Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:41 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 52 20 5 2372 592 91 Max 53 21 6 2376 621 100 Sum 1879 745 211 85467 21871 3461 bravais-lattice index = 14 lattice parameter (alat) = 7.6912 a.u. unit-cell volume = 517.9284 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 7.691185 celldm(2)= 1.000000 celldm(3)= 1.314496 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 1.314496 ) 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 0.760748 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 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 1283 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Bi 15.00 208.98040 Bi( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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 ) ( 0.6572482 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1521495), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3042991), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1521495), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3042991), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1521495), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3042991), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1521495), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3042991), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1521495), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3042991), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1521495), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3042991), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1521495), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3042991), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1521495), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3042991), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1521495), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3042991), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1521495), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3042991), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 85467 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 21871 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 170, 60) NL pseudopotentials 0.18 Mb ( 85, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2376) G-vector shells 0.01 Mb ( 1114) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 170, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 49.99778, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 6.3 secs total energy = -508.73881042 Ry Harris-Foulkes estimate = -510.80534497 Ry estimated scf accuracy < 2.38668231 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.6 total cpu time spent up to now is 10.9 secs total energy = -504.26814310 Ry Harris-Foulkes estimate = -517.01507042 Ry estimated scf accuracy < 62.67456827 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -510.44943605 Ry Harris-Foulkes estimate = -510.47410384 Ry estimated scf accuracy < 0.18959320 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 1.5 total cpu time spent up to now is 17.7 secs total energy = -510.43846160 Ry Harris-Foulkes estimate = -510.45687603 Ry estimated scf accuracy < 0.06618937 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.4 secs total energy = -510.44841839 Ry Harris-Foulkes estimate = -510.44913328 Ry estimated scf accuracy < 0.00235890 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-06, avg # of iterations = 3.4 total cpu time spent up to now is 23.7 secs total energy = -510.44904003 Ry Harris-Foulkes estimate = -510.44908454 Ry estimated scf accuracy < 0.00028454 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-07, avg # of iterations = 1.9 total cpu time spent up to now is 26.3 secs total energy = -510.44905235 Ry Harris-Foulkes estimate = -510.44906089 Ry estimated scf accuracy < 0.00003741 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 2.5 total cpu time spent up to now is 29.1 secs total energy = -510.44905652 Ry Harris-Foulkes estimate = -510.44905684 Ry estimated scf accuracy < 0.00000140 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 3.7 total cpu time spent up to now is 32.8 secs total energy = -510.44905708 Ry Harris-Foulkes estimate = -510.44905713 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 35.6 secs total energy = -510.44905711 Ry Harris-Foulkes estimate = -510.44905712 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 38.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2715 PWs) bands (ev): -11.2988 -11.2988 -10.9742 -10.9742 -10.8785 -10.8785 -10.8085 -10.8085 -8.3989 -8.3989 -8.2261 -8.2261 -7.8806 -7.8806 -7.7946 -7.7946 -7.7126 -7.7126 -7.7107 -7.7107 -0.6033 -0.6033 4.5760 4.5760 6.5079 6.5079 9.8569 9.8569 10.6413 10.6413 11.8657 11.8657 12.0812 12.0812 12.1139 12.1139 12.2209 12.2209 12.2357 12.2357 12.2607 12.2607 12.3852 12.3852 12.8061 12.8061 14.5313 14.5313 15.3693 15.3693 15.4127 15.4127 16.6185 16.6185 18.1145 18.1145 18.2322 18.2322 18.8232 18.8232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1521 ( 2740 PWs) bands (ev): -11.2372 -11.2372 -10.9771 -10.9771 -10.8699 -10.8699 -10.8134 -10.8134 -8.3708 -8.3708 -8.1820 -8.1820 -7.8757 -7.8757 -7.8079 -7.8079 -7.8026 -7.8026 -7.7652 -7.7652 -0.3931 -0.3931 3.0610 3.0610 8.4328 8.4328 10.0290 10.0290 10.7644 10.7644 11.6043 11.6043 11.8165 11.8165 12.1569 12.1569 12.2663 12.2663 12.3765 12.3765 12.4035 12.4035 12.4234 12.4234 12.9416 12.9416 14.5402 14.5402 15.4690 15.4690 15.5029 15.5029 16.0646 16.0646 17.4985 17.4985 18.0959 18.0959 18.7989 18.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3043 ( 2740 PWs) bands (ev): -11.1070 -11.1070 -11.0093 -11.0093 -10.8495 -10.8495 -10.8280 -10.8280 -8.2585 -8.2585 -8.0615 -8.0615 -8.0438 -8.0438 -7.9024 -7.9024 -7.8484 -7.8484 -7.8234 -7.8234 0.2588 0.2588 1.4040 1.4040 10.4620 10.4620 10.6836 10.6836 11.0716 11.0716 11.3592 11.3592 11.4462 11.4462 12.0882 12.0882 12.4033 12.4033 12.4089 12.4089 12.4883 12.4883 12.5004 12.5004 13.5833 13.5833 14.5319 14.5319 15.3932 15.3932 15.7018 15.7018 15.8225 15.8225 16.5291 16.5291 16.8763 16.8763 16.8938 16.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2745 PWs) bands (ev): -11.2982 -11.2982 -10.9745 -10.9745 -10.8772 -10.8772 -10.8071 -10.8071 -8.3988 -8.3988 -8.2269 -8.2269 -7.8781 -7.8781 -7.7911 -7.7911 -7.7108 -7.7108 -7.7098 -7.7098 -0.4807 -0.4807 4.6683 4.6683 6.6272 6.6272 9.4997 9.4997 10.4926 10.4926 11.6560 11.6560 11.8919 11.8919 12.0275 12.0275 12.2399 12.2399 12.3597 12.3597 12.3771 12.3771 12.4634 12.4634 12.8713 12.8713 13.8060 13.8060 14.4413 14.4413 16.0008 16.0008 16.3818 16.3818 17.7215 17.7215 18.1255 18.1255 18.8907 18.8907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1521 ( 2735 PWs) bands (ev): -11.2367 -11.2367 -10.9773 -10.9773 -10.8686 -10.8686 -10.8121 -10.8121 -8.3706 -8.3706 -8.1828 -8.1828 -7.8732 -7.8732 -7.8060 -7.8060 -7.7987 -7.7987 -7.7654 -7.7654 -0.2717 -0.2717 3.1666 3.1666 8.5281 8.5281 9.6913 9.6913 10.6305 10.6305 11.4599 11.4599 11.7161 11.7161 12.0850 12.0850 12.2485 12.2485 12.3760 12.3760 12.4446 12.4446 12.5127 12.5127 12.9971 12.9971 13.8310 13.8310 14.5343 14.5343 15.2770 15.2770 16.5989 16.5989 16.9691 16.9691 18.3938 18.3938 19.1161 19.1161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3043 ( 2741 PWs) bands (ev): -11.1066 -11.1066 -11.0092 -11.0092 -10.8482 -10.8482 -10.8267 -10.8267 -8.2581 -8.2581 -8.0622 -8.0622 -8.0426 -8.0426 -7.9029 -7.9029 -7.8454 -7.8454 -7.8202 -7.8202 0.3768 0.3768 1.5168 1.5168 10.1882 10.1882 10.5810 10.5810 10.9708 10.9708 11.2867 11.2867 11.4045 11.4045 12.0283 12.0283 12.3624 12.3624 12.4143 12.4143 12.4745 12.4745 12.5134 12.5134 13.5903 13.5903 13.9459 13.9459 14.5688 14.5688 14.8633 14.8633 15.8403 15.8403 16.4419 16.4419 17.3700 17.3700 18.0380 18.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2726 PWs) bands (ev): -11.2969 -11.2969 -10.9753 -10.9753 -10.8741 -10.8741 -10.8039 -10.8039 -8.3984 -8.3984 -8.2289 -8.2289 -7.8722 -7.8722 -7.7828 -7.7828 -7.7108 -7.7108 -7.7028 -7.7028 -0.1526 -0.1526 4.9150 4.9150 6.9305 6.9305 8.4455 8.4455 10.4415 10.4415 11.3008 11.3008 11.5942 11.5942 11.8600 11.8600 12.2784 12.2784 12.4319 12.4319 12.5291 12.5291 12.6611 12.6611 12.9219 12.9219 13.0451 13.0451 13.5469 13.5469 14.7615 14.7615 15.7349 15.7349 17.6192 17.6192 18.1070 18.1070 19.7420 19.7421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1521 ( 2731 PWs) bands (ev): -11.2354 -11.2354 -10.9778 -10.9778 -10.8655 -10.8655 -10.8089 -10.8089 -8.3702 -8.3702 -8.1848 -8.1848 -7.8674 -7.8674 -7.8027 -7.8027 -7.7879 -7.7879 -7.7655 -7.7655 0.0528 0.0528 3.4461 3.4461 8.6443 8.6443 8.7836 8.7836 10.5782 10.5782 11.0742 11.0742 11.4851 11.4851 11.9307 11.9307 12.2541 12.2541 12.4148 12.4148 12.5241 12.5241 12.6111 12.6111 12.9323 12.9323 13.2091 13.2091 13.7052 13.7052 14.0589 14.0589 16.2740 16.2740 16.7439 16.7439 18.7155 18.7155 18.9805 18.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7463 0.7463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3043 ( 2729 PWs) bands (ev): -11.1057 -11.1057 -11.0090 -11.0090 -10.8450 -10.8450 -10.8234 -10.8234 -8.2570 -8.2570 -8.0640 -8.0640 -8.0397 -8.0397 -7.9045 -7.9045 -7.8379 -7.8379 -7.8122 -7.8122 0.6911 0.6911 1.8159 1.8159 9.2864 9.2864 10.0577 10.0577 10.8975 10.8975 11.1176 11.1176 11.3955 11.3955 11.9202 11.9202 12.3108 12.3108 12.4027 12.4027 12.4440 12.4440 12.5086 12.5086 13.1047 13.1047 13.4194 13.4194 14.0474 14.0474 14.2343 14.2343 15.3911 15.3911 16.6100 16.6100 17.2081 17.2081 17.9474 17.9474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2722 PWs) bands (ev): -11.2956 -11.2956 -10.9761 -10.9761 -10.8710 -10.8710 -10.8007 -10.8007 -8.3981 -8.3981 -8.2309 -8.2309 -7.8665 -7.8665 -7.7751 -7.7751 -7.7106 -7.7106 -7.6952 -7.6952 0.2379 0.2379 5.2074 5.2074 7.1660 7.1660 7.4818 7.4818 10.4843 10.4843 10.9485 10.9485 11.3291 11.3291 11.7386 11.7386 12.3470 12.3470 12.3922 12.3922 12.5615 12.5615 12.6167 12.6167 12.8786 12.8786 12.8888 12.8888 13.0119 13.0119 13.8142 13.8142 14.9340 14.9340 17.3651 17.3651 17.7554 17.7554 19.7337 19.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1521 ( 2726 PWs) bands (ev): -11.2342 -11.2342 -10.9783 -10.9783 -10.8624 -10.8624 -10.8056 -10.8056 -8.3698 -8.3698 -8.1867 -8.1867 -7.8620 -7.8620 -7.7998 -7.7998 -7.7767 -7.7767 -7.7650 -7.7650 0.4380 0.4380 3.7717 3.7717 7.6101 7.6101 8.9823 8.9823 10.5700 10.5700 10.6378 10.6378 11.2716 11.2716 11.7922 11.7922 12.3047 12.3047 12.4038 12.4038 12.4841 12.4841 12.5660 12.5660 12.7859 12.7859 13.1409 13.1409 13.1812 13.1812 13.3939 13.3939 15.7092 15.7092 16.5187 16.5187 18.0369 18.0369 18.4921 18.4921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3043 ( 2727 PWs) bands (ev): -11.1048 -11.1048 -11.0088 -11.0088 -10.8418 -10.8418 -10.8202 -10.8202 -8.2559 -8.2559 -8.0658 -8.0658 -8.0368 -8.0368 -7.9063 -7.9063 -7.8300 -7.8300 -7.8040 -7.8040 1.0615 1.0615 2.1657 2.1657 8.2996 8.2996 9.2690 9.2690 10.8832 10.8832 11.0099 11.0099 11.4025 11.4025 11.8105 11.8105 12.2934 12.2934 12.3712 12.3712 12.4143 12.4143 12.4747 12.4747 12.8097 12.8097 12.9866 12.9866 13.8024 13.8024 14.2532 14.2532 15.1455 15.1455 16.4192 16.4192 17.1981 17.1981 17.6834 17.6834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2726 PWs) bands (ev): -11.2951 -11.2951 -10.9765 -10.9765 -10.8698 -10.8698 -10.7994 -10.7994 -8.3980 -8.3980 -8.2317 -8.2317 -7.8642 -7.8642 -7.7720 -7.7720 -7.7103 -7.7103 -7.6919 -7.6919 0.4262 0.4262 5.3474 5.3474 6.8721 6.8721 7.4801 7.4801 10.5104 10.5104 10.7823 10.7823 11.2259 11.2259 11.7000 11.7000 12.3153 12.3153 12.4176 12.4176 12.5244 12.5244 12.5648 12.5648 12.6613 12.6613 12.9078 12.9078 13.1320 13.1320 13.4123 13.4123 14.5951 14.5951 17.2114 17.2114 17.6956 17.6956 19.5618 19.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1521 ( 2720 PWs) bands (ev): -11.2337 -11.2337 -10.9785 -10.9785 -10.8611 -10.8611 -10.8043 -10.8043 -8.3697 -8.3697 -8.1875 -8.1875 -7.8599 -7.8599 -7.7986 -7.7986 -7.7720 -7.7720 -7.7647 -7.7647 0.6231 0.6231 3.9252 3.9252 7.1719 7.1719 9.0400 9.0400 10.3751 10.3751 10.6463 10.6463 11.1901 11.1901 11.7425 11.7425 12.3211 12.3211 12.3874 12.3874 12.4040 12.4040 12.5331 12.5331 12.8604 12.8604 12.9654 12.9654 13.0102 13.0102 13.3505 13.3505 15.4423 15.4423 16.4364 16.4364 17.7533 17.7533 18.3121 18.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3043 ( 2736 PWs) bands (ev): -11.1044 -11.1044 -11.0088 -11.0088 -10.8404 -10.8404 -10.8188 -10.8188 -8.2554 -8.2554 -8.0665 -8.0665 -8.0356 -8.0356 -7.9071 -7.9071 -7.8267 -7.8267 -7.8005 -7.8005 1.2382 1.2382 2.3313 2.3313 7.8802 7.8802 8.9019 8.9019 10.8822 10.8822 10.9652 10.9652 11.4001 11.4001 11.7614 11.7614 12.2957 12.2957 12.3414 12.3414 12.4114 12.4114 12.4824 12.4824 12.7725 12.7725 12.8045 12.8045 13.6644 13.6644 14.3462 14.3462 15.1315 15.1315 16.2499 16.2499 17.1905 17.1905 17.7103 17.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9833 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2739 PWs) bands (ev): -11.2973 -11.2973 -10.9751 -10.9751 -10.8750 -10.8750 -10.8049 -10.8049 -8.3985 -8.3985 -8.2283 -8.2283 -7.8739 -7.8739 -7.7852 -7.7852 -7.7109 -7.7109 -7.7050 -7.7050 -0.2545 -0.2545 4.8385 4.8385 6.8403 6.8403 8.8116 8.8116 10.3570 10.3570 11.3995 11.3995 11.6776 11.6776 11.9041 11.9041 12.2615 12.2615 12.4146 12.4146 12.4819 12.4819 12.6253 12.6253 12.9379 12.9379 13.2801 13.2801 13.4970 13.4970 15.1666 15.1666 16.9265 16.9265 17.2945 17.2945 17.6294 17.6294 19.2496 19.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1521 ( 2739 PWs) bands (ev): -11.2358 -11.2358 -10.9776 -10.9776 -10.8664 -10.8664 -10.8098 -10.8098 -8.3703 -8.3703 -8.1842 -8.1842 -7.8691 -7.8691 -7.8032 -7.8032 -7.7915 -7.7915 -7.7655 -7.7655 -0.0479 -0.0479 3.3599 3.3599 8.6926 8.6926 9.0269 9.0269 10.5007 10.5007 11.2088 11.2088 11.5403 11.5403 12.0031 12.0031 12.2135 12.2135 12.4014 12.4014 12.5112 12.5112 12.5974 12.5974 13.0359 13.0359 13.3207 13.3207 13.6093 13.6093 14.5347 14.5347 16.3409 16.3409 17.4433 17.4433 17.9776 17.9776 19.4943 19.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3043 ( 2727 PWs) bands (ev): -11.1060 -11.1060 -11.0091 -11.0091 -10.8459 -10.8459 -10.8244 -10.8244 -8.2573 -8.2573 -8.0634 -8.0634 -8.0405 -8.0405 -7.9039 -7.9039 -7.8402 -7.8402 -7.8146 -7.8146 0.5938 0.5938 1.7235 1.7235 9.6094 9.6094 10.2727 10.2727 10.8497 10.8497 11.1591 11.1591 11.3797 11.3797 11.9827 11.9827 12.2629 12.2629 12.4241 12.4241 12.4599 12.4599 12.5268 12.5268 13.3956 13.3956 13.4853 13.4853 13.9524 13.9524 14.3344 14.3344 15.1202 15.1202 16.7017 16.7017 18.1938 18.1938 18.6696 18.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2724 PWs) bands (ev): -11.2960 -11.2960 -10.9759 -10.9759 -10.8719 -10.8719 -10.8016 -10.8016 -8.3982 -8.3982 -8.2303 -8.2303 -7.8680 -7.8680 -7.7770 -7.7770 -7.7108 -7.7108 -7.6979 -7.6979 0.1119 0.1119 5.1135 5.1135 7.1570 7.1570 7.8647 7.8647 10.1034 10.1034 11.0695 11.0695 11.4076 11.4076 11.7844 11.7844 12.3081 12.3081 12.4308 12.4308 12.5496 12.5496 12.6537 12.6537 12.8542 12.8542 12.9076 12.9076 13.0143 13.0143 14.2422 14.2422 15.9958 15.9958 16.9669 16.9669 17.9384 17.9384 18.5692 18.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1521 ( 2728 PWs) bands (ev): -11.2346 -11.2346 -10.9781 -10.9781 -10.8633 -10.8633 -10.8065 -10.8065 -8.3699 -8.3699 -8.1861 -8.1861 -7.8633 -7.8633 -7.7993 -7.7993 -7.7813 -7.7813 -7.7655 -7.7655 0.3139 0.3139 3.6684 3.6684 8.0849 8.0849 8.9219 8.9219 10.2441 10.2441 10.8214 10.8214 11.3036 11.3036 11.8762 11.8762 12.2609 12.2609 12.3905 12.3905 12.5182 12.5182 12.6081 12.6081 12.8113 12.8113 13.0217 13.0217 13.2385 13.2385 13.7333 13.7333 15.6954 15.6954 16.9499 16.9499 18.4772 18.4772 19.6792 19.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2722 0.2722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3043 ( 2719 PWs) bands (ev): -11.1051 -11.1051 -11.0089 -11.0089 -10.8427 -10.8427 -10.8211 -10.8211 -8.2562 -8.2562 -8.0652 -8.0652 -8.0376 -8.0376 -7.9054 -7.9054 -7.8327 -7.8327 -7.8066 -7.8066 0.9427 0.9427 2.0542 2.0542 8.7346 8.7346 9.6192 9.6192 10.6424 10.6424 10.9946 10.9946 11.3884 11.3884 11.9249 11.9249 12.2001 12.2001 12.3545 12.3545 12.4513 12.4513 12.5106 12.5106 12.9533 12.9533 13.1740 13.1740 13.4755 13.4755 14.1133 14.1133 14.6555 14.6555 17.0510 17.0510 18.0719 18.0719 18.8289 18.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2720 PWs) bands (ev): -11.2951 -11.2951 -10.9765 -10.9765 -10.8698 -10.8698 -10.7993 -10.7993 -8.3980 -8.3980 -8.2317 -8.2317 -7.8640 -7.8640 -7.7713 -7.7713 -7.7107 -7.7107 -7.6927 -7.6927 0.4173 0.4173 5.3416 5.3416 7.1033 7.1033 7.4781 7.4781 9.8677 9.8677 10.8094 10.8094 11.2219 11.2219 11.7742 11.7742 12.2700 12.2700 12.4357 12.4357 12.4653 12.4653 12.5874 12.5874 12.6509 12.6509 12.9447 12.9447 13.0934 13.0934 13.7012 13.7012 15.2619 15.2619 16.6184 16.6184 17.8026 17.8026 18.2060 18.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7974 0.7974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1521 ( 2724 PWs) bands (ev): -11.2337 -11.2337 -10.9785 -10.9785 -10.8611 -10.8611 -10.8042 -10.8042 -8.3697 -8.3697 -8.1874 -8.1874 -7.8594 -7.8594 -7.7966 -7.7966 -7.7740 -7.7740 -7.7653 -7.7653 0.6146 0.6146 3.9202 3.9202 7.4023 7.4023 9.0465 9.0465 9.9888 9.9888 10.5403 10.5403 11.1498 11.1498 11.8345 11.8345 12.2757 12.2757 12.3545 12.3545 12.4385 12.4385 12.5254 12.5254 12.8190 12.8190 12.9275 12.9275 13.1449 13.1449 13.3805 13.3805 15.3915 15.3915 16.3442 16.3442 18.1793 18.1793 19.6127 19.6127 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5052 0.3043 ( 2733 PWs) bands (ev): -11.1044 -11.1044 -11.0087 -11.0087 -10.8404 -10.8404 -10.8188 -10.8188 -8.2554 -8.2554 -8.0664 -8.0664 -8.0355 -8.0355 -7.9065 -7.9065 -7.8273 -7.8273 -7.8008 -7.8008 1.2308 1.2308 2.3251 2.3251 8.0835 8.0835 9.0579 9.0579 10.4693 10.4693 10.8650 10.8650 11.4002 11.4002 11.8554 11.8554 12.2294 12.2294 12.3197 12.3197 12.4126 12.4126 12.4607 12.4607 12.8167 12.8167 12.9141 12.9141 13.2762 13.2762 13.9661 13.9661 14.7783 14.7783 17.1838 17.1838 17.9672 17.9672 18.5616 18.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2732 PWs) bands (ev): -11.2951 -11.2951 -10.9764 -10.9764 -10.8697 -10.8697 -10.7993 -10.7993 -8.3980 -8.3980 -8.2316 -8.2316 -7.8637 -7.8637 -7.7707 -7.7707 -7.7110 -7.7110 -7.6936 -7.6936 0.4085 0.4085 5.3358 5.3358 7.3972 7.3972 7.5090 7.5090 9.2305 9.2305 10.8449 10.8449 11.2169 11.2169 11.8110 11.8110 12.2438 12.2438 12.4457 12.4457 12.4600 12.4600 12.5459 12.5459 12.6570 12.6570 12.9761 12.9761 13.0807 13.0807 14.0594 14.0594 15.7855 15.7855 16.0789 16.0789 17.1987 17.1987 19.4499 19.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1521 ( 2724 PWs) bands (ev): -11.2337 -11.2337 -10.9785 -10.9785 -10.8611 -10.8611 -10.8042 -10.8042 -8.3697 -8.3697 -8.1874 -8.1874 -7.8589 -7.8589 -7.7942 -7.7942 -7.7765 -7.7765 -7.7660 -7.7660 0.6063 0.6063 3.9151 3.9151 7.7301 7.7301 9.0419 9.0419 9.4147 9.4147 10.6356 10.6356 11.0868 11.0868 11.8964 11.8964 12.2477 12.2477 12.3248 12.3248 12.4512 12.4512 12.5196 12.5196 12.7540 12.7540 12.9311 12.9311 13.2918 13.2918 13.5391 13.5391 14.6301 14.6301 17.3289 17.3289 18.7051 18.7051 19.5529 19.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3043 ( 2733 PWs) bands (ev): -11.1044 -11.1044 -11.0087 -11.0087 -10.8404 -10.8404 -10.8188 -10.8188 -8.2554 -8.2554 -8.0663 -8.0663 -8.0354 -8.0354 -7.9059 -7.9059 -7.8280 -7.8280 -7.8011 -7.8011 1.2234 1.2234 2.3190 2.3190 8.3580 8.3580 9.2549 9.2549 10.0209 10.0209 10.6963 10.6963 11.4006 11.4006 11.9611 11.9611 12.1445 12.1445 12.3001 12.3001 12.4218 12.4218 12.4473 12.4473 12.8901 12.8901 12.9786 12.9786 13.1235 13.1235 13.4498 13.4498 14.7189 14.7189 17.5632 17.5632 19.4802 19.4802 20.1633 20.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2706 PWs) bands (ev): -11.2947 -11.2947 -10.9767 -10.9767 -10.8688 -10.8688 -10.7983 -10.7983 -8.3979 -8.3979 -8.2321 -8.2321 -7.8619 -7.8619 -7.7679 -7.7679 -7.7112 -7.7112 -7.6919 -7.6919 0.5433 0.5433 5.4367 5.4367 7.3914 7.3914 7.5485 7.5485 8.7542 8.7542 10.7522 10.7522 11.1340 11.1340 11.8870 11.8870 12.1306 12.1306 12.4475 12.4475 12.5037 12.5037 12.5446 12.5446 12.5838 12.5838 12.9934 12.9934 13.1069 13.1069 14.1358 14.1358 15.3029 15.3029 15.8608 15.8608 16.8301 16.8301 19.5261 19.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1521 ( 2733 PWs) bands (ev): -11.2333 -11.2333 -10.9786 -10.9786 -10.8602 -10.8602 -10.8033 -10.8033 -8.3695 -8.3695 -8.1879 -8.1879 -7.8570 -7.8570 -7.7915 -7.7915 -7.7750 -7.7750 -7.7664 -7.7664 0.7388 0.7388 4.0262 4.0262 7.6504 7.6504 8.9248 8.9248 9.1255 9.1255 10.5804 10.5804 10.9793 10.9793 11.9424 11.9424 12.1698 12.1698 12.3396 12.3396 12.4420 12.4420 12.5134 12.5134 12.7094 12.7094 12.9716 12.9716 13.3000 13.3000 13.5075 13.5075 14.2327 14.2327 17.2282 17.2282 18.3804 18.3804 19.6294 19.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3043 ( 2739 PWs) bands (ev): -11.1041 -11.1041 -11.0087 -11.0087 -10.8395 -10.8395 -10.8178 -10.8178 -8.2551 -8.2551 -8.0667 -8.0667 -8.0345 -8.0345 -7.9060 -7.9060 -7.8261 -7.8261 -7.7989 -7.7989 1.3503 1.3503 2.4383 2.4383 8.2488 8.2488 9.1125 9.1125 9.6875 9.6875 10.5067 10.5067 11.4088 11.4088 11.9505 11.9505 12.1818 12.1818 12.2866 12.2866 12.3827 12.3827 12.4233 12.4233 12.8143 12.8143 12.9440 12.9440 13.0042 13.0042 13.2676 13.2676 14.8557 14.8557 17.7934 17.7934 19.4193 19.4193 20.5575 20.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7199 ev ! total energy = -510.44905712 Ry Harris-Foulkes estimate = -510.44905712 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -122.05392033 Ry hartree contribution = 112.41311265 Ry xc contribution = -148.58955963 Ry ewald contribution = -352.21851606 Ry smearing contrib. (-TS) = -0.00017374 Ry convergence has been achieved in 11 iterations Writing output data file NiBi.save init_run : 1.15s CPU 1.25s WALL ( 1 calls) electrons : 34.20s CPU 34.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.92s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 27.62s CPU 28.16s WALL ( 11 calls) sum_band : 5.52s CPU 5.60s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.02s CPU 1.05s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 690 calls) cegterg : 26.54s CPU 26.92s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.40s WALL ( 330 calls) addusdens : 0.75s CPU 0.74s WALL ( 11 calls) Called by *egterg: h_psi : 16.28s CPU 16.69s WALL ( 1251 calls) s_psi : 1.26s CPU 1.24s WALL ( 1251 calls) g_psi : 0.05s CPU 0.03s WALL ( 891 calls) cdiaghg : 7.47s CPU 7.52s WALL ( 1221 calls) cegterg:over : 0.74s CPU 0.72s WALL ( 891 calls) cegterg:upda : 0.57s CPU 0.54s WALL ( 891 calls) cegterg:last : 0.22s CPU 0.24s WALL ( 330 calls) cdiaghg:chol : 0.38s CPU 0.44s WALL ( 1221 calls) cdiaghg:inve : 0.22s CPU 0.26s WALL ( 1221 calls) cdiaghg:para : 0.50s CPU 0.45s WALL ( 2442 calls) Called by h_psi: h_psi:vloc : 13.64s CPU 14.01s WALL ( 1251 calls) h_psi:vnl : 2.58s CPU 2.65s WALL ( 1251 calls) add_vuspsi : 1.36s CPU 1.43s WALL ( 1251 calls) General routines calbec : 1.62s CPU 1.61s WALL ( 1581 calls) fft : 0.11s CPU 0.12s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 15.08s CPU 15.51s WALL ( 242996 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 5.91s CPU 5.96s WALL ( 243444 calls) PWSCF : 38.38s CPU 40.17s WALL This run was terminated on: 14:27:21 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=