Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:42 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 2364 597 91 Max 53 21 6 2367 613 100 Sum 1879 745 211 85131 21739 3461 bravais-lattice index = 14 lattice parameter (alat) = 7.6912 a.u. unit-cell volume = 515.9922 (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)= 1.309582 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 1.309582 ) 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 0.763602 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 ) ( 0.6547912 ) 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 0.1527205), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3054409), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1527205), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3054409), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1527205), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3054409), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1527205), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3054409), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1527205), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3054409), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1527205), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3054409), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1527205), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3054409), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1527205), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3054409), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1527205), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3054409), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1527205), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3054409), 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: 85131 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 21739 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 168, 60) NL pseudopotentials 0.17 Mb ( 84, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2367) G-vector shells 0.01 Mb ( 1096) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 168, 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: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 6.4 secs total energy = -509.09306993 Ry Harris-Foulkes estimate = -511.02622363 Ry estimated scf accuracy < 2.23213513 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 4.7 total cpu time spent up to now is 11.0 secs total energy = -504.83304947 Ry Harris-Foulkes estimate = -516.86589939 Ry estimated scf accuracy < 59.58838799 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 3.8 total cpu time spent up to now is 15.2 secs total energy = -510.68167524 Ry Harris-Foulkes estimate = -510.70871008 Ry estimated scf accuracy < 0.15299782 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 1.4 total cpu time spent up to now is 18.1 secs total energy = -510.68561737 Ry Harris-Foulkes estimate = -510.69060419 Ry estimated scf accuracy < 0.02347100 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 2.1 total cpu time spent up to now is 20.8 secs total energy = -510.68852503 Ry Harris-Foulkes estimate = -510.68858150 Ry estimated scf accuracy < 0.00019932 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 4.4 total cpu time spent up to now is 25.1 secs total energy = -510.68871942 Ry Harris-Foulkes estimate = -510.68873547 Ry estimated scf accuracy < 0.00005968 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 27.9 secs total energy = -510.68872101 Ry Harris-Foulkes estimate = -510.68872396 Ry estimated scf accuracy < 0.00001456 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 1.6 total cpu time spent up to now is 30.3 secs total energy = -510.68872279 Ry Harris-Foulkes estimate = -510.68872279 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 3.7 total cpu time spent up to now is 34.3 secs total energy = -510.68872284 Ry Harris-Foulkes estimate = -510.68872287 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 1.0 total cpu time spent up to now is 36.6 secs total energy = -510.68872285 Ry Harris-Foulkes estimate = -510.68872285 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-11, avg # of iterations = 2.1 total cpu time spent up to now is 39.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2703 PWs) bands (ev): -10.5708 -10.5708 -10.5445 -10.5445 -10.5260 -10.5260 -10.5220 -10.5220 -7.6332 -7.6332 -7.5906 -7.5906 -7.5725 -7.5725 -7.5667 -7.5667 -7.5644 -7.5644 -7.5178 -7.5178 0.3141 0.3141 3.8936 3.8936 7.8089 7.8089 10.1451 10.1451 10.5626 10.5626 11.0196 11.0196 11.6184 11.6184 11.6368 11.6368 12.0055 12.0055 12.1469 12.1469 12.5853 12.5853 12.6749 12.6749 13.4561 13.4561 13.7548 13.7548 15.2557 15.2557 15.7953 15.7953 16.7496 16.7496 16.8122 16.8122 17.5202 17.5202 17.9752 17.9752 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 0.0014 0.0014 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 0.1527 ( 2722 PWs) bands (ev): -10.5660 -10.5660 -10.5429 -10.5429 -10.5279 -10.5279 -10.5265 -10.5265 -7.6222 -7.6222 -7.6007 -7.6007 -7.5870 -7.5870 -7.5587 -7.5587 -7.5467 -7.5467 -7.5289 -7.5289 0.5172 0.5172 3.2135 3.2135 8.6930 8.6930 10.3274 10.3274 10.6815 10.6815 11.1414 11.1414 11.6789 11.6789 11.7086 11.7086 11.7792 11.7792 11.8733 11.8733 12.4010 12.4010 12.4942 12.4942 13.5101 13.5101 13.8292 13.8292 15.5691 15.5691 15.7345 15.7345 16.3366 16.3366 16.8029 16.8029 17.1539 17.1539 18.4809 18.4809 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 0.3054 ( 2716 PWs) bands (ev): -10.5535 -10.5535 -10.5385 -10.5385 -10.5384 -10.5384 -10.5327 -10.5327 -7.6075 -7.6075 -7.6027 -7.6027 -7.5934 -7.5934 -7.5578 -7.5578 -7.5430 -7.5430 -7.5380 -7.5380 1.1170 1.1170 2.0692 2.0692 10.1293 10.1293 10.9605 10.9605 11.0102 11.0102 11.0113 11.0113 11.4047 11.4047 11.4543 11.4543 11.9047 11.9047 11.9072 11.9072 12.1634 12.1634 12.1815 12.1815 13.1598 13.1598 13.7074 13.7074 15.3440 15.3440 15.5366 15.5366 16.2001 16.2001 16.6674 16.6674 18.1234 18.1234 18.7410 18.7410 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 0.0439 0.0439 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 ( 2737 PWs) bands (ev): -10.5686 -10.5686 -10.5422 -10.5422 -10.5256 -10.5256 -10.5235 -10.5235 -7.6310 -7.6310 -7.5931 -7.5931 -7.5718 -7.5718 -7.5659 -7.5659 -7.5542 -7.5542 -7.5212 -7.5212 0.4858 0.4858 3.8805 3.8805 8.0111 8.0111 10.1259 10.1259 10.5678 10.5678 10.9047 10.9047 11.4465 11.4465 11.5538 11.5538 11.8996 11.8996 12.1245 12.1245 12.5695 12.5695 12.6591 12.6591 12.9201 12.9201 13.6674 13.6674 13.9981 13.9981 15.3561 15.3561 16.5008 16.5008 17.7038 17.7038 18.1742 18.1742 19.1734 19.1734 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 0.4662 0.4662 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 0.1527 ( 2721 PWs) bands (ev): -10.5645 -10.5645 -10.5404 -10.5404 -10.5304 -10.5304 -10.5245 -10.5245 -7.6219 -7.6219 -7.5987 -7.5987 -7.5850 -7.5850 -7.5559 -7.5559 -7.5444 -7.5444 -7.5305 -7.5305 0.6857 0.6857 3.2727 3.2727 8.6846 8.6846 10.3504 10.3504 10.7409 10.7409 11.0010 11.0010 11.3479 11.3479 11.5688 11.5688 11.7580 11.7580 11.9555 11.9555 12.3798 12.3798 12.4688 12.4688 13.3139 13.3139 13.5238 13.5238 14.2588 14.2588 15.2606 15.2606 16.1940 16.1940 17.0906 17.0906 18.4489 18.4489 18.7546 18.7546 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 0.1443 0.3054 ( 2734 PWs) bands (ev): -10.5540 -10.5540 -10.5413 -10.5413 -10.5353 -10.5353 -10.5292 -10.5292 -7.6083 -7.6083 -7.6004 -7.6004 -7.5904 -7.5904 -7.5601 -7.5601 -7.5409 -7.5409 -7.5353 -7.5353 1.2733 1.2733 2.1953 2.1953 9.7510 9.7510 10.5956 10.5956 10.8347 10.8347 11.2599 11.2599 11.3241 11.3241 11.4074 11.4074 11.8840 11.8840 11.9429 11.9429 12.1475 12.1475 12.1738 12.1738 13.2272 13.2272 13.6181 13.6181 14.6549 14.6549 15.0389 15.0389 15.7349 15.7349 16.2243 16.2243 18.3994 18.3994 18.8149 18.8149 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 0.9703 0.9703 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 ( 2714 PWs) bands (ev): -10.5633 -10.5633 -10.5372 -10.5372 -10.5268 -10.5268 -10.5247 -10.5247 -7.6257 -7.6257 -7.5954 -7.5954 -7.5723 -7.5723 -7.5594 -7.5594 -7.5434 -7.5434 -7.5214 -7.5214 0.9824 0.9824 3.7879 3.7879 8.5437 8.5437 9.6475 9.6475 10.4058 10.4058 10.6858 10.6858 11.1824 11.1824 11.3849 11.3849 11.6543 11.6543 12.1594 12.1594 12.2457 12.2457 12.5867 12.5867 12.6614 12.6614 12.9830 12.9830 13.5604 13.5604 14.2958 14.2958 16.1288 16.1288 17.4801 17.4801 18.1630 18.1630 19.2554 19.2554 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 0.9996 0.9996 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 0.1527 ( 2724 PWs) bands (ev): -10.5608 -10.5608 -10.5366 -10.5366 -10.5319 -10.5319 -10.5224 -10.5224 -7.6213 -7.6213 -7.5937 -7.5937 -7.5791 -7.5791 -7.5569 -7.5569 -7.5426 -7.5426 -7.5241 -7.5241 1.1700 1.1700 3.3792 3.3792 8.5612 8.5612 9.9151 9.9151 10.4859 10.4859 10.9206 10.9206 11.1840 11.1840 11.3721 11.3721 11.6742 11.6742 12.0463 12.0463 12.2644 12.2644 12.3961 12.3961 12.7143 12.7143 13.3021 13.3021 13.6133 13.6133 13.9718 13.9718 15.9858 15.9858 16.9640 16.9640 17.9655 17.9655 18.8946 18.8946 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 0.9789 0.9789 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 0.3054 ( 2721 PWs) bands (ev): -10.5539 -10.5539 -10.5444 -10.5444 -10.5290 -10.5290 -10.5242 -10.5242 -7.6106 -7.6106 -7.5965 -7.5965 -7.5812 -7.5812 -7.5635 -7.5635 -7.5374 -7.5374 -7.5286 -7.5286 1.7118 1.7118 2.5242 2.5242 8.9183 8.9183 9.5336 9.5336 10.8039 10.8039 11.1033 11.1033 11.3565 11.3565 11.5242 11.5242 11.8440 11.8440 11.9956 11.9956 12.1168 12.1168 12.1669 12.1669 12.9072 12.9072 13.2334 13.2334 13.9560 13.9560 14.4806 14.4806 15.1315 15.1315 15.9202 15.9202 17.8352 17.8352 18.8776 18.8776 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 ( 2710 PWs) bands (ev): -10.5571 -10.5571 -10.5373 -10.5373 -10.5266 -10.5266 -10.5232 -10.5232 -7.6189 -7.6189 -7.5986 -7.5986 -7.5740 -7.5740 -7.5596 -7.5596 -7.5354 -7.5354 -7.5113 -7.5113 1.7232 1.7232 3.4739 3.4739 8.3322 8.3322 9.4818 9.4818 10.5324 10.5324 10.6964 10.6964 11.0640 11.0640 11.3265 11.3265 11.4895 11.4895 12.0267 12.0267 12.2071 12.2071 12.3398 12.3398 12.5722 12.5722 12.6678 12.6678 13.0254 13.0254 13.4306 13.4306 15.2165 15.2165 17.3083 17.3083 17.7608 17.7608 18.9262 18.9262 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 0.1527 ( 2720 PWs) bands (ev): -10.5562 -10.5562 -10.5395 -10.5395 -10.5275 -10.5275 -10.5206 -10.5206 -7.6205 -7.6205 -7.5892 -7.5892 -7.5735 -7.5735 -7.5627 -7.5627 -7.5411 -7.5411 -7.5116 -7.5116 1.8796 1.8796 3.3194 3.3194 8.0336 8.0336 9.2501 9.2501 10.5935 10.5935 10.8169 10.8169 11.1785 11.1785 11.4937 11.4937 11.6054 11.6054 12.0183 12.0183 12.1317 12.1317 12.2809 12.2809 12.5611 12.5611 12.7622 12.7622 13.0674 13.0674 13.5634 13.5634 15.6723 15.6723 16.6337 16.6337 17.5142 17.5142 18.0979 18.0979 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3054 ( 2719 PWs) bands (ev): -10.5527 -10.5527 -10.5464 -10.5464 -10.5238 -10.5238 -10.5204 -10.5204 -7.6127 -7.6127 -7.5950 -7.5950 -7.5698 -7.5698 -7.5651 -7.5651 -7.5369 -7.5369 -7.5206 -7.5206 2.3090 2.3090 2.8714 2.8714 7.9904 7.9904 8.5244 8.5244 10.7921 10.7921 10.9258 10.9258 11.2699 11.2699 11.5506 11.5506 11.8718 11.8718 12.0215 12.0215 12.1264 12.1264 12.1798 12.1798 12.4812 12.4812 12.5745 12.5745 13.7249 13.7249 14.4618 14.4618 14.8426 14.8426 15.7996 15.7996 17.8031 17.8031 18.9794 18.9794 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 0.0125 0.0125 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): -10.5535 -10.5535 -10.5400 -10.5400 -10.5256 -10.5256 -10.5218 -10.5218 -7.6142 -7.6142 -7.6016 -7.6016 -7.5781 -7.5781 -7.5578 -7.5578 -7.5316 -7.5316 -7.5063 -7.5063 2.3152 2.3152 3.0581 3.0581 7.9036 7.9036 9.8635 9.8635 10.5229 10.5229 10.8630 10.8630 11.0901 11.0901 11.2878 11.2878 11.6459 11.6459 11.9029 11.9029 12.0302 12.0302 12.2127 12.2127 12.4492 12.4492 12.5668 12.5668 12.6645 12.6645 13.0900 13.0900 14.8880 14.8880 17.2462 17.2462 17.6827 17.6827 18.7326 18.7326 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 0.1527 ( 2712 PWs) bands (ev): -10.5537 -10.5537 -10.5417 -10.5417 -10.5257 -10.5257 -10.5195 -10.5195 -7.6202 -7.6202 -7.5844 -7.5844 -7.5795 -7.5795 -7.5591 -7.5591 -7.5413 -7.5413 -7.5062 -7.5062 2.4244 2.4244 3.0554 3.0554 7.6753 7.6753 9.1506 9.1506 10.6132 10.6132 10.7388 10.7388 11.1430 11.1430 11.5931 11.5931 11.7014 11.7014 11.9593 11.9593 12.0648 12.0648 12.2320 12.2320 12.4264 12.4264 12.5375 12.5375 12.8947 12.8947 13.5515 13.5515 15.4673 15.4673 16.5028 16.5028 17.3637 17.3637 17.7923 17.7923 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3054 ( 2732 PWs) bands (ev): -10.5519 -10.5519 -10.5471 -10.5471 -10.5219 -10.5219 -10.5189 -10.5189 -7.6135 -7.6135 -7.5948 -7.5948 -7.5665 -7.5665 -7.5630 -7.5630 -7.5377 -7.5377 -7.5170 -7.5170 2.6951 2.6951 2.9568 2.9568 7.5613 7.5613 8.0952 8.0952 10.7997 10.7997 10.8321 10.8321 11.2190 11.2190 11.5008 11.5008 11.9335 11.9335 12.0572 12.0572 12.1388 12.1388 12.1986 12.1986 12.2865 12.2865 12.3580 12.3580 13.5726 13.5726 14.5685 14.5685 14.7417 14.7417 15.7777 15.7777 18.0758 18.0758 18.6887 18.6887 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 0.9989 0.9989 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 ( 2723 PWs) bands (ev): -10.5649 -10.5649 -10.5384 -10.5384 -10.5260 -10.5260 -10.5249 -10.5249 -7.6276 -7.6276 -7.5939 -7.5939 -7.5735 -7.5735 -7.5616 -7.5616 -7.5429 -7.5429 -7.5241 -7.5241 0.8203 0.8203 3.8311 3.8311 8.3855 8.3855 10.0586 10.0586 10.3062 10.3062 10.6265 10.6265 11.2304 11.2304 11.4134 11.4134 11.7154 11.7154 12.1506 12.1506 12.3086 12.3086 12.5927 12.5927 12.6646 12.6646 13.1138 13.1138 13.6272 13.6272 15.2567 15.2567 15.9475 15.9475 17.0009 17.0009 18.9674 18.9674 19.1084 19.1084 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 0.9434 0.9434 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 0.1527 ( 2729 PWs) bands (ev): -10.5619 -10.5619 -10.5371 -10.5371 -10.5322 -10.5322 -10.5230 -10.5230 -7.6214 -7.6214 -7.5948 -7.5948 -7.5820 -7.5820 -7.5558 -7.5558 -7.5402 -7.5402 -7.5291 -7.5291 1.0125 1.0125 3.3577 3.3577 8.6510 8.6510 10.2309 10.2309 10.4319 10.4319 10.8535 10.8535 11.1948 11.1948 11.3638 11.3638 11.7314 11.7314 12.0318 12.0318 12.3024 12.3024 12.4213 12.4213 12.8246 12.8246 13.2410 13.2410 13.7581 13.7581 14.8302 14.8302 15.3187 15.3187 17.3594 17.3594 18.6509 18.6509 19.0399 19.0399 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 0.0011 0.0011 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 0.3054 ( 2713 PWs) bands (ev): -10.5540 -10.5540 -10.5436 -10.5436 -10.5308 -10.5308 -10.5254 -10.5254 -7.6096 -7.6096 -7.5978 -7.5978 -7.5840 -7.5840 -7.5619 -7.5619 -7.5388 -7.5388 -7.5308 -7.5308 1.5713 1.5713 2.4239 2.4239 9.2136 9.2136 9.8674 9.8674 10.7488 10.7488 11.1120 11.1120 11.3748 11.3748 11.4765 11.4765 11.8979 11.8979 11.9619 11.9619 12.1285 12.1285 12.1648 12.1648 13.1855 13.1855 13.2840 13.2840 14.0267 14.0267 14.2867 14.2867 15.0410 15.0410 16.5669 16.5669 18.6435 18.6435 19.0693 19.0693 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 ( 2708 PWs) bands (ev): -10.5592 -10.5592 -10.5364 -10.5364 -10.5272 -10.5272 -10.5236 -10.5236 -7.6229 -7.6229 -7.5942 -7.5942 -7.5755 -7.5755 -7.5594 -7.5594 -7.5328 -7.5328 -7.5189 -7.5189 1.4443 1.4443 3.6475 3.6475 8.7181 8.7181 9.2694 9.2694 10.1736 10.1736 10.5707 10.5707 11.1071 11.1071 11.3892 11.3892 11.4928 11.4928 12.0341 12.0341 12.2131 12.2131 12.5500 12.5500 12.5807 12.5807 12.6892 12.6892 13.3420 13.3420 14.3167 14.3167 15.4841 15.4841 16.2678 16.2678 18.0587 18.0587 18.5358 18.5358 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 0.1527 ( 2721 PWs) bands (ev): -10.5577 -10.5577 -10.5384 -10.5384 -10.5287 -10.5287 -10.5213 -10.5213 -7.6206 -7.6206 -7.5907 -7.5907 -7.5767 -7.5767 -7.5597 -7.5597 -7.5369 -7.5369 -7.5197 -7.5197 1.6151 1.6151 3.3947 3.3947 8.4559 8.4559 9.2269 9.2269 10.3266 10.3266 10.8780 10.8780 11.1288 11.1288 11.4270 11.4270 11.6483 11.6483 12.0510 12.0510 12.1622 12.1622 12.3378 12.3378 12.5854 12.5854 12.9013 12.9013 13.3174 13.3174 14.0021 14.0021 14.9528 14.9528 16.8368 16.8368 18.4668 18.4668 19.2166 19.2166 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 0.3054 ( 2713 PWs) bands (ev): -10.5532 -10.5532 -10.5453 -10.5453 -10.5257 -10.5257 -10.5213 -10.5213 -7.6120 -7.6120 -7.5952 -7.5952 -7.5733 -7.5733 -7.5622 -7.5622 -7.5378 -7.5378 -7.5250 -7.5250 2.0964 2.0964 2.7725 2.7725 8.4754 8.4754 8.8967 8.8967 10.5097 10.5097 10.8473 10.8473 11.3366 11.3366 11.5632 11.5632 11.8833 11.8833 12.0079 12.0079 12.1248 12.1248 12.1752 12.1752 12.6496 12.6496 12.9075 12.9075 13.2450 13.2450 13.8158 13.8158 15.2111 15.2111 16.9143 16.9143 18.4167 18.4167 19.4123 19.4123 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 ( 2710 PWs) bands (ev): -10.5539 -10.5539 -10.5399 -10.5399 -10.5257 -10.5257 -10.5214 -10.5214 -7.6186 -7.6186 -7.5963 -7.5963 -7.5804 -7.5804 -7.5544 -7.5544 -7.5296 -7.5296 -7.5103 -7.5103 2.1982 2.1982 3.2310 3.2310 7.9445 7.9445 9.5920 9.5920 10.4420 10.4420 10.6288 10.6288 11.0006 11.0006 11.4251 11.4251 11.5062 11.5062 11.9623 11.9623 12.2344 12.2344 12.3073 12.3073 12.5708 12.5708 12.6642 12.6642 12.7385 12.7385 13.5224 13.5224 14.7900 14.7900 16.1135 16.1135 17.7264 17.7264 18.1548 18.1548 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 0.1527 ( 2714 PWs) bands (ev): -10.5537 -10.5537 -10.5416 -10.5416 -10.5257 -10.5257 -10.5195 -10.5195 -7.6201 -7.6201 -7.5868 -7.5868 -7.5793 -7.5793 -7.5551 -7.5551 -7.5386 -7.5386 -7.5109 -7.5109 2.3214 2.3214 3.1850 3.1850 7.8289 7.8289 9.1031 9.1031 10.1530 10.1530 10.7505 10.7505 11.1574 11.1574 11.5725 11.5725 11.6356 11.6356 11.9878 11.9878 12.1550 12.1550 12.3051 12.3051 12.5419 12.5419 12.5706 12.5706 12.7661 12.7661 14.0492 14.0492 14.6831 14.6831 16.1448 16.1448 18.3296 18.3296 18.8704 18.8704 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 0.3054 ( 2721 PWs) bands (ev): -10.5523 -10.5523 -10.5460 -10.5460 -10.5229 -10.5229 -10.5185 -10.5185 -7.6141 -7.6141 -7.5923 -7.5923 -7.5685 -7.5685 -7.5576 -7.5576 -7.5397 -7.5397 -7.5206 -7.5206 2.6382 2.6382 2.9865 2.9865 7.8050 7.8050 8.2886 8.2886 10.2608 10.2608 10.6220 10.6220 11.3216 11.3216 11.5001 11.5001 11.8907 11.8907 12.0359 12.0359 12.1241 12.1241 12.2175 12.2175 12.3930 12.3930 12.4280 12.4280 13.0757 13.0757 13.6840 13.6840 15.5595 15.5595 17.0176 17.0176 18.3652 18.3652 19.2389 19.2389 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 0.2048 0.2048 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): -10.5542 -10.5542 -10.5398 -10.5398 -10.5258 -10.5258 -10.5210 -10.5210 -7.6215 -7.6215 -7.5919 -7.5919 -7.5829 -7.5829 -7.5521 -7.5521 -7.5227 -7.5227 -7.5187 -7.5187 2.1106 2.1106 3.3766 3.3766 8.0019 8.0019 9.3385 9.3385 10.2408 10.2408 10.4386 10.4386 11.1097 11.1097 11.4255 11.4255 11.5979 11.5979 11.9721 11.9721 12.3212 12.3212 12.3299 12.3299 12.5745 12.5745 12.6648 12.6648 13.1440 13.1440 14.1372 14.1372 14.7392 14.7392 14.9487 14.9487 17.0138 17.0138 19.8390 19.8390 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 0.1527 ( 2714 PWs) bands (ev): -10.5538 -10.5538 -10.5415 -10.5415 -10.5256 -10.5256 -10.5194 -10.5194 -7.6201 -7.6201 -7.5883 -7.5883 -7.5794 -7.5794 -7.5534 -7.5534 -7.5307 -7.5307 -7.5190 -7.5190 2.2430 2.2430 3.2896 3.2896 8.1289 8.1289 8.7911 8.7911 9.9123 9.9123 10.7521 10.7521 11.1769 11.1769 11.5435 11.5435 11.6382 11.6382 11.9898 11.9898 12.2077 12.2077 12.3323 12.3323 12.5477 12.5477 12.7054 12.7054 12.9720 12.9720 13.5667 13.5667 14.6100 14.6100 16.3724 16.3724 18.1990 18.1990 20.0062 20.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3054 ( 2722 PWs) bands (ev): -10.5525 -10.5525 -10.5450 -10.5450 -10.5237 -10.5237 -10.5183 -10.5183 -7.6147 -7.6147 -7.5900 -7.5900 -7.5682 -7.5682 -7.5545 -7.5545 -7.5401 -7.5401 -7.5254 -7.5254 2.5919 2.5919 3.0057 3.0057 8.2765 8.2765 8.3711 8.3711 9.7605 9.7605 10.3309 10.3309 11.3406 11.3406 11.5062 11.5062 11.8593 11.8593 12.0243 12.0243 12.1175 12.1175 12.2208 12.2208 12.4875 12.4875 12.6004 12.6004 12.8288 12.8288 13.0908 13.0908 16.1283 16.1283 17.6536 17.6536 19.7006 19.7006 20.1578 20.1578 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 ( 2694 PWs) bands (ev): -10.5511 -10.5511 -10.5428 -10.5428 -10.5252 -10.5252 -10.5194 -10.5194 -7.6211 -7.6211 -7.5918 -7.5918 -7.5856 -7.5856 -7.5458 -7.5458 -7.5239 -7.5239 -7.5157 -7.5157 2.6453 2.6453 3.0395 3.0395 7.5575 7.5575 9.3810 9.3810 10.1399 10.1399 10.8055 10.8055 10.9702 10.9702 11.4619 11.4619 11.8788 11.8788 11.9996 11.9996 12.2042 12.2042 12.4458 12.4458 12.5755 12.5755 12.6556 12.6556 12.9852 12.9852 13.7533 13.7533 14.1208 14.1208 14.7051 14.7051 16.7469 16.7469 19.8624 19.8624 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1527 ( 2723 PWs) bands (ev): -10.5516 -10.5516 -10.5434 -10.5434 -10.5247 -10.5247 -10.5183 -10.5183 -7.6201 -7.6201 -7.5858 -7.5858 -7.5830 -7.5830 -7.5465 -7.5465 -7.5316 -7.5316 -7.5184 -7.5184 2.7243 2.7243 3.0547 3.0547 7.7262 7.7262 8.9718 8.9718 9.6374 9.6374 10.8052 10.8052 11.1581 11.1581 11.4917 11.4917 11.5811 11.5811 12.0008 12.0008 12.1755 12.1755 12.4307 12.4307 12.5500 12.5500 12.6314 12.6314 12.7182 12.7182 13.3993 13.3993 14.8894 14.8894 15.7972 15.7972 17.9549 17.9549 20.0570 20.0570 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 0.3054 ( 2729 PWs) bands (ev): -10.5523 -10.5523 -10.5446 -10.5446 -10.5232 -10.5232 -10.5171 -10.5171 -7.6161 -7.6161 -7.5853 -7.5853 -7.5690 -7.5690 -7.5461 -7.5461 -7.5436 -7.5436 -7.5276 -7.5276 2.9019 2.9019 3.0361 3.0361 8.0656 8.0656 8.4233 8.4233 9.3161 9.3161 9.9924 9.9924 11.3408 11.3408 11.4490 11.4490 11.8400 11.8400 12.0159 12.0159 12.1012 12.1012 12.2073 12.2073 12.4907 12.4907 12.5243 12.5243 12.7269 12.7269 12.9485 12.9485 16.7255 16.7255 17.5973 17.5973 19.7487 19.7487 20.5472 20.5472 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 13.6655 ev ! total energy = -510.68872285 Ry Harris-Foulkes estimate = -510.68872285 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -112.31758912 Ry hartree contribution = 107.62834184 Ry xc contribution = -148.34965687 Ry ewald contribution = -357.64968103 Ry smearing contrib. (-TS) = -0.00013768 Ry convergence has been achieved in 11 iterations Writing output data file NiBi.save init_run : 1.17s CPU 1.26s WALL ( 1 calls) electrons : 35.39s CPU 36.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.91s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 28.86s CPU 29.42s WALL ( 11 calls) sum_band : 5.47s CPU 5.53s 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 : 1.03s CPU 1.06s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 690 calls) cegterg : 27.78s CPU 28.19s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.41s WALL ( 330 calls) addusdens : 0.72s CPU 0.73s WALL ( 11 calls) Called by *egterg: h_psi : 16.77s CPU 17.07s WALL ( 1267 calls) s_psi : 1.15s CPU 1.22s WALL ( 1267 calls) g_psi : 0.01s CPU 0.03s WALL ( 907 calls) cdiaghg : 8.08s CPU 8.21s WALL ( 1237 calls) cegterg:over : 0.86s CPU 0.78s WALL ( 907 calls) cegterg:upda : 0.57s CPU 0.58s WALL ( 907 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 330 calls) cdiaghg:chol : 0.39s CPU 0.47s WALL ( 1237 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 1237 calls) cdiaghg:para : 0.49s CPU 0.51s WALL ( 2474 calls) Called by h_psi: h_psi:vloc : 14.12s CPU 14.40s WALL ( 1267 calls) h_psi:vnl : 2.62s CPU 2.63s WALL ( 1267 calls) add_vuspsi : 1.46s CPU 1.42s WALL ( 1267 calls) General routines calbec : 1.53s CPU 1.58s WALL ( 1597 calls) fft : 0.12s CPU 0.12s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 15.63s CPU 15.85s WALL ( 249088 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 6.39s CPU 6.46s WALL ( 249536 calls) PWSCF : 39.51s CPU 41.46s WALL This run was terminated on: 14:27:23 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=