Program PWSCF v.5.1.1 starts on 17Jul2015 at 22:38:18 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 10 3 1252 310 51 Max 27 11 5 1265 331 56 Sum 1285 511 163 60443 15327 2551 bravais-lattice index = 14 lattice parameter (alat) = 5.1230 a.u. unit-cell volume = 188.7323 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.123047 celldm(2)= 1.000000 celldm(3)= 1.620804 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 1.620804 ) 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 0.616978 ) PseudoPot. # 1 for O read from file: /home/autes/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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.8104021 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8104021 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8104021 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8104021 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( 0.8104021 ) isym = 10 inv. 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 ) ( 0.8104021 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 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 0.1028296), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2056592), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3084888), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1028296), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2056592), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3084888), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1028296), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2056592), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3084888), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1028296), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2056592), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3084888), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1028296), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2056592), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3084888), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1028296), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2056592), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3084888), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1028296), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2056592), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3084888), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1028296), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2056592), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3084888), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1028296), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2056592), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3084888), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1028296), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2056592), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3084888), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1028296), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2056592), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3084888), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1028296), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2056592), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3084888), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1028296), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2056592), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3084888), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1028296), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2056592), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3084888), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1028296), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2056592), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3084888), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1028296), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2056592), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3084888), 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: 60443 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 15327 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 94, 28) NL pseudopotentials 0.04 Mb ( 47, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1265) G-vector shells 0.00 Mb ( 592) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 94, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 56, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 19.99969, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 37.3 secs per-process dynamical memory: 19.6 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 44.2 secs total energy = -124.02080384 Ry Harris-Foulkes estimate = -124.24366775 Ry estimated scf accuracy < 0.57818231 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -124.04707785 Ry Harris-Foulkes estimate = -124.08813374 Ry estimated scf accuracy < 0.09473597 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 4.8 total cpu time spent up to now is 54.5 secs total energy = -124.15115956 Ry Harris-Foulkes estimate = -124.15313829 Ry estimated scf accuracy < 0.05588459 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 1.1 total cpu time spent up to now is 57.3 secs total energy = -124.12765165 Ry Harris-Foulkes estimate = -124.15136797 Ry estimated scf accuracy < 0.05109833 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 1.1 total cpu time spent up to now is 60.1 secs total energy = -124.13461138 Ry Harris-Foulkes estimate = -124.13487169 Ry estimated scf accuracy < 0.00048572 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.43E-06, avg # of iterations = 7.4 total cpu time spent up to now is 68.6 secs total energy = -124.14050431 Ry Harris-Foulkes estimate = -124.14257034 Ry estimated scf accuracy < 0.00779894 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.43E-06, avg # of iterations = 4.0 total cpu time spent up to now is 73.7 secs total energy = -124.14013085 Ry Harris-Foulkes estimate = -124.14082227 Ry estimated scf accuracy < 0.00230464 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 1.6 total cpu time spent up to now is 76.7 secs total energy = -124.13960073 Ry Harris-Foulkes estimate = -124.14020487 Ry estimated scf accuracy < 0.00083921 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 5.2 total cpu time spent up to now is 83.3 secs total energy = -124.14038829 Ry Harris-Foulkes estimate = -124.14048190 Ry estimated scf accuracy < 0.00112050 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 1.0 total cpu time spent up to now is 86.1 secs total energy = -124.14002009 Ry Harris-Foulkes estimate = -124.14039172 Ry estimated scf accuracy < 0.00090006 Ry iteration # 11 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 1.3 total cpu time spent up to now is 89.0 secs total energy = -124.14006232 Ry Harris-Foulkes estimate = -124.14008559 Ry estimated scf accuracy < 0.00014417 Ry iteration # 12 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 4.4 total cpu time spent up to now is 94.1 secs total energy = -124.14014567 Ry Harris-Foulkes estimate = -124.14014569 Ry estimated scf accuracy < 0.00000127 Ry iteration # 13 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 4.4 total cpu time spent up to now is 100.0 secs total energy = -124.14014803 Ry Harris-Foulkes estimate = -124.14014711 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 4.8 total cpu time spent up to now is 105.7 secs total energy = -124.14014830 Ry Harris-Foulkes estimate = -124.14014848 Ry estimated scf accuracy < 0.00000435 Ry iteration # 15 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.0 total cpu time spent up to now is 108.5 secs total energy = -124.14014757 Ry Harris-Foulkes estimate = -124.14014831 Ry estimated scf accuracy < 0.00000377 Ry iteration # 16 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.2 total cpu time spent up to now is 112.8 secs total energy = -124.14014737 Ry Harris-Foulkes estimate = -124.14014769 Ry estimated scf accuracy < 0.00000141 Ry iteration # 17 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.8 total cpu time spent up to now is 115.9 secs total energy = -124.14014738 Ry Harris-Foulkes estimate = -124.14014740 Ry estimated scf accuracy < 0.00000063 Ry iteration # 18 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.0 total cpu time spent up to now is 118.6 secs total energy = -124.14014739 Ry Harris-Foulkes estimate = -124.14014739 Ry estimated scf accuracy < 0.00000053 Ry iteration # 19 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.0 total cpu time spent up to now is 121.4 secs total energy = -124.14014727 Ry Harris-Foulkes estimate = -124.14014740 Ry estimated scf accuracy < 0.00000047 Ry iteration # 20 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.8 total cpu time spent up to now is 125.9 secs total energy = -124.14014732 Ry Harris-Foulkes estimate = -124.14014734 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 4.4 total cpu time spent up to now is 130.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1883 PWs) bands (ev): -90.6910 -90.6910 -90.6885 -90.6885 -12.5504 -12.5504 -10.7722 -10.7722 -0.1104 -0.1104 5.0373 5.0373 5.0596 5.0596 5.9979 5.9979 6.0275 6.0275 6.0705 6.0705 13.5536 13.5536 17.5529 17.5529 20.2636 20.2636 20.2657 20.2657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1028 ( 1888 PWs) bands (ev): -90.6908 -90.6908 -90.6886 -90.6886 -12.4566 -12.4566 -10.9283 -10.9283 0.2656 0.2656 5.0984 5.0984 5.1209 5.1209 5.5393 5.5393 5.9349 5.9349 5.9590 5.9590 13.9247 13.9247 17.3250 17.3250 20.3285 20.3285 20.3307 20.3307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2057 ( 1882 PWs) bands (ev): -90.6904 -90.6904 -90.6891 -90.6891 -12.1870 -12.1870 -11.3172 -11.3172 1.2890 1.2890 4.2608 4.2608 5.2678 5.2678 5.2907 5.2907 5.7504 5.7504 5.7744 5.7744 14.7945 14.7945 16.6972 16.6972 20.5556 20.5557 20.5583 20.5583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3085 ( 1894 PWs) bands (ev): -90.6897 -90.6897 -90.6897 -90.6897 -11.7807 -11.7807 -11.7807 -11.7807 2.7191 2.7191 2.7191 2.7191 5.5054 5.5054 5.5054 5.5054 5.5289 5.5289 5.5289 5.5289 15.7980 15.7980 15.7980 15.7980 20.5695 20.5695 20.5695 20.5695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1882 PWs) bands (ev): -90.6908 -90.6908 -90.6884 -90.6884 -12.4546 -12.4546 -10.7211 -10.7211 0.0091 0.0100 4.6506 4.6528 4.8824 4.8825 5.5786 5.5805 5.9513 5.9521 5.9959 5.9973 13.8931 13.8933 17.8834 17.8866 20.1527 20.1541 20.4105 20.4156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1028 ( 1884 PWs) bands (ev): -90.6906 -90.6906 -90.6885 -90.6885 -12.3627 -12.3627 -10.8722 -10.8722 0.3704 0.3713 4.7159 4.7182 4.9491 4.9492 5.2408 5.2414 5.7910 5.7914 5.8790 5.8790 14.1953 14.1956 17.6024 17.6056 20.1551 20.1559 20.3810 20.3841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2057 ( 1892 PWs) bands (ev): -90.6902 -90.6902 -90.6890 -90.6890 -12.0986 -12.0986 -11.2497 -11.2497 1.3508 1.3519 4.1295 4.1308 4.9257 4.9277 5.1351 5.1352 5.5068 5.5088 5.6709 5.6710 14.9529 14.9542 16.8694 16.8723 20.1003 20.1006 20.2644 20.2648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3085 ( 1894 PWs) bands (ev): -90.6896 -90.6896 -90.6896 -90.6896 -11.7014 -11.7014 -11.7014 -11.7014 2.7070 2.7070 2.7083 2.7083 5.2020 5.2020 5.2042 5.2042 5.3977 5.3977 5.3978 5.3978 15.9141 15.9141 15.9164 15.9164 20.1091 20.1091 20.1094 20.1094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1896 PWs) bands (ev): -90.6903 -90.6903 -90.6882 -90.6882 -12.1799 -12.1799 -10.5864 -10.5864 0.3531 0.3554 3.6326 3.6369 4.4827 4.4827 4.6030 4.6040 5.7580 5.7603 5.7822 5.7825 14.6319 14.6330 18.4695 18.4746 19.2855 19.2859 20.4790 20.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1028 ( 1902 PWs) bands (ev): -90.6902 -90.6902 -90.6883 -90.6883 -12.0938 -12.0938 -10.7221 -10.7220 0.6616 0.6640 3.7101 3.7143 4.3713 4.3713 4.5613 4.5614 5.5875 5.5880 5.6784 5.6785 14.7667 14.7670 17.9429 17.9471 19.5048 19.5059 20.4212 20.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2057 ( 1906 PWs) bands (ev): -90.6898 -90.6898 -90.6887 -90.6887 -11.8473 -11.8472 -11.0644 -11.0643 1.4821 1.4846 3.5223 3.5227 4.1496 4.1524 4.7792 4.7792 5.1169 5.1191 5.4222 5.4222 15.2193 15.2205 16.9810 16.9845 19.7082 19.7093 20.1549 20.1556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3085 ( 1912 PWs) bands (ev): -90.6893 -90.6893 -90.6893 -90.6893 -11.4790 -11.4790 -11.4789 -11.4789 2.5526 2.5526 2.5551 2.5551 4.5640 4.5640 4.5676 4.5676 5.0914 5.0914 5.0915 5.0915 15.9997 15.9997 16.0023 16.0023 19.8813 19.8813 19.8821 19.8821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1910 PWs) bands (ev): -90.6897 -90.6897 -90.6879 -90.6879 -11.7674 -11.7674 -10.4240 -10.4239 0.8372 0.8429 2.4645 2.4720 3.5264 3.5277 4.0296 4.0297 5.3752 5.3775 5.5223 5.5224 15.3285 15.3312 18.0636 18.0676 18.6925 18.6938 21.1238 21.1307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1028 ( 1904 PWs) bands (ev): -90.6896 -90.6896 -90.6881 -90.6881 -11.6922 -11.6922 -10.5335 -10.5335 1.0020 1.0072 2.6081 2.6145 3.3538 3.3549 4.1172 4.1172 5.3032 5.3045 5.4074 5.4075 15.2460 15.2478 17.4298 17.4324 19.2608 19.2632 21.0265 21.0309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2057 ( 1915 PWs) bands (ev): -90.6893 -90.6893 -90.6884 -90.6884 -11.4784 -11.4784 -10.8147 -10.8147 1.4245 1.4284 2.5293 2.5299 3.4813 3.4853 4.3641 4.3641 4.9357 4.9366 5.1058 5.1058 15.2865 15.2866 16.5597 16.5616 19.7414 19.7440 20.5653 20.5677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3085 ( 1906 PWs) bands (ev): -90.6888 -90.6888 -90.6888 -90.6888 -11.1630 -11.1630 -11.1630 -11.1630 1.9786 1.9786 1.9807 1.9807 4.2260 4.2260 4.2290 4.2290 4.7215 4.7215 4.7216 4.7216 15.7569 15.7569 15.7581 15.7581 20.1020 20.1020 20.1045 20.1045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1906 PWs) bands (ev): -90.6891 -90.6891 -90.6878 -90.6878 -11.2977 -11.2977 -10.3195 -10.3195 0.8970 0.9035 2.0579 2.0642 2.6272 2.6304 3.6588 3.6588 4.8233 4.8257 5.2893 5.2893 15.6970 15.7014 16.9716 16.9763 18.9039 18.9040 21.3192 21.3253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1028 ( 1919 PWs) bands (ev): -90.6890 -90.6890 -90.6879 -90.6879 -11.2399 -11.2399 -10.3943 -10.3942 0.8464 0.8509 2.1059 2.1079 2.6931 2.6978 3.7529 3.7530 4.8926 4.8942 5.1612 5.1612 15.4250 15.4279 16.6165 16.6192 19.4500 19.4512 21.2889 21.2935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2057 ( 1912 PWs) bands (ev): -90.6887 -90.6887 -90.6881 -90.6881 -11.0771 -11.0771 -10.5906 -10.5906 0.9030 0.9053 1.6693 1.6694 3.4156 3.4188 4.0192 4.0192 4.7959 4.7961 4.8302 4.8304 15.1270 15.1279 15.9872 15.9882 19.9782 19.9804 21.0659 21.0696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3085 ( 1908 PWs) bands (ev): -90.6884 -90.6884 -90.6884 -90.6884 -10.8422 -10.8422 -10.8422 -10.8422 1.1948 1.1948 1.1957 1.1957 4.2543 4.2543 4.2560 4.2560 4.4074 4.4074 4.4075 4.4075 15.3581 15.3581 15.3582 15.3582 20.4172 20.4172 20.4201 20.4201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1920 PWs) bands (ev): -90.6886 -90.6886 -90.6877 -90.6877 -10.9187 -10.9187 -10.3330 -10.3330 0.4599 0.4613 2.0983 2.0999 2.5869 2.5918 3.4544 3.4545 4.2426 4.2444 5.1530 5.1530 15.7982 15.8020 16.3118 16.3156 19.2713 19.2718 21.0603 21.0628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1028 ( 1913 PWs) bands (ev): -90.6886 -90.6886 -90.6878 -90.6878 -10.8816 -10.8816 -10.3743 -10.3743 0.4141 0.4152 1.7544 1.7545 2.9330 2.9356 3.5517 3.5517 4.4563 4.4574 5.0181 5.0182 15.3954 15.3971 16.1330 16.1345 19.9120 19.9125 20.8343 20.8367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2057 ( 1914 PWs) bands (ev): -90.6884 -90.6884 -90.6880 -90.6880 -10.7786 -10.7786 -10.4857 -10.4857 0.4341 0.4348 1.1622 1.1623 3.6556 3.6568 3.8276 3.8276 4.6363 4.6367 4.6713 4.6714 14.9401 14.9406 15.6498 15.6502 20.3006 20.3012 21.0163 21.0182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3085 ( 1916 PWs) bands (ev): -90.6882 -90.6882 -90.6882 -90.6882 -10.6343 -10.6343 -10.6343 -10.6343 0.6811 0.6811 0.6814 0.6814 4.2288 4.2288 4.2289 4.2289 4.3467 4.3467 4.3471 4.3471 15.0826 15.0826 15.0827 15.0827 20.5634 20.5634 20.5647 20.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1895 PWs) bands (ev): -90.6905 -90.6905 -90.6882 -90.6882 -12.2693 -12.2693 -10.6280 -10.6280 0.2421 0.2439 4.0926 4.0962 4.2899 4.2910 5.1194 5.1197 5.7504 5.7506 5.8453 5.8469 14.4391 14.4398 18.3914 18.3972 19.5574 19.5593 20.2618 20.2622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1028 ( 1889 PWs) bands (ev): -90.6903 -90.6903 -90.6884 -90.6884 -12.1811 -12.1811 -10.7688 -10.7688 0.5704 0.5723 4.1768 4.1805 4.2737 4.2749 4.9172 4.9185 5.6547 5.6547 5.6814 5.6817 14.6295 14.6295 17.9591 17.9641 19.6286 19.6296 20.2658 20.2658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2057 ( 1905 PWs) bands (ev): -90.6899 -90.6899 -90.6888 -90.6888 -11.9285 -11.9285 -11.1231 -11.1231 1.4518 1.4539 3.7548 3.7560 4.4154 4.4190 4.7852 4.7858 5.3058 5.3084 5.4243 5.4243 15.1865 15.1880 17.0388 17.0427 19.7164 19.7168 20.0699 20.0702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3085 ( 1896 PWs) bands (ev): -90.6894 -90.6894 -90.6894 -90.6894 -11.5503 -11.5503 -11.5503 -11.5503 2.6311 2.6311 2.6333 2.6333 4.7381 4.7381 4.7454 4.7454 5.1591 5.1591 5.1657 5.1657 16.0385 16.0385 16.0417 16.0417 19.8367 19.8367 19.8389 19.8389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1897 PWs) bands (ev): -90.6899 -90.6899 -90.6880 -90.6880 -11.9245 -11.9245 -10.4780 -10.4779 0.6741 0.6780 3.0136 3.0184 3.5202 3.5233 4.5003 4.5008 5.4412 5.4427 5.5410 5.5438 15.2220 15.2237 18.2973 18.3009 19.1633 19.1636 20.5177 20.5196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1028 ( 1899 PWs) bands (ev): -90.6898 -90.6898 -90.6881 -90.6881 -11.8448 -11.8448 -10.5981 -10.5980 0.9144 0.9182 3.0744 3.0781 3.5338 3.5374 4.3889 4.3902 5.3090 5.3101 5.4761 5.4768 15.2355 15.2364 17.8013 17.8044 19.3957 19.3970 20.3782 20.3795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2057 ( 1902 PWs) bands (ev): -90.6895 -90.6895 -90.6885 -90.6885 -11.6173 -11.6173 -10.9042 -10.9042 1.5306 1.5342 2.9043 2.9047 3.7465 3.7512 4.3520 4.3543 4.9837 4.9875 5.1680 5.1710 15.4472 15.4480 16.9062 16.9090 19.6282 19.6293 20.0689 20.0700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3085 ( 1914 PWs) bands (ev): -90.6890 -90.6890 -90.6890 -90.6890 -11.2799 -11.2799 -11.2799 -11.2799 2.2811 2.2811 2.2836 2.2836 4.2400 4.2400 4.2505 4.2505 4.8070 4.8070 4.8174 4.8174 16.0351 16.0351 16.0382 16.0382 19.8127 19.8127 19.8161 19.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 1909 PWs) bands (ev): -90.6893 -90.6893 -90.6878 -90.6878 -11.4791 -11.4791 -10.3416 -10.3416 1.0916 1.1002 2.0290 2.0370 2.8602 2.8653 3.8460 3.8479 5.0575 5.0699 5.1608 5.1740 15.8493 15.8529 17.3753 17.3804 18.9532 18.9555 21.2023 21.2109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1028 ( 1903 PWs) bands (ev): -90.6892 -90.6892 -90.6879 -90.6879 -11.4136 -11.4136 -10.4311 -10.4311 1.1077 1.1139 2.1612 2.1656 2.8994 2.9051 3.8276 3.8308 4.9566 4.9593 5.1702 5.1741 15.6620 15.6644 17.0762 17.0791 19.2434 19.2443 21.0547 21.0617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2057 ( 1908 PWs) bands (ev): -90.6889 -90.6889 -90.6882 -90.6882 -11.2281 -11.2281 -10.6639 -10.6639 1.2594 1.2628 2.0026 2.0034 3.3572 3.3626 3.9839 3.9893 4.6182 4.6206 5.0220 5.0230 15.4976 15.4982 16.4386 16.4400 19.6567 19.6582 20.5924 20.5969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3085 ( 1912 PWs) bands (ev): -90.6886 -90.6886 -90.6886 -90.6886 -10.9577 -10.9577 -10.9577 -10.9577 1.5924 1.5924 1.5938 1.5938 3.9711 3.9711 3.9816 3.9816 4.5756 4.5756 4.5872 4.5872 15.7884 15.7884 15.7912 15.7912 20.0761 20.0761 20.0810 20.0810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1911 PWs) bands (ev): -90.6887 -90.6887 -90.6877 -90.6877 -11.0388 -11.0388 -10.3017 -10.3017 0.7088 0.7118 2.1750 2.1857 2.4230 2.4387 3.4213 3.4266 4.4700 4.4773 4.9565 4.9643 15.9373 15.9417 16.7736 16.7776 19.0589 19.0613 21.0841 21.0925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1028 ( 1913 PWs) bands (ev): -90.6887 -90.6887 -90.6878 -90.6878 -10.9935 -10.9935 -10.3556 -10.3555 0.6681 0.6704 1.9035 1.9052 2.7391 2.7472 3.5113 3.5186 4.5657 4.5733 4.8815 4.8902 15.6459 15.6489 16.5981 16.6001 19.4016 19.4037 20.9156 20.9230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2057 ( 1908 PWs) bands (ev): -90.6885 -90.6885 -90.6880 -90.6880 -10.8671 -10.8671 -10.4992 -10.4992 0.7013 0.7026 1.3980 1.3985 3.2796 3.2857 3.9033 3.9110 4.3416 4.3421 4.8686 4.8700 15.3175 15.3187 16.0854 16.0861 19.8875 19.8905 20.7164 20.7232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3085 ( 1908 PWs) bands (ev): -90.6882 -90.6882 -90.6882 -90.6882 -10.6874 -10.6874 -10.6874 -10.6874 0.9498 0.9498 0.9505 0.9505 3.7880 3.7880 3.7954 3.7954 4.5564 4.5564 4.5655 4.5655 15.4997 15.4997 15.5025 15.5025 20.2982 20.2982 20.3041 20.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1916 PWs) bands (ev): -90.6885 -90.6885 -90.6877 -90.6877 -10.8120 -10.8119 -10.3403 -10.3403 0.4387 0.4394 2.0969 2.0970 2.6621 2.6736 3.3204 3.3322 4.0741 4.0801 4.8824 4.8896 15.8038 15.8077 16.6446 16.6456 19.2319 19.2321 20.9654 20.9676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1028 ( 1912 PWs) bands (ev): -90.6884 -90.6884 -90.6878 -90.6878 -10.7814 -10.7814 -10.3728 -10.3728 0.4108 0.4113 1.7626 1.7627 2.8454 2.8552 3.5187 3.5289 4.2776 4.2854 4.7822 4.7910 15.5215 15.5246 16.4829 16.4840 19.6316 19.6319 20.6521 20.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2057 ( 1909 PWs) bands (ev): -90.6883 -90.6883 -90.6879 -90.6879 -10.6972 -10.6972 -10.4611 -10.4611 0.4488 0.4490 1.1725 1.1726 3.2399 3.2453 4.0463 4.0521 4.1774 4.1799 4.7736 4.7767 15.1944 15.1960 15.9768 15.9776 20.2958 20.2963 20.3127 20.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3085 ( 1906 PWs) bands (ev): -90.6881 -90.6881 -90.6881 -90.6881 -10.5802 -10.5802 -10.5802 -10.5802 0.6967 0.6967 0.6971 0.6971 3.7126 3.7126 3.7188 3.7188 4.5804 4.5804 4.5884 4.5884 15.3784 15.3784 15.3812 15.3812 20.3572 20.3572 20.3633 20.3633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1901 PWs) bands (ev): -90.6894 -90.6894 -90.6878 -90.6878 -11.5440 -11.5439 -10.3511 -10.3511 1.1514 1.1586 2.1683 2.1696 2.7683 2.7780 4.1265 4.1272 4.8855 4.8860 5.1689 5.1719 16.1141 16.1165 17.2760 17.2766 20.0354 20.0364 20.2375 20.2418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1028 ( 1900 PWs) bands (ev): -90.6893 -90.6893 -90.6879 -90.6879 -11.4759 -11.4758 -10.4460 -10.4459 1.2412 1.2473 2.1742 2.1753 2.9889 2.9975 3.9383 3.9388 4.7575 4.7580 5.2206 5.2220 15.9877 15.9892 17.1463 17.1464 19.8419 19.8426 20.1026 20.1063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2057 ( 1904 PWs) bands (ev): -90.6890 -90.6890 -90.6882 -90.6882 -11.2827 -11.2827 -10.6917 -10.6917 1.4882 1.4921 2.0957 2.0960 3.5228 3.5285 3.7335 3.7346 4.4920 4.4920 5.0781 5.0791 15.8863 15.8865 16.7072 16.7084 19.6914 19.6919 19.8892 19.8911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3085 ( 1912 PWs) bands (ev): -90.6886 -90.6886 -90.6886 -90.6886 -11.0002 -11.0002 -11.0001 -11.0001 1.8225 1.8225 1.8243 1.8243 3.7749 3.7749 3.7861 3.7861 4.6158 4.6158 4.6282 4.6282 16.1565 16.1565 16.1609 16.1609 19.7319 19.7319 19.7374 19.7374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1910 PWs) bands (ev): -90.6888 -90.6888 -90.6877 -90.6877 -11.1142 -11.1142 -10.2781 -10.2780 1.1432 1.1468 1.7660 1.7767 2.5872 2.6023 3.5055 3.5088 4.4400 4.4489 4.6864 4.6970 16.2418 16.2444 17.0987 17.1005 19.5426 19.5454 20.9746 20.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1028 ( 1909 PWs) bands (ev): -90.6887 -90.6887 -90.6878 -90.6878 -11.0639 -11.0639 -10.3406 -10.3406 1.1313 1.1343 1.6791 1.6838 2.8773 2.8875 3.3744 3.3820 4.2923 4.2940 4.8656 4.8693 16.2246 16.2270 16.9296 16.9305 19.4017 19.4049 20.6399 20.6496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2057 ( 1907 PWs) bands (ev): -90.6885 -90.6885 -90.6880 -90.6880 -10.9226 -10.9226 -10.5061 -10.5060 1.1650 1.1669 1.5354 1.5368 3.0427 3.0477 3.5276 3.5330 4.1601 4.1615 4.9627 4.9631 16.1090 16.1100 16.5883 16.5886 19.4168 19.4217 20.0811 20.0887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3085 ( 1902 PWs) bands (ev): -90.6883 -90.6883 -90.6883 -90.6883 -10.7204 -10.7204 -10.7203 -10.7203 1.3238 1.3238 1.3249 1.3249 3.2652 3.2652 3.2720 3.2720 4.6448 4.6448 4.6539 4.6539 16.2099 16.2099 16.2150 16.2150 19.6812 19.6812 19.6885 19.6885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1909 PWs) bands (ev): -90.6884 -90.6884 -90.6877 -90.6877 -10.7639 -10.7639 -10.3101 -10.3101 0.6094 0.6108 2.1494 2.1604 2.5662 2.5813 3.2083 3.2231 3.9949 4.0125 4.3627 4.3819 15.6715 15.6751 17.6070 17.6080 19.4358 19.4388 20.8815 20.8896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1028 ( 1909 PWs) bands (ev): -90.6883 -90.6883 -90.6878 -90.6878 -10.7347 -10.7347 -10.3417 -10.3416 0.6344 0.6354 1.8870 1.8905 2.5253 2.5342 3.4857 3.4970 3.9473 3.9547 4.5271 4.5366 15.7577 15.7612 17.4066 17.4079 19.2409 19.2434 20.4869 20.4930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2057 ( 1918 PWs) bands (ev): -90.6882 -90.6882 -90.6879 -90.6879 -10.6540 -10.6540 -10.4270 -10.4270 0.7408 0.7414 1.4115 1.4122 2.6091 2.6132 3.4502 3.4524 4.2114 4.2154 4.8084 4.8105 15.8911 15.8934 16.8330 16.8341 19.2717 19.2759 19.9437 19.9490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3085 ( 1910 PWs) bands (ev): -90.6881 -90.6881 -90.6881 -90.6881 -10.5417 -10.5417 -10.5416 -10.5416 0.9942 0.9942 0.9952 0.9952 2.9669 2.9669 2.9714 2.9714 4.7082 4.7082 4.7158 4.7158 16.2024 16.2024 16.2077 16.2077 19.5968 19.5968 19.6047 19.6047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1909 PWs) bands (ev): -90.6883 -90.6883 -90.6878 -90.6878 -10.7554 -10.7554 -10.2889 -10.2888 0.7660 0.7669 1.9317 1.9441 2.9202 2.9370 3.0187 3.0234 3.8138 3.8157 4.2208 4.2271 15.5698 15.5712 18.1072 18.1097 19.8960 19.8996 20.8373 20.8493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1028 ( 1909 PWs) bands (ev): -90.6883 -90.6883 -90.6878 -90.6878 -10.7256 -10.7256 -10.3216 -10.3215 0.8597 0.8606 1.7002 1.7067 2.7547 2.7562 3.1620 3.1700 3.7882 3.7882 4.5014 4.5052 15.8602 15.8616 17.8174 17.8195 19.5265 19.5286 20.1608 20.1693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2057 ( 1910 PWs) bands (ev): -90.6882 -90.6882 -90.6879 -90.6879 -10.6431 -10.6431 -10.4099 -10.4099 1.0842 1.0850 1.4296 1.4320 2.4443 2.4446 2.9231 2.9238 4.2572 4.2601 4.8231 4.8242 16.4402 16.4411 17.1938 17.1947 19.1827 19.1839 19.2493 19.2537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3085 ( 1904 PWs) bands (ev): -90.6880 -90.6880 -90.6880 -90.6880 -10.5280 -10.5280 -10.5279 -10.5279 1.2753 1.2753 1.2766 1.2766 2.5093 2.5093 2.5131 2.5131 4.7446 4.7446 4.7520 4.7520 16.7952 16.7952 16.8020 16.8020 18.9995 18.9995 19.0069 19.0069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1923 PWs) bands (ev): -90.6881 -90.6881 -90.6878 -90.6878 -10.5445 -10.5444 -10.3647 -10.3647 0.5712 0.5719 2.3252 2.3366 2.4902 2.4918 3.3649 3.3762 3.4641 3.4759 3.9114 3.9266 15.2762 15.2776 18.6084 18.6089 20.0579 20.0653 20.6704 20.6799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1028 ( 1911 PWs) bands (ev): -90.6881 -90.6881 -90.6879 -90.6879 -10.5322 -10.5322 -10.3764 -10.3764 0.6857 0.6865 2.1182 2.1253 2.1922 2.1930 3.1643 3.1687 3.8351 3.8423 4.2272 4.2346 15.6380 15.6395 18.4512 18.4522 19.3598 19.3635 19.9718 19.9768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2057 ( 1908 PWs) bands (ev): -90.6880 -90.6880 -90.6879 -90.6879 -10.4987 -10.4987 -10.4087 -10.4087 0.9900 0.9906 1.7309 1.7316 1.9409 1.9438 2.6474 2.6485 4.4357 4.4392 4.6814 4.6839 16.4548 16.4564 17.8715 17.8727 18.5422 18.5427 19.1063 19.1075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3085 ( 1902 PWs) bands (ev): -90.6880 -90.6880 -90.6880 -90.6880 -10.4535 -10.4535 -10.4534 -10.4534 1.3527 1.3527 1.3545 1.3545 2.1277 2.1277 2.1302 2.1302 4.7861 4.7861 4.7930 4.7930 17.1707 17.1707 17.1787 17.1787 18.5494 18.5494 18.5559 18.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3437 ev ! total energy = -124.14014734 Ry Harris-Foulkes estimate = -124.14014734 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -48.56732931 Ry hartree contribution = 27.66394703 Ry xc contribution = -26.71926896 Ry ewald contribution = -76.51749610 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file BeO.save init_run : 4.36s CPU 16.47s WALL ( 1 calls) electrons : 90.23s CPU 93.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 3.48s WALL ( 1 calls) potinit : 0.47s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 79.02s CPU 80.01s WALL ( 21 calls) sum_band : 9.90s CPU 10.40s WALL ( 21 calls) v_of_rho : 0.37s CPU 1.22s WALL ( 22 calls) v_h : 0.01s CPU 0.02s WALL ( 22 calls) v_xc : 0.36s CPU 0.81s WALL ( 22 calls) newd : 0.77s CPU 0.90s WALL ( 22 calls) mix_rho : 0.43s CPU 1.15s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.20s WALL ( 2752 calls) cegterg : 76.96s CPU 77.32s WALL ( 1344 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.56s WALL ( 1344 calls) addusdens : 0.26s CPU 0.27s WALL ( 21 calls) Called by *egterg: h_psi : 42.67s CPU 45.07s WALL ( 5453 calls) s_psi : 1.44s CPU 1.99s WALL ( 5453 calls) g_psi : 0.06s CPU 0.12s WALL ( 4045 calls) cdiaghg : 19.18s CPU 18.73s WALL ( 5389 calls) cegterg:over : 6.04s CPU 5.10s WALL ( 4045 calls) cegterg:upda : 0.32s CPU 0.87s WALL ( 4045 calls) cegterg:last : 0.17s CPU 0.47s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 36.76s CPU 38.75s WALL ( 5453 calls) h_psi:vnl : 5.88s CPU 6.23s WALL ( 5453 calls) add_vuspsi : 0.56s CPU 1.57s WALL ( 5453 calls) General routines calbec : 7.02s CPU 5.88s WALL ( 6797 calls) fft : 0.99s CPU 2.41s WALL ( 666 calls) ffts : 0.03s CPU 0.05s WALL ( 172 calls) fftw : 40.94s CPU 42.81s WALL ( 494488 calls) interpolate : 0.12s CPU 0.16s WALL ( 172 calls) Parallel routines fft_scatter : 30.30s CPU 32.22s WALL ( 495326 calls) PWSCF : 1m40.80s CPU 2m15.30s WALL This run was terminated on: 22:40:33 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=