Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 12 3 846 318 52 Max 23 13 5 853 339 60 Sum 823 433 139 30625 11753 1997 bravais-lattice index = 14 lattice parameter (alat) = 5.1684 a.u. unit-cell volume = 191.8264 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 5.168401 celldm(2)= 1.000000 celldm(3)= 1.604388 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.604388 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.623291 ) PseudoPot. # 1 for Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 Tc 15.00 98.00000 Tc( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021938 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021938 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021938 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021938 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021938 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021938 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021938 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021938 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021938 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8021938 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021938 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8021938 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1038818), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2077636), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3116454), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1038818), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2077636), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3116454), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1038818), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2077636), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3116454), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1038818), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2077636), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3116454), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1038818), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2077636), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3116454), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1038818), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2077636), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3116454), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1038818), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2077636), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3116454), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1038818), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2077636), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3116454), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1038818), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2077636), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3116454), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1038818), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2077636), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3116454), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1038818), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2077636), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3116454), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1038818), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2077636), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3116454), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1038818), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2077636), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3116454), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1038818), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2077636), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3116454), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1038818), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2077636), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3116454), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1038818), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2077636), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3116454), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 30625 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 11753 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 90, 38) NL pseudopotentials 0.05 Mb ( 45, 68) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 848) G-vector shells 0.00 Mb ( 404) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 90, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 29.99872, renormalised to 30.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.8 secs total energy = -328.13877279 Ry Harris-Foulkes estimate = -328.18686988 Ry estimated scf accuracy < 0.06962057 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.7 secs total energy = -328.15826050 Ry Harris-Foulkes estimate = -328.16788443 Ry estimated scf accuracy < 0.01562494 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12.3 secs total energy = -328.16184677 Ry Harris-Foulkes estimate = -328.16184205 Ry estimated scf accuracy < 0.00011086 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.7 total cpu time spent up to now is 15.4 secs total energy = -328.16190439 Ry Harris-Foulkes estimate = -328.16189011 Ry estimated scf accuracy < 0.00000898 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 18.6 secs total energy = -328.16191371 Ry Harris-Foulkes estimate = -328.16191233 Ry estimated scf accuracy < 0.00000931 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 1.3 total cpu time spent up to now is 20.7 secs total energy = -328.16134055 Ry Harris-Foulkes estimate = -328.16191408 Ry estimated scf accuracy < 0.00000979 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 4.0 total cpu time spent up to now is 24.7 secs total energy = -328.16098648 Ry Harris-Foulkes estimate = -328.16159811 Ry estimated scf accuracy < 0.00000632 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 4.3 total cpu time spent up to now is 28.9 secs total energy = -328.16161391 Ry Harris-Foulkes estimate = -328.16136311 Ry estimated scf accuracy < 0.00000076 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 4.2 total cpu time spent up to now is 32.9 secs total energy = -328.16172855 Ry Harris-Foulkes estimate = -328.16164848 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 4.3 total cpu time spent up to now is 37.1 secs total energy = -328.16173803 Ry Harris-Foulkes estimate = -328.16173781 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 2.2 total cpu time spent up to now is 39.9 secs total energy = -328.16172626 Ry Harris-Foulkes estimate = -328.16173804 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-11, avg # of iterations = 4.8 total cpu time spent up to now is 44.6 secs total energy = -328.16173671 Ry Harris-Foulkes estimate = -328.16173478 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-11, avg # of iterations = 4.2 total cpu time spent up to now is 48.5 secs total energy = -328.16173755 Ry Harris-Foulkes estimate = -328.16173791 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 3.2 total cpu time spent up to now is 52.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1461 PWs) bands (ev): -44.0272 -44.0272 -43.7796 -43.7796 -18.0150 -18.0150 -17.4087 -17.4087 -15.3084 -15.3084 -14.6042 -14.6042 -14.4018 -14.4018 -14.3691 -14.3691 15.4261 15.4261 17.2911 17.2911 21.0789 21.0789 21.2455 21.2455 21.2904 21.2904 21.7897 21.7897 22.0310 22.0310 22.5923 22.5923 22.7156 22.7156 24.4440 24.4440 25.2504 25.2504 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 0.9611 0.9611 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1039 ( 1472 PWs) bands (ev): -44.0110 -44.0110 -43.7965 -43.7965 -17.9690 -17.9690 -17.4442 -17.4442 -15.2558 -15.2558 -14.5907 -14.5907 -14.4431 -14.4431 -14.4155 -14.4155 15.7303 15.7303 17.3828 17.3828 20.9620 20.9620 21.0639 21.0639 21.1702 21.1702 21.6286 21.6286 21.8447 21.8447 22.9917 22.9917 23.0820 23.0820 23.5974 23.5974 25.2717 25.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2078 ( 1466 PWs) bands (ev): -43.9663 -43.9663 -43.8425 -43.8425 -17.8471 -17.8471 -17.5442 -17.5442 -15.1051 -15.1051 -14.6364 -14.6364 -14.5539 -14.5539 -14.4528 -14.4528 16.5267 16.5267 17.5453 17.5453 20.7678 20.7678 20.8638 20.8638 21.0372 21.0372 21.2775 21.2775 21.4528 21.4528 21.9824 21.9824 23.8028 23.8028 23.8724 23.8724 25.1316 25.1316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3116 ( 1496 PWs) bands (ev): -43.9048 -43.9048 -43.9048 -43.9048 -17.6904 -17.6904 -17.6904 -17.6904 -14.8815 -14.8815 -14.8815 -14.8815 -14.5037 -14.5037 -14.5037 -14.5037 17.3464 17.3464 17.3464 17.3464 20.8465 20.8465 20.8465 20.8465 20.9745 20.9745 20.9745 20.9745 21.1523 21.1523 21.1523 21.1523 24.6108 24.6108 24.6108 24.6109 24.6843 24.6843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1453 PWs) bands (ev): -44.0116 -44.0116 -43.7727 -43.7727 -18.0170 -18.0170 -17.4441 -17.4441 -15.3144 -15.3144 -14.6522 -14.6522 -14.4636 -14.4636 -14.3892 -14.3892 15.7357 15.7357 17.5417 17.5417 20.6444 20.6444 21.4452 21.4452 21.6563 21.6563 21.7545 21.7545 22.1850 22.1850 22.2258 22.2258 22.4619 22.4619 23.1959 23.1959 25.4532 25.4532 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1039 ( 1465 PWs) bands (ev): -43.9959 -43.9959 -43.7891 -43.7891 -17.9743 -17.9743 -17.4781 -17.4781 -15.2635 -15.2635 -14.6383 -14.6383 -14.5094 -14.5094 -14.4267 -14.4267 16.0273 16.0273 17.6449 17.6449 20.6548 20.6548 21.2082 21.2082 21.3116 21.3116 21.3901 21.3901 21.9766 21.9766 22.6370 22.6370 22.8975 22.8975 23.1319 23.1319 25.4283 25.4283 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2078 ( 1477 PWs) bands (ev): -43.9528 -43.9528 -43.8334 -43.8334 -17.8605 -17.8605 -17.5742 -17.5742 -15.1182 -15.1182 -14.6796 -14.6796 -14.5945 -14.5945 -14.4823 -14.4823 16.8000 16.8000 17.8379 17.8379 20.6145 20.6145 20.7207 20.7207 20.8003 20.8003 21.1735 21.1735 21.5834 21.5834 22.0214 22.0214 23.7367 23.7367 23.8790 23.8790 25.1951 25.1951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3116 ( 1480 PWs) bands (ev): -43.8934 -43.8934 -43.8934 -43.8934 -17.7129 -17.7129 -17.7129 -17.7129 -14.9058 -14.9058 -14.9058 -14.9058 -14.5407 -14.5407 -14.5407 -14.5407 17.6342 17.6342 17.6342 17.6342 20.3082 20.3082 20.3082 20.3082 21.1623 21.1623 21.1623 21.1623 21.3386 21.3386 21.3386 21.3386 24.5932 24.5932 24.5932 24.5932 24.8299 24.8299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1467 PWs) bands (ev): -43.9688 -43.9688 -43.7552 -43.7552 -18.0257 -18.0257 -17.5433 -17.5433 -15.3281 -15.3281 -14.7706 -14.7706 -14.6360 -14.6360 -14.4360 -14.4360 16.5596 16.5596 18.0821 18.0821 20.0934 20.0934 20.8113 20.8113 21.3534 21.3534 21.9580 21.9580 22.2270 22.2270 22.4052 22.4052 22.5871 22.5871 22.9125 22.9125 25.7087 25.7087 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1039 ( 1466 PWs) bands (ev): -43.9547 -43.9547 -43.7698 -43.7698 -17.9916 -17.9916 -17.5737 -17.5737 -15.2831 -15.2831 -14.7554 -14.7554 -14.6764 -14.6764 -14.4653 -14.4653 16.7910 16.7910 18.2179 18.2179 20.1560 20.1560 20.4638 20.4638 21.0872 21.0872 21.7182 21.7182 22.1274 22.1274 22.5601 22.5601 22.9177 22.9177 23.1702 23.1702 25.6127 25.6127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2078 ( 1482 PWs) bands (ev): -43.9161 -43.9161 -43.8094 -43.8094 -17.8997 -17.8997 -17.6584 -17.6584 -15.1583 -15.1583 -14.8124 -14.8124 -14.6924 -14.6924 -14.5363 -14.5363 17.4179 17.4179 18.5102 18.5102 19.7481 19.7481 20.3077 20.3077 20.6111 20.6111 21.6410 21.6410 21.7800 21.7800 22.2467 22.2467 23.6598 23.6598 24.0697 24.0697 25.2338 25.2338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3116 ( 1484 PWs) bands (ev): -43.8630 -43.8630 -43.8630 -43.8630 -17.7772 -17.7772 -17.7772 -17.7772 -14.9848 -14.9848 -14.9848 -14.9848 -14.6197 -14.6197 -14.6197 -14.6197 18.2163 18.2163 18.2163 18.2163 19.7359 19.7359 19.7359 19.7359 21.1060 21.1060 21.1060 21.1060 21.8614 21.8614 21.8614 21.8614 24.5284 24.5284 24.5284 24.5284 25.2792 25.2792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1475 PWs) bands (ev): -43.9094 -43.9094 -43.7351 -43.7351 -18.0426 -18.0426 -17.6845 -17.6845 -15.3391 -15.3391 -14.8998 -14.8998 -14.8571 -14.8571 -14.5034 -14.5034 17.4906 17.4906 18.1894 18.1894 19.4901 19.4901 20.1784 20.1784 21.2707 21.2707 21.5055 21.5055 22.1241 22.1241 23.3854 23.3854 23.5479 23.5479 23.9608 23.9608 25.9268 25.9268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1039 ( 1464 PWs) bands (ev): -43.8979 -43.8979 -43.7469 -43.7469 -18.0202 -18.0202 -17.7096 -17.7096 -15.3078 -15.3078 -14.9118 -14.9118 -14.8544 -14.8544 -14.5238 -14.5238 17.5120 17.5120 18.3474 18.3474 19.5068 19.5068 20.1373 20.1373 20.9820 20.9820 21.6004 21.6004 22.3037 22.3037 23.4802 23.4802 23.7215 23.7215 23.8129 23.8129 25.7659 25.7659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2078 ( 1462 PWs) bands (ev): -43.8662 -43.8662 -43.7791 -43.7791 -17.9576 -17.9576 -17.7778 -17.7778 -15.2243 -15.2243 -14.9975 -14.9975 -14.7859 -14.7859 -14.5871 -14.5871 17.6932 17.6932 18.6069 18.6069 19.1918 19.1918 20.0884 20.0884 21.0091 21.0091 21.9505 21.9505 22.1279 22.1279 23.1314 23.1314 24.0618 24.0618 24.4608 24.4608 25.3093 25.3093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3116 ( 1474 PWs) bands (ev): -43.8228 -43.8228 -43.8228 -43.8228 -17.8692 -17.8692 -17.8692 -17.8692 -15.1124 -15.1124 -15.1124 -15.1124 -14.6843 -14.6843 -14.6843 -14.6843 18.1394 18.1394 18.1394 18.1394 19.6012 19.6012 19.6012 19.6012 21.5737 21.5737 21.5737 21.5737 22.5139 22.5139 22.5139 22.5139 24.6719 24.6719 24.6719 24.6719 25.8222 25.8222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1473 PWs) bands (ev): -43.8491 -43.8491 -43.7218 -43.7218 -18.0587 -18.0587 -17.8309 -17.8309 -15.3380 -15.3380 -15.0635 -15.0635 -14.9848 -14.9848 -14.5762 -14.5762 17.6235 17.6235 18.1387 18.1387 18.5431 18.5431 20.9289 20.9289 21.0641 21.0641 21.7985 21.7985 21.8151 21.8151 24.6896 24.6896 25.0789 25.0789 25.2808 25.2808 26.0631 26.0631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1039 ( 1470 PWs) bands (ev): -43.8406 -43.8406 -43.7303 -43.7303 -18.0480 -18.0480 -17.8499 -17.8499 -15.3272 -15.3272 -15.1023 -15.1023 -14.9342 -14.9342 -14.5877 -14.5877 17.5376 17.5376 17.9259 17.9259 19.1820 19.1820 20.0408 20.0408 21.2745 21.2745 21.7431 21.7431 22.7625 22.7625 24.7248 24.7248 24.8169 24.8169 25.1176 25.1176 25.9022 25.9022 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 0.4411 0.4411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2078 ( 1466 PWs) bands (ev): -43.8174 -43.8174 -43.7537 -43.7537 -18.0150 -18.0150 -17.8997 -17.8997 -15.2945 -15.2945 -15.1706 -15.1706 -14.8321 -14.8321 -14.6323 -14.6323 17.4234 17.4234 18.0704 18.0704 19.0851 19.0851 19.6899 19.6899 21.8814 21.8814 22.0851 22.0851 23.5151 23.5151 23.9116 23.9116 24.9698 24.9698 25.1331 25.1331 25.6007 25.6007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3116 ( 1466 PWs) bands (ev): -43.7856 -43.7856 -43.7856 -43.7856 -17.9616 -17.9616 -17.9616 -17.9616 -15.2400 -15.2400 -15.2400 -15.2400 -14.7193 -14.7193 -14.7193 -14.7193 17.7053 17.7053 17.7053 17.7053 19.3002 19.3002 19.3002 19.3002 22.8143 22.8143 22.8143 22.8143 23.0020 23.0020 23.0020 23.0020 25.2634 25.2634 25.2634 25.2634 26.3909 26.3909 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 0.0172 0.0172 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1471 PWs) bands (ev): -43.8073 -43.8073 -43.7196 -43.7196 -18.0577 -18.0577 -17.9363 -17.9363 -15.3121 -15.3121 -15.2107 -15.2107 -15.0142 -15.0142 -14.6277 -14.6277 17.3738 17.3738 18.0525 18.0525 18.1458 18.1458 20.8584 20.8584 21.6276 21.6276 21.6939 21.6939 22.2080 22.2080 25.5963 25.5963 25.9696 25.9696 26.1505 26.1505 27.4251 27.4251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1039 ( 1473 PWs) bands (ev): -43.8014 -43.8014 -43.7254 -43.7254 -18.0562 -18.0562 -17.9494 -17.9494 -15.3178 -15.3178 -15.2418 -15.2418 -14.9555 -14.9555 -14.6332 -14.6332 17.3812 17.3812 17.5335 17.5335 19.0097 19.0097 20.0795 20.0795 21.1024 21.1024 22.1777 22.1777 23.4137 23.4137 25.3767 25.3767 25.7091 25.7091 26.0903 26.0903 27.0165 27.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2078 ( 1471 PWs) bands (ev): -43.7853 -43.7853 -43.7415 -43.7415 -18.0461 -18.0461 -17.9826 -17.9826 -15.3254 -15.3254 -15.2860 -15.2860 -14.8419 -14.8419 -14.6624 -14.6624 17.1779 17.1779 17.7353 17.7353 19.0039 19.0039 19.4237 19.4237 21.8057 21.8057 22.6697 22.6697 24.2024 24.2024 25.0036 25.0036 25.7587 25.7587 25.9350 25.9350 26.0771 26.0771 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3116 ( 1474 PWs) bands (ev): -43.7634 -43.7634 -43.7634 -43.7634 -18.0201 -18.0201 -18.0201 -18.0201 -15.3162 -15.3162 -15.3162 -15.3162 -14.7335 -14.7335 -14.7335 -14.7335 17.4365 17.4365 17.4365 17.4365 19.0637 19.0637 19.0637 19.0637 22.8939 22.8939 22.8939 22.8939 24.0600 24.0600 24.0600 24.0600 25.8796 25.8796 25.8796 25.8796 27.0255 27.0255 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1457 PWs) bands (ev): -43.9824 -43.9824 -43.7606 -43.7606 -18.0225 -18.0225 -17.5112 -17.5112 -15.3238 -15.3238 -14.7364 -14.7364 -14.5791 -14.5791 -14.4238 -14.4238 16.3110 16.3110 17.9684 17.9684 20.1489 20.1489 21.2872 21.2872 21.4958 21.4958 21.8414 21.8414 22.0041 22.0041 22.1123 22.1123 22.7403 22.7403 22.8786 22.8786 25.5967 25.5967 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 0.8015 0.8015 0.0002 0.0002 0.0000 0.0000 k = 0.0909 0.1575 0.1039 ( 1475 PWs) bands (ev): -43.9678 -43.9678 -43.7757 -43.7757 -17.9857 -17.9857 -17.5430 -17.5430 -15.2766 -15.2766 -14.7215 -14.7215 -14.6226 -14.6226 -14.4551 -14.4551 16.5692 16.5692 18.0948 18.0948 20.2146 20.2146 20.7149 20.7149 21.2285 21.2285 21.6681 21.6681 22.0102 22.0102 22.3638 22.3638 23.0014 23.0014 23.0958 23.0958 25.5331 25.5331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2078 ( 1480 PWs) bands (ev): -43.9277 -43.9277 -43.8168 -43.8168 -17.8868 -17.8868 -17.6312 -17.6312 -15.1444 -15.1444 -14.7675 -14.7675 -14.6652 -14.6652 -14.5230 -14.5230 17.2661 17.2661 18.3586 18.3586 19.9764 19.9764 20.3478 20.3478 20.6273 20.6273 21.5354 21.5354 21.7646 21.7646 22.0657 22.0657 23.7226 23.7226 23.9631 23.9631 25.2162 25.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3116 ( 1480 PWs) bands (ev): -43.8725 -43.8725 -43.8725 -43.8725 -17.7575 -17.7575 -17.7551 -17.7551 -14.9688 -14.9688 -14.9449 -14.9449 -14.6102 -14.6102 -14.5885 -14.5885 18.1078 18.1078 18.1110 18.1110 19.8315 19.8315 19.8336 19.8336 21.0471 21.0471 21.0761 21.0761 21.7090 21.7090 21.7500 21.7500 24.5363 24.5363 24.5407 24.5407 25.1508 25.1509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1460 PWs) bands (ev): -43.9312 -43.9312 -43.7418 -43.7418 -18.0355 -18.0355 -17.6308 -17.6308 -15.3323 -15.3323 -14.8666 -14.8666 -14.7662 -14.7662 -14.4882 -14.4882 17.2660 17.2660 18.4334 18.4334 19.7188 19.7188 20.0037 20.0037 21.2413 21.2413 21.3917 21.3917 22.4616 22.4616 22.7235 22.7235 23.0960 23.0960 23.8461 23.8461 25.7647 25.7647 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 0.9325 0.9325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1039 ( 1471 PWs) bands (ev): -43.9187 -43.9187 -43.7547 -43.7547 -18.0088 -18.0088 -17.6580 -17.6580 -15.2955 -15.2955 -14.8553 -14.8553 -14.7945 -14.7945 -14.5106 -14.5106 17.4103 17.4103 18.5876 18.5876 19.6718 19.6718 19.9352 19.9352 20.9543 20.9543 21.5959 21.5959 22.1104 22.1104 22.8700 22.8700 23.4929 23.4929 23.7747 23.7747 25.6603 25.6603 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2078 ( 1469 PWs) bands (ev): -43.8844 -43.8844 -43.7897 -43.7897 -17.9353 -17.9353 -17.7324 -17.7324 -15.1968 -15.1968 -14.9229 -14.9229 -14.7660 -14.7660 -14.5751 -14.5751 17.8153 17.8153 18.9952 18.9952 19.1748 19.1748 20.1353 20.1353 20.5264 20.5264 21.5059 21.5059 21.9395 21.9395 22.8045 22.8045 24.0384 24.0384 24.3055 24.3055 25.2964 25.2964 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 0.0346 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3116 ( 1476 PWs) bands (ev): -43.8372 -43.8372 -43.8372 -43.8372 -17.8373 -17.8373 -17.8309 -17.8309 -15.0889 -15.0889 -15.0298 -15.0298 -14.6990 -14.6990 -14.6458 -14.6458 18.4142 18.4142 18.4230 18.4230 19.6878 19.6878 19.6953 19.6953 20.8622 20.8622 20.8804 20.8804 22.3263 22.3263 22.3778 22.3778 24.6760 24.6760 24.6788 24.6788 25.6658 25.6658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 1473 PWs) bands (ev): -43.8709 -43.8709 -43.7254 -43.7254 -18.0526 -18.0526 -17.7734 -17.7734 -15.3304 -15.3304 -15.0009 -15.0009 -14.9504 -14.9504 -14.5684 -14.5684 17.9806 17.9806 18.2903 18.2903 18.9243 18.9243 20.1561 20.1561 20.9852 20.9852 21.5379 21.5379 22.0613 22.0613 23.7094 23.7094 24.3764 24.3764 25.2948 25.2948 25.8981 25.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1039 ( 1472 PWs) bands (ev): -43.8613 -43.8613 -43.7352 -43.7352 -18.0374 -18.0374 -17.7950 -17.7950 -15.3138 -15.3138 -15.0266 -15.0266 -14.9214 -14.9214 -14.5808 -14.5808 17.8278 17.8278 18.3933 18.3933 19.1820 19.1820 19.9501 19.9501 21.0045 21.0045 21.6395 21.6395 22.1677 22.1677 23.6876 23.6876 24.5951 24.5951 24.8943 24.8943 25.9247 25.9247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2078 ( 1466 PWs) bands (ev): -43.8348 -43.8348 -43.7620 -43.7620 -17.9929 -17.9929 -17.8520 -17.8520 -15.2695 -15.2695 -15.0935 -15.0935 -14.8377 -14.8377 -14.6266 -14.6266 17.7713 17.7713 18.5460 18.5460 19.0625 19.0625 20.0639 20.0639 21.0822 21.0822 21.8204 21.8204 22.3100 22.3100 23.5040 23.5040 24.6538 24.6538 25.1125 25.1125 25.7692 25.7692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3116 ( 1468 PWs) bands (ev): -43.7985 -43.7985 -43.7985 -43.7985 -17.9309 -17.9309 -17.9203 -17.9203 -15.2287 -15.2287 -15.1459 -15.1459 -14.7592 -14.7592 -14.6861 -14.6861 18.0559 18.0559 18.0680 18.0680 19.5980 19.5980 19.6054 19.6054 21.6073 21.6073 21.6479 21.6479 22.6688 22.6688 22.7461 22.7461 25.3284 25.3284 25.3333 25.3333 26.2839 26.2839 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 0.9987 0.9987 0.7246 0.7246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1472 PWs) bands (ev): -43.8183 -43.8183 -43.7192 -43.7192 -18.0595 -18.0595 -17.8993 -17.8993 -15.3135 -15.3135 -15.1523 -15.1523 -15.0262 -15.0262 -14.6414 -14.6414 17.7309 17.7309 18.2341 18.2341 18.3601 18.3601 20.8102 20.8102 21.0539 21.0539 21.6894 21.6894 22.0577 22.0577 24.9941 24.9941 25.4308 25.4308 25.9653 25.9653 26.9861 26.9861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1039 ( 1472 PWs) bands (ev): -43.8116 -43.8116 -43.7258 -43.7258 -18.0545 -18.0545 -17.9147 -17.9147 -15.3216 -15.3216 -15.1828 -15.1828 -14.9692 -14.9692 -14.6452 -14.6452 17.6217 17.6217 17.9205 17.9205 19.1586 19.1586 19.9615 19.9615 20.9910 20.9910 22.0987 22.0987 22.6500 22.6500 24.8247 24.8247 25.4187 25.4187 25.6160 25.6160 26.9675 26.9675 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2078 ( 1467 PWs) bands (ev): -43.7935 -43.7935 -43.7440 -43.7440 -18.0363 -18.0363 -17.9537 -17.9537 -15.3331 -15.3331 -15.2244 -15.2244 -14.8628 -14.8628 -14.6691 -14.6691 17.4498 17.4498 18.1136 18.1136 19.0282 19.0282 19.7296 19.7296 21.2610 21.2610 22.5574 22.5574 23.3499 23.3499 23.9710 23.9710 25.1179 25.1179 26.0270 26.0270 26.7669 26.7669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3116 ( 1470 PWs) bands (ev): -43.7687 -43.7687 -43.7687 -43.7687 -18.0071 -18.0071 -17.9934 -17.9934 -15.3362 -15.3362 -15.2431 -15.2431 -14.7880 -14.7880 -14.7075 -14.7075 17.7138 17.7138 17.7279 17.7279 19.2951 19.2951 19.2997 19.2997 22.2810 22.2810 22.3170 22.3170 23.3500 23.3500 23.4062 23.4062 25.7036 25.7036 25.7413 25.7413 27.3684 27.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1472 PWs) bands (ev): -43.7950 -43.7950 -43.7204 -43.7204 -18.0525 -18.0525 -17.9582 -17.9582 -15.2792 -15.2792 -15.2428 -15.2428 -15.0398 -15.0398 -14.6731 -14.6731 17.5850 17.5850 17.9977 17.9977 18.3500 18.3500 20.7651 20.7651 21.5122 21.5122 21.5443 21.5443 22.2812 22.2812 25.7279 25.7279 25.7795 25.7795 26.0033 26.0033 28.4078 28.4078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1039 ( 1463 PWs) bands (ev): -43.7899 -43.7899 -43.7254 -43.7254 -18.0530 -18.0530 -17.9695 -17.9695 -15.3063 -15.3063 -15.2618 -15.2618 -14.9761 -14.9761 -14.6733 -14.6733 17.5047 17.5047 17.7213 17.7213 19.1051 19.1051 20.0480 20.0480 20.8293 20.8293 22.3720 22.3720 22.9944 22.9944 25.2976 25.2976 25.7505 25.7505 25.9379 25.9379 28.0500 28.0500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2078 ( 1467 PWs) bands (ev): -43.7763 -43.7763 -43.7390 -43.7390 -18.0488 -18.0488 -17.9974 -17.9974 -15.3564 -15.3564 -15.2746 -15.2746 -14.8653 -14.8653 -14.6869 -14.6869 17.3157 17.3157 17.9509 17.9509 19.0178 19.0178 19.5951 19.5951 21.1792 21.1792 23.0137 23.0137 23.6079 23.6079 24.3271 24.3271 25.6648 25.6648 26.1053 26.1053 27.4561 27.4561 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 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 = 0.0909 0.5774-0.3116 ( 1464 PWs) bands (ev): -43.7576 -43.7576 -43.7576 -43.7576 -18.0365 -18.0365 -18.0216 -18.0216 -15.3759 -15.3759 -15.2801 -15.2801 -14.7961 -14.7961 -14.7140 -14.7140 17.5889 17.5889 17.6036 17.6036 19.1707 19.1707 19.1744 19.1744 22.3250 22.3250 22.3408 22.3408 24.0154 24.0154 24.0307 24.0307 25.6577 25.6577 25.7227 25.7227 28.1041 28.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1474 PWs) bands (ev): -43.8788 -43.8788 -43.7270 -43.7270 -18.0494 -18.0494 -17.7507 -17.7507 -15.3203 -15.3203 -14.9996 -14.9996 -14.9136 -14.9136 -14.5786 -14.5786 18.2324 18.2324 18.8954 18.8954 19.1398 19.1398 19.2064 19.2064 20.8198 20.8198 21.4257 21.4257 22.2512 22.2512 23.1083 23.1083 24.3642 24.3642 25.3312 25.3312 25.7521 25.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1039 ( 1463 PWs) bands (ev): -43.8687 -43.8687 -43.7373 -43.7373 -18.0323 -18.0323 -17.7730 -17.7730 -15.3028 -15.3028 -15.0000 -15.0000 -14.9136 -14.9136 -14.5893 -14.5893 18.2173 18.2173 18.7633 18.7633 19.2723 19.2723 19.3954 19.3954 20.9560 20.9560 21.4166 21.4166 21.9377 21.9377 23.2178 23.2178 24.6523 24.6523 24.8314 24.8314 25.9357 25.9357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2078 ( 1468 PWs) bands (ev): -43.8411 -43.8411 -43.7653 -43.7653 -17.9833 -17.9833 -17.8328 -17.8328 -15.2581 -15.2581 -15.0529 -15.0529 -14.8518 -14.8518 -14.6308 -14.6308 18.2243 18.2243 18.5838 18.5838 19.6284 19.6284 19.8006 19.8006 20.8436 20.8436 21.1114 21.1114 21.8197 21.8197 23.3215 23.3215 24.6501 24.6501 25.1525 25.1525 25.9279 25.9279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3116 ( 1474 PWs) bands (ev): -43.8033 -43.8033 -43.8033 -43.8033 -17.9181 -17.9181 -17.9035 -17.9035 -15.2223 -15.2223 -15.0990 -15.0990 -14.7882 -14.7882 -14.6782 -14.6782 18.3552 18.3552 18.3730 18.3730 20.0963 20.0963 20.1304 20.1304 20.5353 20.5353 20.5381 20.5381 22.4723 22.4723 22.5502 22.5502 25.5035 25.5035 25.5104 25.5104 26.2976 26.2977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1469 PWs) bands (ev): -43.8246 -43.8246 -43.7191 -43.7191 -18.0578 -18.0578 -17.8709 -17.8709 -15.2901 -15.2901 -15.1264 -15.1264 -15.0312 -15.0312 -14.6823 -14.6823 18.4325 18.4325 18.5659 18.5659 18.7869 18.7869 19.8830 19.8830 20.6193 20.6193 21.7919 21.7919 21.9061 21.9061 23.8879 23.8879 25.4265 25.4265 25.7289 25.7289 27.0473 27.0473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1039 ( 1465 PWs) bands (ev): -43.8176 -43.8176 -43.7262 -43.7262 -18.0503 -18.0503 -17.8877 -17.8877 -15.3089 -15.3089 -15.1349 -15.1349 -14.9932 -14.9932 -14.6796 -14.6796 18.1732 18.1732 18.7297 18.7297 18.9968 18.9968 19.6948 19.6948 20.9432 20.9432 21.6283 21.6283 21.9468 21.9468 23.9052 23.9052 25.1011 25.1011 25.6881 25.6881 27.2461 27.2461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2078 ( 1468 PWs) bands (ev): -43.7983 -43.7983 -43.7455 -43.7455 -18.0264 -18.0264 -17.9304 -17.9304 -15.3347 -15.3347 -15.1628 -15.1628 -14.9051 -14.9051 -14.6877 -14.6877 18.0365 18.0365 18.6047 18.6047 19.1754 19.1754 20.2789 20.2789 20.6587 20.6587 21.5076 21.5076 22.1540 22.1540 23.5244 23.5244 24.8681 24.8681 26.1011 26.1011 27.4070 27.4070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3116 ( 1464 PWs) bands (ev): -43.7719 -43.7719 -43.7719 -43.7719 -17.9941 -17.9941 -17.9720 -17.9720 -15.3440 -15.3440 -15.1779 -15.1779 -14.8504 -14.8504 -14.7047 -14.7047 18.1831 18.1831 18.2074 18.2074 19.8217 19.8217 19.8442 19.8442 21.1661 21.1661 21.2046 21.2046 22.4890 22.4890 22.5950 22.5950 25.8907 25.8907 25.8969 25.8969 27.8271 27.8287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1461 PWs) bands (ev): -43.7851 -43.7851 -43.7216 -43.7216 -18.0500 -18.0500 -17.9576 -17.9576 -15.2623 -15.2623 -15.2113 -15.2113 -15.0799 -15.0799 -14.7604 -14.7604 18.0467 18.0467 18.2861 18.2861 18.8518 18.8518 20.6415 20.6415 20.6927 20.6927 21.4206 21.4206 22.3265 22.3265 24.9005 24.9005 25.6965 25.6965 25.7550 25.7550 28.6813 28.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1039 ( 1463 PWs) bands (ev): -43.7808 -43.7808 -43.7258 -43.7258 -18.0502 -18.0502 -17.9690 -17.9690 -15.3200 -15.3200 -15.2161 -15.2161 -15.0129 -15.0129 -14.7477 -14.7477 17.8688 17.8688 18.4332 18.4332 19.2600 19.2600 19.8790 19.8790 20.6693 20.6693 21.9235 21.9235 22.4491 22.4491 24.8180 24.8180 25.1113 25.1113 25.9240 25.9240 28.7767 28.7767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2078 ( 1469 PWs) bands (ev): -43.7691 -43.7691 -43.7374 -43.7374 -18.0470 -18.0470 -17.9953 -17.9953 -15.3902 -15.3902 -15.2266 -15.2266 -14.9194 -14.9194 -14.7264 -14.7264 17.8032 17.8032 18.6621 18.6621 19.0534 19.0534 20.1869 20.1869 20.2985 20.2985 22.1524 22.1524 22.8462 22.8462 23.7691 23.7691 25.1272 25.1272 26.0760 26.0760 28.9670 28.9670 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3116 ( 1470 PWs) bands (ev): -43.7532 -43.7532 -43.7532 -43.7532 -18.0401 -18.0401 -18.0135 -18.0135 -15.4163 -15.4163 -15.2323 -15.2323 -14.8783 -14.8783 -14.7187 -14.7187 18.0870 18.0870 18.1156 18.1156 19.5570 19.5570 19.5749 19.5749 21.3835 21.3835 21.4080 21.4080 23.1278 23.1278 23.2212 23.2212 25.6722 25.6722 25.6746 25.6746 29.4749 29.4749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1460 PWs) bands (ev): -43.7813 -43.7813 -43.7222 -43.7222 -18.0497 -18.0497 -17.9532 -17.9532 -15.2412 -15.2412 -15.2139 -15.2139 -15.0782 -15.0782 -14.8158 -14.8158 18.0889 18.0889 18.9534 18.9534 19.2384 19.2384 19.8778 19.8778 20.5702 20.5702 21.3749 21.3749 22.3560 22.3560 24.3469 24.3469 25.5819 25.5819 25.7365 25.7365 28.7776 28.7776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1039 ( 1458 PWs) bands (ev): -43.7773 -43.7773 -43.7261 -43.7261 -18.0493 -18.0493 -17.9649 -17.9649 -15.3239 -15.3239 -15.1889 -15.1889 -15.0280 -15.0280 -14.7912 -14.7912 18.1695 18.1695 18.9757 18.9757 19.4046 19.4046 19.4501 19.4501 21.0640 21.0640 21.1201 21.1201 22.3054 22.3054 24.3845 24.3845 24.9409 24.9409 25.9227 25.9227 29.0264 29.0264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2078 ( 1465 PWs) bands (ev): -43.7664 -43.7664 -43.7368 -43.7368 -18.0454 -18.0454 -17.9912 -17.9912 -15.4023 -15.4023 -15.1971 -15.1971 -14.9535 -14.9535 -14.7454 -14.7454 18.3167 18.3167 18.7127 18.7127 19.4748 19.4748 19.8620 19.8620 20.6578 20.6578 21.3542 21.3542 22.2725 22.2725 23.4972 23.4972 25.0044 25.0044 26.0791 26.0791 29.4457 29.4457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3116 ( 1458 PWs) bands (ev): -43.7516 -43.7516 -43.7516 -43.7516 -18.0394 -18.0394 -18.0083 -18.0083 -15.4310 -15.4310 -15.2038 -15.2038 -14.9225 -14.9225 -14.7240 -14.7240 18.4439 18.4439 18.4789 18.4789 19.8149 19.8149 19.8558 19.8558 20.9367 20.9367 20.9622 20.9622 22.5023 22.5023 22.6349 22.6349 25.7040 25.7040 25.7250 25.7250 30.0420 30.0420 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1452 PWs) bands (ev): -43.7568 -43.7568 -43.7315 -43.7315 -18.0324 -18.0324 -17.9971 -17.9971 -15.2573 -15.2573 -15.2170 -15.2170 -15.0604 -15.0604 -14.8973 -14.8973 17.9636 17.9636 19.0673 19.0673 19.2806 19.2806 20.0820 20.0820 20.6989 20.6989 21.0652 21.0652 22.6128 22.6128 24.9042 24.9042 25.3825 25.3825 25.5322 25.5322 30.0915 30.0915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1039 ( 1457 PWs) bands (ev): -43.7551 -43.7551 -43.7332 -43.7332 -18.0367 -18.0367 -18.0047 -18.0047 -15.3416 -15.3416 -15.2018 -15.2018 -15.0169 -15.0169 -14.8535 -14.8535 18.1151 18.1151 19.1295 19.1295 19.2279 19.2279 19.7924 19.7924 20.7775 20.7775 21.1584 21.1584 22.5785 22.5785 24.8000 24.8000 24.9875 24.9875 25.5116 25.5116 30.4629 30.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2078 ( 1463 PWs) bands (ev): -43.7504 -43.7504 -43.7377 -43.7377 -18.0483 -18.0483 -18.0167 -18.0167 -15.4308 -15.4308 -15.2091 -15.2091 -14.9677 -14.9677 -14.7699 -14.7699 18.3987 18.3987 19.0504 19.0504 19.3490 19.3490 19.5319 19.5319 20.8288 20.8288 21.2017 21.2017 22.5620 22.5620 23.5406 23.5406 25.1984 25.1984 25.6078 25.6078 31.1107 31.1107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3116 ( 1458 PWs) bands (ev): -43.7440 -43.7440 -43.7440 -43.7440 -18.0555 -18.0555 -18.0211 -18.0211 -15.4638 -15.4638 -15.2149 -15.2149 -14.9489 -14.9489 -14.7317 -14.7317 18.6471 18.6471 18.6897 18.6897 19.5839 19.5839 19.6213 19.6213 20.9552 20.9552 20.9790 20.9790 22.6834 22.6834 22.8310 22.8310 25.4443 25.4443 25.4777 25.4777 31.4875 31.4875 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 0.9962 0.9962 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.7593 ev ! total energy = -328.16173792 Ry Harris-Foulkes estimate = -328.16173771 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.10274630 Ry hartree contribution = 44.43416754 Ry xc contribution = -41.57918709 Ry ewald contribution = -283.91389731 Ry smearing contrib. (-TS) = -0.00007476 Ry convergence has been achieved in 14 iterations Writing output data file Tc.save init_run : 1.04s CPU 1.10s WALL ( 1 calls) electrons : 48.34s CPU 49.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.93s CPU 0.97s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 41.80s CPU 43.06s WALL ( 15 calls) sum_band : 6.07s CPU 6.22s WALL ( 15 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.02s CPU 0.03s WALL ( 15 calls) newd : 0.41s CPU 0.42s WALL ( 15 calls) mix_rho : 0.02s CPU 0.02s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1984 calls) cegterg : 40.89s CPU 41.86s WALL ( 960 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.92s WALL ( 960 calls) addusdens : 0.18s CPU 0.18s WALL ( 15 calls) Called by *egterg: h_psi : 22.72s CPU 23.53s WALL ( 3982 calls) s_psi : 0.87s CPU 0.95s WALL ( 3982 calls) g_psi : 0.03s CPU 0.04s WALL ( 2958 calls) cdiaghg : 15.41s CPU 15.37s WALL ( 3854 calls) cegterg:over : 1.13s CPU 1.09s WALL ( 2958 calls) cegterg:upda : 0.60s CPU 0.69s WALL ( 2958 calls) cegterg:last : 0.19s CPU 0.28s WALL ( 971 calls) cdiaghg:chol : 0.74s CPU 0.77s WALL ( 3854 calls) cdiaghg:inve : 0.40s CPU 0.42s WALL ( 3854 calls) cdiaghg:para : 0.84s CPU 0.87s WALL ( 7708 calls) Called by h_psi: h_psi:vloc : 20.40s CPU 21.15s WALL ( 3982 calls) h_psi:vnl : 2.29s CPU 2.36s WALL ( 3982 calls) add_vuspsi : 1.20s CPU 1.32s WALL ( 3982 calls) General routines calbec : 1.35s CPU 1.34s WALL ( 4942 calls) fft : 0.06s CPU 0.06s WALL ( 459 calls) ffts : 0.01s CPU 0.01s WALL ( 120 calls) fftw : 22.51s CPU 23.39s WALL ( 513136 calls) interpolate : 0.03s CPU 0.03s WALL ( 120 calls) Parallel routines fft_scatter : 10.63s CPU 11.10s WALL ( 513715 calls) PWSCF : 51.58s CPU 54.53s WALL This run was terminated on: 21:17:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=