628 11.1628 11.1628 11.1628 13.7525 13.7525 13.7525 13.7525 14.1809 14.1809 14.1809 14.1809 15.1526 15.1526 15.1526 15.1526 19.0930 19.0930 19.0930 19.0930 19.4229 19.4229 19.4229 19.4229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1767 ( 2996 PWs) bands (ev): -72.1336 -72.1336 -72.1336 -72.1336 -40.5422 -40.5422 -40.5404 -40.5404 -28.5385 -28.5385 -28.5166 -28.5166 -28.2732 -28.2732 -28.2599 -28.2599 -5.7842 -5.7842 -5.7486 -5.7486 -4.9738 -4.9738 -4.9364 -4.9364 6.4624 6.4624 6.5925 6.5925 6.8976 6.8976 6.9215 6.9215 8.0884 8.0884 8.1283 8.1283 8.3019 8.3019 8.3179 8.3179 9.1350 9.1350 9.2151 9.2151 11.2056 11.2056 11.2408 11.2408 13.7485 13.7485 13.7520 13.7520 14.2078 14.2078 14.4142 14.4142 15.0397 15.0397 15.3142 15.3142 18.4794 18.4794 18.6395 18.6395 19.4387 19.4387 19.4502 19.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 = 0.0000-0.5000 0.3534 ( 2998 PWs) bands (ev): -72.1323 -72.1323 -72.1323 -72.1323 -40.5492 -40.5492 -40.5460 -40.5460 -28.5657 -28.5657 -28.5224 -28.5224 -28.3020 -28.3020 -28.2744 -28.2744 -5.5348 -5.5348 -5.5066 -5.5066 -5.1049 -5.1049 -4.9956 -4.9956 6.7176 6.7176 6.8020 6.8020 7.1218 7.1218 7.1624 7.1624 7.2396 7.2396 7.3405 7.3405 8.6763 8.6763 8.7284 8.7284 9.4253 9.4253 9.4377 9.4377 10.9680 10.9680 10.9817 10.9817 13.5191 13.5191 13.6079 13.6079 14.2901 14.2901 14.5391 14.5391 15.1502 15.1502 15.5746 15.5746 17.6625 17.6625 17.7727 17.7727 19.6369 19.6369 19.7246 19.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2602 0.2602 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 = 0.0000-0.5000 0.5300 ( 2994 PWs) bands (ev): -72.1309 -72.1309 -72.1309 -72.1309 -40.5560 -40.5560 -40.5518 -40.5518 -28.5952 -28.5952 -28.5373 -28.5373 -28.3224 -28.3224 -28.2847 -28.2847 -5.4700 -5.4700 -5.4653 -5.4653 -5.0241 -5.0241 -4.8352 -4.8352 6.3306 6.3306 6.3520 6.3520 6.9021 6.9021 6.9250 6.9250 7.7832 7.7832 8.1468 8.1468 8.9664 8.9664 9.0042 9.0042 9.6350 9.6350 9.7217 9.7217 10.7903 10.7903 10.7940 10.7940 12.9879 12.9879 13.0587 13.0587 14.0644 14.0644 14.3054 14.3054 15.5078 15.5078 15.8935 15.8935 17.2412 17.2412 17.2661 17.2661 19.9665 19.9665 20.1049 20.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7067 ( 3032 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5588 -40.5588 -40.5543 -40.5543 -28.6084 -28.6084 -28.5458 -28.5458 -28.3286 -28.3286 -28.2877 -28.2877 -5.5052 -5.5052 -5.5048 -5.5048 -4.9139 -4.9139 -4.7116 -4.7116 6.0115 6.0115 6.0384 6.0384 6.9819 6.9819 6.9843 6.9843 8.1059 8.1059 8.6930 8.6930 9.1941 9.1941 9.2814 9.2814 9.3661 9.3661 9.4657 9.4657 10.9159 10.9159 10.9304 10.9304 12.6599 12.6599 12.7068 12.7068 13.8515 13.8515 14.0883 14.0883 15.6805 15.6805 16.0369 16.0369 17.1435 17.1435 17.1591 17.1591 20.1392 20.1392 20.2932 20.2932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2992 PWs) bands (ev): -72.1352 -72.1352 -72.1332 -72.1332 -40.5465 -40.5465 -40.5308 -40.5308 -28.5443 -28.5443 -28.5055 -28.5055 -28.2553 -28.2553 -28.2493 -28.2493 -6.5378 -6.5378 -5.5502 -5.5502 -4.8156 -4.8156 -4.4587 -4.4587 5.0208 5.0208 5.9048 5.9048 6.8246 6.8246 6.9675 6.9675 7.0229 7.0229 8.5105 8.5105 9.2159 9.2159 9.5402 9.5402 10.4067 10.4067 10.5117 10.5117 11.0391 11.0391 11.7225 11.7225 12.9221 12.9221 13.3456 13.3456 13.5894 13.5894 13.8708 13.8708 14.1848 14.1848 16.3286 16.3286 17.2302 17.2302 19.2843 19.2843 19.7785 19.7785 19.9276 19.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1767 ( 2990 PWs) bands (ev): -72.1346 -72.1346 -72.1327 -72.1327 -40.5485 -40.5485 -40.5339 -40.5339 -28.5470 -28.5470 -28.5127 -28.5127 -28.2679 -28.2679 -28.2590 -28.2590 -6.3961 -6.3961 -5.4553 -5.4553 -4.8814 -4.8814 -4.5469 -4.5469 5.2010 5.2010 6.0455 6.0455 6.7761 6.7761 7.0497 7.0497 7.3000 7.3000 8.4835 8.4835 8.8214 8.8214 9.5830 9.5830 9.6930 9.6930 10.7055 10.7055 10.8186 10.8186 11.5893 11.5893 13.0370 13.0370 13.3962 13.3962 13.8176 13.8176 14.1148 14.1148 14.4293 14.4293 16.1876 16.1876 17.4961 17.4961 18.7069 18.7069 19.4015 19.4015 20.3591 20.3591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3534 ( 2992 PWs) bands (ev): -72.1330 -72.1330 -72.1315 -72.1315 -40.5532 -40.5532 -40.5419 -40.5419 -28.5608 -28.5608 -28.5301 -28.5301 -28.2960 -28.2960 -28.2766 -28.2766 -6.0344 -6.0344 -5.2735 -5.2735 -4.9973 -4.9973 -4.7482 -4.7482 5.6786 5.6786 6.3519 6.3519 6.8732 6.8732 7.2852 7.2852 7.5911 7.5911 7.8749 7.8749 8.4820 8.4820 9.1871 9.1871 9.8471 9.8471 10.1876 10.1876 10.4923 10.4923 11.3300 11.3300 13.0017 13.0017 13.7044 13.7044 14.1506 14.1506 14.5097 14.5097 14.8537 14.8537 15.8795 15.8795 17.8538 17.8538 18.1386 18.1386 18.7529 18.7529 20.3063 20.3063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7531 0.7531 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 = 0.1667 0.1667 0.5300 ( 3000 PWs) bands (ev): -72.1313 -72.1313 -72.1305 -72.1305 -40.5571 -40.5571 -40.5506 -40.5506 -28.5843 -28.5843 -28.5486 -28.5486 -28.3157 -28.3157 -28.2904 -28.2904 -5.6388 -5.6388 -5.2870 -5.2870 -5.0043 -5.0043 -4.8577 -4.8577 6.2394 6.2394 6.4789 6.4789 6.7169 6.7169 7.1134 7.1134 7.5752 7.5752 8.1933 8.1933 8.6207 8.6207 9.2593 9.2593 9.4665 9.4665 10.0299 10.0299 10.3432 10.3432 10.6466 10.6466 13.2818 13.2818 13.8020 13.8020 14.0576 14.0576 14.7495 14.7495 14.9739 14.9739 15.8959 15.8959 17.3719 17.3719 18.1599 18.1599 18.7231 18.7231 19.8452 19.8452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.7067 ( 2996 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5578 -40.5578 -40.5551 -40.5551 -28.5960 -28.5960 -28.5575 -28.5575 -28.3207 -28.3207 -28.2956 -28.2956 -5.4839 -5.4839 -5.3028 -5.3028 -5.0628 -5.0628 -4.8160 -4.8160 6.2078 6.2078 6.5898 6.5898 6.7319 6.7319 7.1927 7.1927 7.2682 7.2682 8.7729 8.7729 9.0799 9.0799 9.1630 9.1630 9.3031 9.3031 9.8568 9.8568 9.9065 9.9065 10.5081 10.5081 13.5431 13.5431 13.7789 13.7789 13.9270 13.9270 14.4580 14.4580 15.1492 15.1492 16.0512 16.0512 17.2196 17.2196 18.0305 18.0305 18.8014 18.8014 19.7389 19.7389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 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 = 0.1667 0.3333-0.0000 ( 2994 PWs) bands (ev): -72.1348 -72.1348 -72.1336 -72.1336 -40.5432 -40.5432 -40.5341 -40.5341 -28.5353 -28.5353 -28.5126 -28.5126 -28.2563 -28.2563 -28.2515 -28.2515 -6.2867 -6.2867 -5.6303 -5.6303 -4.9421 -4.9421 -4.5942 -4.5942 5.2682 5.2682 6.3569 6.3569 6.8498 6.8498 7.0097 7.0097 7.5327 7.5327 8.0077 8.0077 9.1061 9.1061 9.2921 9.2921 9.9418 9.9418 10.0697 10.0697 10.6871 10.6871 11.3746 11.3746 13.2169 13.2169 13.5805 13.5805 13.7923 13.7923 14.1761 14.1761 14.6053 14.6053 15.8558 15.8558 17.8923 17.8923 19.1568 19.1568 19.6145 19.6145 20.1689 20.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1767 ( 2992 PWs) bands (ev): -72.1342 -72.1342 -72.1331 -72.1331 -40.5455 -40.5455 -40.5370 -40.5370 -28.5416 -28.5416 -28.5163 -28.5163 -28.2705 -28.2705 -28.2594 -28.2594 -6.1561 -6.1561 -5.5172 -5.5172 -5.0109 -5.0109 -4.6714 -4.6714 5.4322 5.4322 6.5523 6.5523 6.8073 6.8073 6.9153 6.9153 7.7721 7.7721 8.2715 8.2715 8.5508 8.5508 9.1015 9.1015 9.5818 9.5818 10.2212 10.2212 10.7169 10.7169 11.2719 11.2719 13.3394 13.3394 13.6079 13.6079 13.9440 13.9440 14.3529 14.3529 14.7281 14.7281 15.7430 15.7430 18.0822 18.0822 18.5724 18.5724 19.2131 19.2131 20.1358 20.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3534 ( 3000 PWs) bands (ev): -72.1327 -72.1327 -72.1318 -72.1318 -40.5510 -40.5510 -40.5441 -40.5441 -28.5626 -28.5626 -28.5273 -28.5273 -28.2986 -28.2986 -28.2761 -28.2761 -5.8361 -5.8361 -5.2857 -5.2857 -5.1321 -5.1321 -4.8378 -4.8378 5.8503 5.8503 6.7558 6.7558 6.8452 6.8452 7.1952 7.1952 7.2904 7.2904 8.2155 8.2155 8.4407 8.4407 8.9213 8.9213 9.7454 9.7454 9.9747 9.9747 10.5560 10.5560 11.1862 11.1862 13.1359 13.1359 13.8187 13.8187 14.1656 14.1656 14.5086 14.5086 14.9945 14.9945 15.6106 15.6106 17.6877 17.6877 18.2725 18.2725 18.8507 18.8507 20.0870 20.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7682 0.7682 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 = 0.1667 0.3333 0.5300 ( 3004 PWs) bands (ev): -72.1311 -72.1311 -72.1306 -72.1306 -40.5563 -40.5563 -40.5515 -40.5515 -28.5894 -28.5894 -28.5435 -28.5435 -28.3186 -28.3186 -28.2882 -28.2882 -5.5508 -5.5508 -5.3437 -5.3437 -5.0323 -5.0323 -4.8587 -4.8587 6.2663 6.2663 6.3836 6.3836 6.7904 6.7904 6.9550 6.9550 7.5117 7.5117 8.2303 8.2303 8.9049 8.9049 9.2806 9.2806 9.4921 9.4921 10.0092 10.0092 10.3592 10.3592 11.0294 11.0294 12.9487 12.9487 13.7852 13.7852 14.0000 14.0000 14.3299 14.3299 15.1669 15.1669 15.8579 15.8579 17.2181 17.2181 17.8385 17.8385 19.2407 19.2407 20.0565 20.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.7067 ( 3006 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5583 -40.5583 -40.5547 -40.5547 -28.6018 -28.6018 -28.5522 -28.5522 -28.3245 -28.3245 -28.2921 -28.2921 -5.5086 -5.5086 -5.3592 -5.3592 -5.0098 -5.0098 -4.7674 -4.7674 6.0487 6.0487 6.4251 6.4251 6.7140 6.7140 6.9835 6.9835 7.5928 7.5928 8.6483 8.6483 9.0133 9.0133 9.2900 9.2900 9.4769 9.4769 10.2024 10.2024 10.2721 10.2721 10.7015 10.7015 13.0420 13.0420 13.5915 13.5915 13.8354 13.8354 14.1331 14.1331 15.2758 15.2758 16.0268 16.0268 17.1108 17.1108 17.6684 17.6684 19.3869 19.3869 20.0851 20.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2994 PWs) bands (ev): -72.1342 -72.1342 -72.1342 -72.1342 -40.5387 -40.5387 -40.5387 -40.5387 -28.5235 -28.5235 -28.5235 -28.5235 -28.2547 -28.2547 -28.2547 -28.2547 -5.9388 -5.9388 -5.9388 -5.9388 -4.8107 -4.8107 -4.8107 -4.8107 5.8704 5.8704 5.8704 5.8704 6.9301 6.9301 6.9301 6.9301 8.1990 8.1990 8.1990 8.1990 8.9247 8.9247 8.9247 8.9247 9.6001 9.6001 9.6001 9.6001 10.9243 10.9243 10.9243 10.9243 13.6181 13.6181 13.6181 13.6181 14.0069 14.0069 14.0069 14.0069 15.2270 15.2270 15.2270 15.2270 18.9232 18.9232 18.9232 18.9232 19.4208 19.4208 19.4208 19.4208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1767 ( 3002 PWs) bands (ev): -72.1336 -72.1336 -72.1336 -72.1336 -40.5421 -40.5421 -40.5406 -40.5406 -28.5380 -28.5380 -28.5191 -28.5191 -28.2714 -28.2714 -28.2600 -28.2600 -5.8358 -5.8358 -5.8063 -5.8063 -4.8930 -4.8930 -4.8587 -4.8587 5.9863 5.9863 6.0591 6.0591 6.8895 6.8895 6.9025 6.9025 8.2924 8.2924 8.3048 8.3048 8.8374 8.8374 8.8666 8.8666 9.2825 9.2825 9.3812 9.3812 10.9556 10.9556 10.9838 10.9838 13.6599 13.6599 13.6671 13.6671 14.1258 14.1258 14.2569 14.2569 15.0882 15.0882 15.2794 15.2794 18.5657 18.5657 18.7904 18.7904 19.2001 19.2001 19.3173 19.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3534 ( 3000 PWs) bands (ev): -72.1323 -72.1323 -72.1323 -72.1323 -40.5490 -40.5490 -40.5462 -40.5462 -28.5633 -28.5633 -28.5260 -28.5260 -28.2997 -28.2997 -28.2759 -28.2759 -5.5736 -5.5736 -5.5465 -5.5465 -5.0419 -5.0419 -4.9490 -4.9490 6.2902 6.2902 6.3649 6.3649 6.8930 6.8930 6.9973 6.9973 7.7268 7.7268 7.7523 7.7523 9.0033 9.0033 9.0833 9.0833 9.5134 9.5134 9.5227 9.5227 10.8002 10.8002 10.8207 10.8207 13.5804 13.5804 13.6593 13.6593 14.2111 14.2111 14.4187 14.4187 15.0809 15.0809 15.4375 15.4375 17.8550 17.8550 17.9696 17.9696 19.4838 19.4838 19.5243 19.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.5300 ( 3002 PWs) bands (ev): -72.1309 -72.1309 -72.1309 -72.1309 -40.5557 -40.5557 -40.5521 -40.5521 -28.5916 -28.5916 -28.5414 -28.5414 -28.3199 -28.3199 -28.2872 -28.2872 -5.4480 -5.4480 -5.4331 -5.4331 -5.0392 -5.0392 -4.8641 -4.8641 6.3070 6.3070 6.3098 6.3098 6.7635 6.7635 6.8951 6.8951 7.8122 7.8122 7.9246 7.9246 9.0579 9.0579 9.2115 9.2115 9.7134 9.7134 9.7812 9.7812 10.8391 10.8391 10.8487 10.8487 13.1581 13.1581 13.2216 13.2216 14.0283 14.0283 14.2585 14.2585 15.3654 15.3654 15.7262 15.7262 17.3999 17.3999 17.4307 17.4307 19.7746 19.7746 19.8836 19.8836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.7067 ( 3012 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5585 -40.5585 -40.5546 -40.5546 -28.6043 -28.6043 -28.5500 -28.5500 -28.3260 -28.3260 -28.2906 -28.2906 -5.4670 -5.4670 -5.4526 -5.4526 -4.9522 -4.9522 -4.7626 -4.7626 6.0963 6.0963 6.1015 6.1015 6.8295 6.8295 6.9181 6.9181 8.0831 8.0831 8.2953 8.2953 8.9451 8.9451 9.0613 9.0613 9.8474 9.8474 9.8910 9.8910 10.9541 10.9541 10.9706 10.9706 12.8980 12.8980 12.9409 12.9409 13.8562 13.8562 14.0882 14.0882 15.5204 15.5204 15.8659 15.8659 17.2769 17.2769 17.2815 17.2815 19.9131 19.9131 20.0408 20.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2982 PWs) bands (ev): -72.1345 -72.1345 -72.1339 -72.1339 -40.5414 -40.5414 -40.5361 -40.5361 -28.5319 -28.5319 -28.5185 -28.5185 -28.2551 -28.2551 -28.2510 -28.2510 -6.1955 -6.1955 -5.8125 -5.8125 -4.8428 -4.8428 -4.5551 -4.5551 5.0321 5.0321 5.8731 5.8731 6.7838 6.7838 6.9160 6.9160 7.9841 7.9841 8.5991 8.5991 9.4235 9.4235 9.5453 9.5453 9.9629 9.9629 10.1705 10.1705 10.3997 10.3997 11.1340 11.1340 12.9271 12.9271 13.4003 13.4003 13.6586 13.6586 14.0235 14.0235 14.9767 14.9767 15.6951 15.6951 17.8844 17.8844 19.2095 19.2095 19.3859 19.3859 19.8920 19.8920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1767 ( 2995 PWs) bands (ev): -72.1339 -72.1339 -72.1333 -72.1333 -40.5438 -40.5438 -40.5389 -40.5389 -28.5386 -28.5386 -28.5215 -28.5215 -28.2687 -28.2687 -28.2600 -28.2600 -6.0684 -6.0684 -5.6993 -5.6993 -4.9090 -4.9090 -4.6367 -4.6367 5.2039 5.2039 6.0257 6.0257 6.7288 6.7288 6.8815 6.8815 8.2444 8.2444 8.7315 8.7315 8.8858 8.8858 9.5100 9.5100 9.5880 9.5880 10.2889 10.2889 10.5228 10.5228 10.7872 10.7872 13.1869 13.1869 13.5296 13.5296 13.8718 13.8718 14.2189 14.2189 14.9354 14.9354 15.5430 15.5430 18.1037 18.1037 18.7616 18.7616 19.2622 19.2622 19.6386 19.6386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3534 ( 3010 PWs) bands (ev): -72.1325 -72.1325 -72.1320 -72.1320 -40.5497 -40.5497 -40.5455 -40.5455 -28.5591 -28.5591 -28.5322 -28.5322 -28.2957 -28.2957 -28.2786 -28.2786 -5.7542 -5.7542 -5.4518 -5.4518 -5.0337 -5.0337 -4.8232 -4.8232 5.6554 5.6554 6.3226 6.3226 6.7072 6.7072 6.9298 6.9298 7.7833 7.7833 8.5114 8.5114 8.8051 8.8051 9.3074 9.3074 9.7820 9.7820 10.1006 10.1006 10.3249 10.3249 10.9218 10.9218 13.3754 13.3754 13.6946 13.6946 14.1869 14.1869 14.3986 14.3986 14.8939 14.8939 15.3553 15.3553 17.8897 17.8897 18.5109 18.5109 18.8219 18.8219 19.6599 19.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.5300 ( 3007 PWs) bands (ev): -72.1310 -72.1310 -72.1307 -72.1307 -40.5555 -40.5555 -40.5523 -40.5523 -28.5846 -28.5846 -28.5490 -28.5490 -28.3153 -28.3153 -28.2919 -28.2919 -5.4704 -5.4704 -5.3321 -5.3321 -5.0617 -5.0617 -4.9066 -4.9066 6.1552 6.1552 6.3229 6.3229 6.7415 6.7415 6.8883 6.8883 7.4219 7.4219 8.0934 8.0934 9.1070 9.1070 9.2807 9.2807 9.6624 9.6624 10.2214 10.2214 10.5307 10.5307 11.1321 11.1321 13.1436 13.1436 13.8259 13.8259 14.0263 14.0263 14.4217 14.4217 14.7277 14.7277 15.6401 15.6401 17.3917 17.3917 18.1343 18.1343 18.9982 18.9982 19.7860 19.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 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 = 0.3333 0.3333-0.7067 ( 3006 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5579 -40.5579 -40.5551 -40.5551 -28.5964 -28.5964 -28.5579 -28.5579 -28.3212 -28.3212 -28.2960 -28.2960 -5.4592 -5.4592 -5.2344 -5.2344 -5.1170 -5.1170 -4.8259 -4.8259 6.0702 6.0702 6.5304 6.5304 6.7031 6.7031 6.9189 6.9189 7.1829 7.1829 8.3698 8.3698 8.9081 8.9081 9.1417 9.1417 9.9364 9.9364 10.3400 10.3400 10.6646 10.6646 11.0747 11.0747 13.0733 13.0733 13.8002 13.8002 13.8638 13.8638 14.2084 14.2084 14.8383 14.8383 15.8040 15.8040 17.2463 17.2463 17.9918 17.9918 19.0099 19.0099 19.8824 19.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2984 PWs) bands (ev): -72.1342 -72.1342 -72.1342 -72.1342 -40.5388 -40.5388 -40.5388 -40.5388 -28.5258 -28.5258 -28.5258 -28.5258 -28.2527 -28.2527 -28.2527 -28.2527 -6.0297 -6.0297 -6.0297 -6.0297 -4.6618 -4.6618 -4.6618 -4.6618 5.2666 5.2666 5.2666 5.2666 6.8114 6.8114 6.8114 6.8114 8.6392 8.6392 8.6392 8.6392 9.6544 9.6544 9.6544 9.6544 9.9761 9.9761 9.9761 9.9761 10.5880 10.5880 10.5880 10.5880 13.2008 13.2008 13.2008 13.2008 13.6656 13.6656 13.6656 13.6656 15.3797 15.3797 15.3797 15.3797 18.4212 18.4212 18.4212 18.4212 19.6993 19.6993 19.6993 19.6993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1767 ( 2992 PWs) bands (ev): -72.1336 -72.1336 -72.1336 -72.1336 -40.5418 -40.5418 -40.5409 -40.5409 -28.5359 -28.5359 -28.5252 -28.5252 -28.2673 -28.2673 -28.2608 -28.2608 -5.9178 -5.9178 -5.9018 -5.9018 -4.7476 -4.7476 -4.7260 -4.7260 5.4099 5.4099 5.4473 5.4473 6.7652 6.7652 6.7744 6.7744 8.7944 8.7944 8.8067 8.8067 9.3838 9.3838 9.4011 9.4011 9.8705 9.8705 9.8797 9.8797 10.4280 10.4280 10.4755 10.4755 13.3918 13.3918 13.4347 13.4347 13.8575 13.8575 13.9414 13.9414 15.2008 15.2008 15.2780 15.2780 18.4845 18.4845 18.6153 18.6153 19.2652 19.2652 19.3509 19.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3534 ( 3004 PWs) bands (ev): -72.1323 -72.1323 -72.1323 -72.1323 -40.5484 -40.5484 -40.5468 -40.5468 -28.5566 -28.5566 -28.5352 -28.5352 -28.2938 -28.2938 -28.2802 -28.2802 -5.6302 -5.6302 -5.6134 -5.6134 -4.9293 -4.9293 -4.8758 -4.8758 5.8064 5.8064 5.8597 5.8597 6.7234 6.7234 6.7697 6.7697 8.2471 8.2471 8.2841 8.2841 9.4014 9.4014 9.4242 9.4242 9.8325 9.8325 9.9158 9.9158 10.4437 10.4437 10.4730 10.4730 13.7008 13.7008 13.7057 13.7057 14.0671 14.0671 14.2502 14.2502 14.9154 14.9154 15.1354 15.1354 18.2398 18.2398 18.3600 18.3600 19.1365 19.1365 19.1818 19.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.5300 ( 3006 PWs) bands (ev): -72.1309 -72.1309 -72.1309 -72.1309 -40.5550 -40.5550 -40.5529 -40.5529 -28.5814 -28.5814 -28.5525 -28.5525 -28.3131 -28.3131 -28.2942 -28.2942 -5.3933 -5.3933 -5.3645 -5.3645 -5.0638 -5.0638 -4.9418 -4.9418 6.1970 6.1970 6.2088 6.2088 6.6550 6.6550 6.8166 6.8166 7.7076 7.7076 7.7772 7.7772 9.1802 9.1802 9.3044 9.3044 10.0036 10.0036 10.0047 10.0047 10.9147 10.9147 10.9286 10.9286 13.5942 13.5942 13.6049 13.6049 13.9618 13.9618 14.1893 14.1893 15.0106 15.0106 15.2922 15.2922 17.7960 17.7960 17.8276 17.8276 19.3233 19.3233 19.3698 19.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.7067 ( 3008 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5577 -40.5577 -40.5554 -40.5554 -28.5930 -28.5930 -28.5615 -28.5615 -28.3190 -28.3190 -28.2985 -28.2985 -5.3640 -5.3640 -5.3147 -5.3147 -5.0523 -5.0523 -4.9013 -4.9013 6.2382 6.2382 6.3113 6.3113 6.6163 6.6163 6.8431 6.8431 7.6550 7.6550 7.7254 7.7254 8.9805 8.9805 9.1233 9.1233 10.1968 10.1968 10.1990 10.1990 11.1016 11.1016 11.1140 11.1140 13.4389 13.4389 13.4489 13.4489 13.8672 13.8672 14.0915 14.0915 15.1342 15.1342 15.4151 15.4151 17.6419 17.6419 17.6465 17.6465 19.3665 19.3665 19.4345 19.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3020 PWs) bands (ev): -72.1342 -72.1342 -72.1342 -72.1342 -40.5388 -40.5388 -40.5388 -40.5388 -28.5270 -28.5270 -28.5270 -28.5270 -28.2517 -28.2517 -28.2517 -28.2517 -6.0690 -6.0690 -6.0690 -6.0690 -4.5929 -4.5929 -4.5929 -4.5929 5.0303 5.0303 5.0303 5.0303 6.7591 6.7591 6.7591 6.7591 9.1263 9.1263 9.1263 9.1263 9.4186 9.4186 9.4186 9.4186 10.1206 10.1206 10.1206 10.1206 10.8633 10.8633 10.8633 10.8633 12.8928 12.8928 12.8928 12.8928 13.4663 13.4663 13.4663 13.4663 15.4480 15.4480 15.4480 15.4480 18.2029 18.2029 18.2029 18.2029 19.8436 19.8436 19.8436 19.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1767 ( 2964 PWs) bands (ev): -72.1336 -72.1336 -72.1336 -72.1336 -40.5414 -40.5414 -40.5414 -40.5414 -28.5315 -28.5315 -28.5315 -28.5315 -28.2631 -28.2631 -28.2631 -28.2631 -5.9475 -5.9475 -5.9475 -5.9475 -4.6733 -4.6733 -4.6733 -4.6733 5.2006 5.2006 5.2006 5.2006 6.7117 6.7117 6.7117 6.7117 9.3786 9.3786 9.3786 9.3786 9.5046 9.5046 9.5046 9.5046 9.6107 9.6107 9.6107 9.6107 10.5697 10.5697 10.5697 10.5697 13.2086 13.2086 13.2086 13.2086 13.7538 13.7538 13.7538 13.7538 15.2683 15.2683 15.2683 15.2683 18.3979 18.3979 18.3979 18.3979 19.4438 19.4438 19.4438 19.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3534 ( 3028 PWs) bands (ev): -72.1323 -72.1323 -72.1323 -72.1323 -40.5477 -40.5477 -40.5477 -40.5477 -28.5466 -28.5466 -28.5466 -28.5466 -28.2867 -28.2867 -28.2867 -28.2867 -5.6476 -5.6476 -5.6476 -5.6476 -4.8609 -4.8609 -4.8609 -4.8609 5.6436 5.6436 5.6436 5.6436 6.6734 6.6734 6.6734 6.6734 8.5176 8.5176 8.5176 8.5176 9.6344 9.6344 9.6344 9.6344 9.8185 9.8185 9.8185 9.8185 10.4342 10.4342 10.4342 10.4342 13.6344 13.6344 13.6344 13.6344 14.2301 14.2301 14.2301 14.2301 14.8498 14.8498 14.8498 14.8498 18.5085 18.5085 18.5085 18.5085 18.9781 18.9781 18.9781 18.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5300 ( 3032 PWs) bands (ev): -72.1309 -72.1309 -72.1309 -72.1309 -40.5540 -40.5540 -40.5540 -40.5540 -28.5672 -28.5672 -28.5672 -28.5672 -28.3037 -28.3037 -28.3037 -28.3037 -5.3440 -5.3440 -5.3440 -5.3440 -5.0326 -5.0326 -5.0326 -5.0326 6.1338 6.1338 6.1338 6.1338 6.7147 6.7147 6.7147 6.7147 7.6884 7.6884 7.6884 7.6884 9.2810 9.2810 9.2810 9.2810 10.1284 10.1284 10.1284 10.1284 10.9671 10.9671 10.9671 10.9671 13.7795 13.7795 13.7795 13.7795 14.1926 14.1926 14.1926 14.1926 14.8276 14.8276 14.8276 14.8276 18.1104 18.1104 18.1104 18.1104 19.0062 19.0062 19.0062 19.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7067 ( 2984 PWs) bands (ev): -72.1303 -72.1303 -72.1303 -72.1303 -40.5565 -40.5565 -40.5565 -40.5565 -28.5773 -28.5773 -28.5773 -28.5773 -28.3089 -28.3089 -28.3089 -28.3089 -5.2381 -5.2381 -5.2381 -5.2381 -5.0775 -5.0775 -5.0775 -5.0775 6.3403 6.3403 6.3403 6.3403 6.7613 6.7613 6.7613 6.7613 7.3836 7.3836 7.3836 7.3836 9.1102 9.1102 9.1102 9.1102 10.2867 10.2867 10.2867 10.2867 11.2128 11.2128 11.2128 11.2128 13.7461 13.7461 13.7461 13.7461 14.0259 14.0259 14.0259 14.0259 14.9696 14.9696 14.9696 14.9696 17.9662 17.9662 17.9662 17.9662 18.9763 18.9763 18.9763 18.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.5249 ev ! total energy = -529.12143018 Ry Harris-Foulkes estimate = -529.12143018 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.42155777 Ry hartree contribution = 101.96240389 Ry xc contribution = -106.07185473 Ry ewald contribution = -383.59029356 Ry smearing contrib. (-TS) = -0.00012802 Ry convergence has been achieved in 11 iterations Writing output data file OsO2.save init_run : 1.54s CPU 1.61s WALL ( 1 calls) electrons : 60.27s CPU 61.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 52.61s CPU 53.64s WALL ( 11 calls) sum_band : 7.21s CPU 7.35s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.02s WALL ( 12 calls) newd : 0.41s CPU 0.42s WALL ( 12 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 1150 calls) cegterg : 51.26s CPU 52.03s WALL ( 550 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.38s WALL ( 550 calls) addusdens : 0.21s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 30.14s CPU 30.63s WALL ( 2071 calls) s_psi : 1.68s CPU 1.75s WALL ( 2071 calls) g_psi : 0.04s CPU 0.07s WALL ( 1471 calls) cdiaghg : 15.79s CPU 15.83s WALL ( 2021 calls) cegterg:over : 1.82s CPU 1.85s WALL ( 1471 calls) cegterg:upda : 1.19s CPU 1.27s WALL ( 1471 calls) cegterg:last : 0.53s CPU 0.52s WALL ( 550 calls) cdiaghg:chol : 0.88s CPU 0.91s WALL ( 2021 calls) cdiaghg:inve : 0.59s CPU 0.59s WALL ( 2021 calls) cdiaghg:para : 0.98s CPU 1.02s WALL ( 4042 calls) Called by h_psi: h_psi:vloc : 25.62s CPU 26.17s WALL ( 2071 calls) h_psi:vnl : 4.43s CPU 4.37s WALL ( 2071 calls) add_vuspsi : 2.20s CPU 2.14s WALL ( 2071 calls) General routines calbec : 2.84s CPU 2.85s WALL ( 2621 calls) fft : 0.05s CPU 0.06s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 28.79s CPU 29.47s WALL ( 483620 calls) interpolate : 0.02s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 11.97s CPU 12.27s WALL ( 484068 calls) PWSCF : 1m 5.47s CPU 1m 8.90s WALL This run was terminated on: 20:57: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=