Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24: 7 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 Cu.rel-pbe-dn-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 2376 594 91 Max 53 21 6 2380 619 100 Sum 1879 745 211 85587 21883 3461 bravais-lattice index = 14 lattice parameter (alat) = 7.6893 a.u. unit-cell volume = 518.6416 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 7.689295 celldm(2)= 1.000000 celldm(3)= 1.317277 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 1.317277 ) 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 0.759142 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Cu 11.00 63.54600 Cu( 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 ) ( 0.6586385 ) 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 0.1518284), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3036567), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1518284), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3036567), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1518284), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3036567), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1518284), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3036567), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1518284), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3036567), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1518284), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3036567), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1518284), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3036567), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1518284), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3036567), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1518284), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3036567), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1518284), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3036567), 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: 85587 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 21883 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 170, 62) NL pseudopotentials 0.18 Mb ( 85, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2380) G-vector shells 0.01 Mb ( 1114) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 170, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 51.99782, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.6 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 = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 4.4 total cpu time spent up to now is 11.2 secs total energy = -554.96114363 Ry Harris-Foulkes estimate = -554.98701280 Ry estimated scf accuracy < 0.04750148 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -554.96815187 Ry Harris-Foulkes estimate = -554.97335625 Ry estimated scf accuracy < 0.00791736 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -554.96807154 Ry Harris-Foulkes estimate = -554.97442594 Ry estimated scf accuracy < 0.01896998 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 2.2 total cpu time spent up to now is 20.7 secs total energy = -554.97135571 Ry Harris-Foulkes estimate = -554.97147943 Ry estimated scf accuracy < 0.00046291 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-07, avg # of iterations = 2.2 total cpu time spent up to now is 23.5 secs total energy = -554.97141943 Ry Harris-Foulkes estimate = -554.97141901 Ry estimated scf accuracy < 0.00000278 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-09, avg # of iterations = 3.6 total cpu time spent up to now is 27.8 secs total energy = -554.97142159 Ry Harris-Foulkes estimate = -554.97142172 Ry estimated scf accuracy < 0.00000030 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.8 secs total energy = -554.97142166 Ry Harris-Foulkes estimate = -554.97142168 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 33.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2715 PWs) bands (ev): -10.3924 -10.3924 -10.3776 -10.3776 -10.3609 -10.3609 -10.3451 -10.3451 -7.4612 -7.4612 -7.4147 -7.4147 -7.4139 -7.4139 -7.4062 -7.4062 -7.3897 -7.3897 -7.3493 -7.3493 0.2969 0.2969 3.8891 3.8891 7.5624 7.5624 9.3217 9.3217 9.5343 9.5343 9.7207 9.7207 10.2080 10.2080 10.2497 10.2497 10.4817 10.4817 10.6537 10.6537 10.9126 10.9126 11.0210 11.0210 12.0324 12.0324 13.3568 13.3568 14.9308 14.9308 15.0338 15.0338 16.1549 16.1549 16.5675 16.5675 16.6134 16.6134 17.9098 17.9098 20.3660 20.3661 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 0.0000 0.0000 k = 0.0000 0.0000 0.1518 ( 2740 PWs) bands (ev): -10.3878 -10.3878 -10.3761 -10.3761 -10.3626 -10.3626 -10.3495 -10.3495 -7.4506 -7.4506 -7.4317 -7.4317 -7.4205 -7.4205 -7.3933 -7.3933 -7.3781 -7.3781 -7.3601 -7.3601 0.4989 0.4989 3.1948 3.1948 8.4070 8.4070 9.4621 9.4621 9.6198 9.6198 9.8252 9.8252 10.2375 10.2375 10.3051 10.3051 10.4284 10.4284 10.4896 10.4896 10.8110 10.8110 10.9065 10.9065 11.9500 11.9500 13.4891 13.4891 14.9097 14.9097 15.2556 15.2556 15.9265 15.9265 16.1725 16.1725 16.8652 16.8652 17.8692 17.8692 19.8619 19.8620 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 0.0000 0.0000 k = 0.0000 0.0000 0.3037 ( 2758 PWs) bands (ev): -10.3757 -10.3757 -10.3721 -10.3721 -10.3670 -10.3670 -10.3611 -10.3611 -7.4394 -7.4394 -7.4352 -7.4352 -7.4227 -7.4227 -7.3881 -7.3881 -7.3765 -7.3765 -7.3707 -7.3707 1.0957 1.0957 2.0454 2.0454 9.5073 9.5073 9.8482 9.8482 9.9433 9.9433 10.0242 10.0242 10.0784 10.0784 10.1252 10.1252 10.4627 10.4627 10.4684 10.4684 10.6448 10.6448 10.6733 10.6733 12.1468 12.1468 13.2384 13.2384 14.8278 14.8278 14.8785 14.8785 15.7448 15.7448 16.1080 16.1080 17.5751 17.5751 17.9357 17.9357 19.3772 19.3773 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2745 PWs) bands (ev): -10.3904 -10.3904 -10.3752 -10.3752 -10.3604 -10.3604 -10.3466 -10.3466 -7.4592 -7.4592 -7.4219 -7.4219 -7.4063 -7.4063 -7.4031 -7.4031 -7.3841 -7.3841 -7.3526 -7.3526 0.4714 0.4714 3.8805 3.8805 7.7640 7.7640 9.3600 9.3600 9.5759 9.5759 9.6771 9.6771 10.1462 10.1462 10.2098 10.2098 10.4319 10.4319 10.6342 10.6342 10.9081 10.9081 11.0150 11.0150 11.9946 11.9946 12.3986 12.3986 13.3852 13.3852 14.7190 14.7190 15.9726 15.9726 17.4648 17.4648 17.7778 17.7778 18.6901 18.6901 19.6628 19.6629 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 0.0000 0.0000 k = 0.0000 0.1443 0.1518 ( 2740 PWs) bands (ev): -10.3867 -10.3867 -10.3733 -10.3733 -10.3626 -10.3626 -10.3500 -10.3500 -7.4503 -7.4503 -7.4298 -7.4298 -7.4179 -7.4179 -7.3906 -7.3906 -7.3766 -7.3766 -7.3613 -7.3613 0.6704 0.6704 3.2604 3.2604 8.3852 8.3852 9.5099 9.5099 9.7348 9.7348 9.7893 9.7893 10.1437 10.1437 10.2442 10.2442 10.3495 10.3495 10.5188 10.5188 10.8029 10.8029 10.8939 10.8939 11.9229 11.9229 12.6413 12.6413 13.5771 13.5771 14.6312 14.6312 15.6874 15.6874 16.7843 16.7843 17.8913 17.8913 18.3790 18.3790 19.2206 19.2206 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 0.0000 0.0000 k = 0.0000 0.1443 0.3037 ( 2741 PWs) bands (ev): -10.3777 -10.3777 -10.3687 -10.3687 -10.3675 -10.3675 -10.3585 -10.3585 -7.4387 -7.4387 -7.4323 -7.4323 -7.4213 -7.4213 -7.3914 -7.3914 -7.3742 -7.3742 -7.3675 -7.3675 1.2557 1.2557 2.1766 2.1766 9.2178 9.2178 9.7852 9.7852 9.8067 9.8067 10.0432 10.0432 10.0838 10.0838 10.1478 10.1478 10.4453 10.4453 10.4974 10.4974 10.6374 10.6374 10.6672 10.6672 12.1377 12.1377 12.7803 12.7803 13.9613 13.9613 14.4896 14.4896 15.1779 15.1779 15.7530 15.7530 17.7954 17.7954 18.2480 18.2480 19.1825 19.1825 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 0.8519 0.8519 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 ( 2734 PWs) bands (ev): -10.3857 -10.3857 -10.3695 -10.3695 -10.3591 -10.3591 -10.3504 -10.3504 -7.4543 -7.4543 -7.4251 -7.4251 -7.4043 -7.4043 -7.3965 -7.3965 -7.3751 -7.3751 -7.3524 -7.3524 0.9777 0.9777 3.8008 3.8008 8.2974 8.2974 9.1430 9.1430 9.5369 9.5369 9.7189 9.7189 9.9744 9.9744 10.1693 10.1693 10.2860 10.2860 10.6371 10.6371 10.8743 10.8743 10.9973 10.9973 11.1092 11.1092 11.8547 11.8547 12.3832 12.3832 13.4659 13.4659 15.6658 15.6658 16.9325 16.9325 17.8329 17.8329 18.7165 18.7166 19.0516 19.0516 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 0.0000 0.0000 k = 0.0000 0.2887 0.1518 ( 2732 PWs) bands (ev): -10.3837 -10.3837 -10.3671 -10.3671 -10.3627 -10.3627 -10.3510 -10.3510 -7.4496 -7.4496 -7.4254 -7.4254 -7.4101 -7.4101 -7.3919 -7.3919 -7.3759 -7.3759 -7.3549 -7.3549 1.1651 1.1651 3.3847 3.3847 8.2970 8.2970 9.2914 9.2914 9.6054 9.6054 9.9111 9.9111 10.0284 10.0284 10.2139 10.2139 10.2913 10.2913 10.5637 10.5637 10.7675 10.7675 10.8553 10.8553 11.3014 11.3014 12.0513 12.0513 12.5686 12.5686 13.2277 13.2277 15.4480 15.4480 16.4578 16.4578 17.3561 17.3561 18.5986 18.5986 20.0277 20.0277 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 0.0000 0.0000 k = 0.0000 0.2887 0.3037 ( 2737 PWs) bands (ev): -10.3782 -10.3782 -10.3705 -10.3705 -10.3609 -10.3609 -10.3546 -10.3546 -7.4392 -7.4392 -7.4270 -7.4270 -7.4139 -7.4139 -7.3969 -7.3969 -7.3706 -7.3706 -7.3603 -7.3603 1.7067 1.7067 2.5215 2.5215 8.5875 8.5875 9.0603 9.0603 9.8015 9.8015 10.0154 10.0154 10.0623 10.0623 10.2754 10.2754 10.4490 10.4490 10.5155 10.5155 10.6314 10.6314 10.6558 10.6558 11.5439 11.5439 11.9935 11.9935 13.1851 13.1851 13.8766 13.8766 14.5151 14.5151 15.4383 15.4383 17.2169 17.2169 18.4121 18.4121 20.8027 20.8027 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2722 PWs) bands (ev): -10.3804 -10.3804 -10.3648 -10.3648 -10.3577 -10.3577 -10.3539 -10.3539 -7.4474 -7.4474 -7.4276 -7.4276 -7.4085 -7.4085 -7.3937 -7.3937 -7.3682 -7.3682 -7.3424 -7.3424 1.7397 1.7397 3.4965 3.4965 7.9717 7.9717 9.1723 9.1723 9.6278 9.6278 9.8259 9.8259 9.9559 9.9559 10.2836 10.2836 10.3402 10.3402 10.6650 10.6650 10.6654 10.6654 10.9227 10.9227 11.0110 11.0110 11.3904 11.3904 11.8714 11.8714 12.3142 12.3142 14.3812 14.3812 16.6391 16.6391 17.2364 17.2364 18.5496 18.5496 18.7867 18.7867 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 0.0000 0.0000 k = 0.0000 0.4330 0.1518 ( 2729 PWs) bands (ev): -10.3801 -10.3801 -10.3643 -10.3643 -10.3609 -10.3609 -10.3512 -10.3512 -7.4486 -7.4486 -7.4211 -7.4211 -7.4038 -7.4038 -7.3966 -7.3966 -7.3760 -7.3760 -7.3427 -7.3427 1.8965 1.8965 3.3422 3.3422 7.7717 7.7717 8.8430 8.8430 9.6482 9.6482 9.8511 9.8511 10.0929 10.0929 10.2973 10.2973 10.5020 10.5020 10.5940 10.5940 10.6752 10.6752 10.7818 10.7818 10.9856 10.9856 11.4530 11.4530 12.0881 12.0881 12.4904 12.4904 14.9809 14.9809 16.0034 16.0034 16.9496 16.9496 17.6199 17.6199 20.3695 20.3695 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 0.0000 0.0000 k = 0.0000 0.4330 0.3037 ( 2729 PWs) bands (ev): -10.3774 -10.3774 -10.3715 -10.3715 -10.3557 -10.3557 -10.3514 -10.3514 -7.4406 -7.4406 -7.4246 -7.4246 -7.4026 -7.4026 -7.4000 -7.4000 -7.3702 -7.3702 -7.3521 -7.3521 2.3275 2.3275 2.8926 2.8926 7.7607 7.7607 8.2363 8.2363 9.8010 9.8010 9.9933 9.9933 10.0338 10.0338 10.2937 10.2937 10.4778 10.4778 10.5219 10.5219 10.6433 10.6433 10.6573 10.6573 10.9888 10.9888 11.1608 11.1608 12.8703 12.8703 13.7765 13.7765 14.1544 14.1544 15.2311 15.2311 17.1959 17.1959 18.5577 18.5577 20.8327 20.8327 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2726 PWs) bands (ev): -10.3778 -10.3778 -10.3642 -10.3642 -10.3579 -10.3579 -10.3537 -10.3537 -7.4424 -7.4424 -7.4299 -7.4299 -7.4142 -7.4142 -7.3910 -7.3910 -7.3647 -7.3647 -7.3373 -7.3373 2.3672 2.3672 3.0595 3.0595 7.5248 7.5248 9.5560 9.5560 9.7707 9.7707 9.7768 9.7768 9.8451 9.8451 10.4138 10.4138 10.5793 10.5793 10.6462 10.6462 10.9136 10.9136 10.9247 10.9247 11.0151 11.0151 11.1197 11.1197 11.5422 11.5422 11.6026 11.6026 13.7455 13.7455 16.5348 16.5348 17.0887 17.0887 18.4095 18.4095 18.7095 18.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1518 ( 2724 PWs) bands (ev): -10.3783 -10.3783 -10.3649 -10.3649 -10.3593 -10.3593 -10.3507 -10.3507 -7.4480 -7.4480 -7.4154 -7.4154 -7.4129 -7.4129 -7.3892 -7.3892 -7.3779 -7.3779 -7.3373 -7.3373 2.4745 2.4745 3.0648 3.0648 7.3740 7.3740 8.8825 8.8825 9.6404 9.6404 9.8139 9.8139 10.1087 10.1087 10.4092 10.4092 10.5565 10.5565 10.6324 10.6324 10.7038 10.7038 10.7433 10.7433 10.9015 10.9015 10.9610 10.9610 11.7856 11.7856 12.6109 12.6109 14.6615 14.6615 15.8522 15.8522 16.8124 16.8124 17.2303 17.2303 20.3721 20.3721 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 0.0000 0.0000 k = 0.0000-0.5774 0.3037 ( 2740 PWs) bands (ev): -10.3768 -10.3768 -10.3717 -10.3717 -10.3538 -10.3538 -10.3502 -10.3502 -7.4413 -7.4413 -7.4242 -7.4242 -7.4015 -7.4015 -7.3959 -7.3959 -7.3713 -7.3713 -7.3484 -7.3484 2.7380 2.7380 2.9848 2.9848 7.3280 7.3280 7.8692 7.8692 9.7915 9.7915 9.9814 9.9814 10.0248 10.0248 10.2741 10.2741 10.4717 10.4717 10.5604 10.5604 10.6535 10.6535 10.6875 10.6875 10.8042 10.8042 10.8446 10.8446 12.7022 12.7022 13.8543 13.8543 14.0217 14.0217 15.1671 15.1671 17.5049 17.5049 18.2334 18.2334 21.2132 21.2132 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 0.9999 0.9999 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2737 PWs) bands (ev): -10.3871 -10.3871 -10.3712 -10.3712 -10.3595 -10.3595 -10.3492 -10.3492 -7.4561 -7.4561 -7.4234 -7.4234 -7.4054 -7.4054 -7.3989 -7.3989 -7.3747 -7.3747 -7.3550 -7.3550 0.8122 0.8122 3.8401 3.8401 8.1386 8.1386 9.4110 9.4110 9.4867 9.4867 9.6456 9.6456 10.0397 10.0397 10.1406 10.1406 10.3204 10.3204 10.6360 10.6360 10.8921 10.8921 11.0053 11.0053 11.3323 11.3323 11.9049 11.9049 12.2716 12.2716 14.7250 14.7250 15.3332 15.3332 16.6998 16.6998 18.3018 18.3018 18.6353 18.6353 19.2950 19.2950 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 0.0000 0.0000 k = 0.1250 0.2165 0.1518 ( 2741 PWs) bands (ev): -10.3846 -10.3846 -10.3689 -10.3689 -10.3626 -10.3626 -10.3507 -10.3507 -7.4498 -7.4498 -7.4262 -7.4262 -7.4137 -7.4137 -7.3907 -7.3907 -7.3735 -7.3735 -7.3595 -7.3595 1.0039 1.0039 3.3577 3.3577 8.3623 8.3623 9.5247 9.5247 9.5617 9.5617 9.9174 9.9174 10.0015 10.0015 10.1336 10.1336 10.3242 10.3242 10.5558 10.5558 10.7808 10.7808 10.8685 10.8685 11.6115 11.6115 11.8384 11.8384 12.7180 12.7180 14.2274 14.2274 14.7363 14.7363 16.9273 16.9273 18.1418 18.1418 18.5711 18.5711 19.4801 19.4801 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 0.0000 0.0000 k = 0.1250 0.2165 0.3037 ( 2731 PWs) bands (ev): -10.3783 -10.3783 -10.3699 -10.3699 -10.3628 -10.3628 -10.3556 -10.3556 -7.4386 -7.4386 -7.4286 -7.4286 -7.4167 -7.4167 -7.3945 -7.3945 -7.3722 -7.3722 -7.3626 -7.3626 1.5619 1.5619 2.4158 2.4158 8.8151 8.8151 9.3168 9.3168 9.7823 9.7823 9.9953 9.9953 10.0609 10.0609 10.2546 10.2546 10.4592 10.4592 10.5101 10.5101 10.6316 10.6316 10.6589 10.6589 11.9369 11.9369 12.0759 12.0759 13.3115 13.3115 13.5895 13.5895 14.4576 14.4576 16.1304 16.1304 18.0457 18.0457 18.5776 18.5776 19.0621 19.0621 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2728 PWs) bands (ev): -10.3821 -10.3821 -10.3660 -10.3660 -10.3582 -10.3582 -10.3527 -10.3527 -7.4514 -7.4514 -7.4237 -7.4237 -7.4070 -7.4070 -7.3967 -7.3967 -7.3653 -7.3653 -7.3496 -7.3496 1.4513 1.4513 3.6715 3.6715 8.3998 8.3998 8.8983 8.8983 9.5244 9.5244 9.6678 9.6678 10.0249 10.0249 10.1889 10.1889 10.2195 10.2195 10.6511 10.6511 10.6787 10.6787 10.9269 10.9269 11.0050 11.0050 11.4052 11.4052 11.9100 11.9100 13.5468 13.5468 14.9243 14.9243 15.7111 15.7111 17.3129 17.3129 18.0412 18.0412 20.0772 20.0772 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 0.0000 0.0000 k = 0.1250 0.3608 0.1518 ( 2732 PWs) bands (ev): -10.3812 -10.3812 -10.3647 -10.3647 -10.3616 -10.3616 -10.3513 -10.3513 -7.4487 -7.4487 -7.4223 -7.4223 -7.4061 -7.4061 -7.3962 -7.3962 -7.3707 -7.3707 -7.3504 -7.3504 1.6224 1.6224 3.4149 3.4149 8.2140 8.2140 8.7920 8.7920 9.5417 9.5417 9.8471 9.8471 9.9870 9.9870 10.2756 10.2756 10.4265 10.4265 10.5894 10.5894 10.7020 10.7020 10.8066 10.8066 11.0293 11.0293 11.4861 11.4861 12.2978 12.2978 13.0779 13.0779 14.2915 14.2915 16.2898 16.2898 17.9141 17.9141 18.7081 18.7081 19.4592 19.4592 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 0.0000 0.0000 k = 0.1250 0.3608 0.3037 ( 2723 PWs) bands (ev): -10.3780 -10.3780 -10.3704 -10.3704 -10.3578 -10.3578 -10.3522 -10.3522 -7.4399 -7.4399 -7.4254 -7.4254 -7.4062 -7.4062 -7.3963 -7.3963 -7.3715 -7.3715 -7.3562 -7.3562 2.1051 2.1051 2.7855 2.7855 8.2207 8.2207 8.5455 8.5455 9.7150 9.7150 9.8914 9.8914 10.0528 10.0528 10.3038 10.3038 10.4842 10.4842 10.5157 10.5157 10.6413 10.6413 10.6555 10.6555 11.2197 11.2197 11.5366 11.5366 12.2546 12.2546 12.9508 12.9508 14.6237 14.6237 16.4388 16.4388 17.8550 17.8550 18.9638 18.9638 20.2387 20.2387 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 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2724 PWs) bands (ev): -10.3779 -10.3779 -10.3644 -10.3644 -10.3586 -10.3586 -10.3527 -10.3527 -7.4468 -7.4468 -7.4250 -7.4250 -7.4144 -7.4144 -7.3903 -7.3903 -7.3620 -7.3620 -7.3412 -7.3412 2.2344 2.2344 3.2547 3.2547 7.5744 7.5744 9.2260 9.2260 9.5873 9.5873 9.7816 9.7816 9.9890 9.9890 10.3361 10.3361 10.4718 10.4718 10.6384 10.6384 10.8157 10.8157 10.9154 10.9154 10.9896 10.9896 11.0687 11.0687 11.6415 11.6415 12.4892 12.4892 13.8593 13.8593 15.4657 15.4657 16.9733 16.9733 17.6130 17.6130 20.1761 20.1761 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1518 ( 2726 PWs) bands (ev): -10.3782 -10.3782 -10.3651 -10.3651 -10.3593 -10.3593 -10.3506 -10.3506 -7.4480 -7.4480 -7.4186 -7.4186 -7.4098 -7.4098 -7.3901 -7.3901 -7.3726 -7.3726 -7.3418 -7.3418 2.3575 2.3575 3.2117 3.2117 7.5183 7.5183 8.8095 8.8095 9.5364 9.5364 9.7445 9.7445 10.0444 10.0444 10.3371 10.3371 10.4967 10.4967 10.5907 10.5907 10.7157 10.7157 10.8082 10.8082 10.9603 10.9603 11.1468 11.1468 11.4335 11.4335 13.2210 13.2210 13.9606 13.9606 15.4359 15.4359 17.7609 17.7609 18.2544 18.2544 19.2864 19.2864 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 0.8578 0.8578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3037 ( 2736 PWs) bands (ev): -10.3774 -10.3774 -10.3702 -10.3702 -10.3551 -10.3551 -10.3499 -10.3499 -7.4419 -7.4419 -7.4221 -7.4221 -7.4013 -7.4013 -7.3923 -7.3923 -7.3737 -7.3737 -7.3516 -7.3516 2.6735 2.6735 3.0188 3.0188 7.5673 7.5673 8.0520 8.0520 9.6431 9.6431 9.7732 9.7732 10.0717 10.0717 10.2687 10.2687 10.4609 10.4609 10.5261 10.5261 10.6346 10.6346 10.6936 10.6936 10.8870 10.8870 10.9596 10.9596 11.8624 11.8624 12.7213 12.7213 14.9989 14.9989 16.4933 16.4933 17.8120 17.8120 18.8115 18.8115 20.9064 20.9064 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2736 PWs) bands (ev): -10.3780 -10.3780 -10.3646 -10.3646 -10.3591 -10.3591 -10.3518 -10.3518 -7.4497 -7.4497 -7.4212 -7.4212 -7.4147 -7.4147 -7.3902 -7.3902 -7.3556 -7.3556 -7.3484 -7.3484 2.1389 2.1389 3.4156 3.4156 7.6438 7.6438 8.9516 8.9516 9.4367 9.4367 9.7644 9.7644 10.0119 10.0119 10.1790 10.1790 10.4355 10.4355 10.6658 10.6658 10.8039 10.8039 10.9166 10.9166 10.9998 10.9998 11.1092 11.1092 11.9431 11.9431 13.2697 13.2697 14.0100 14.0100 14.3970 14.3970 16.0384 16.0384 19.3496 19.3496 19.9671 19.9671 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 0.1385 0.1385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1518 ( 2728 PWs) bands (ev): -10.3781 -10.3781 -10.3654 -10.3654 -10.3591 -10.3591 -10.3504 -10.3504 -7.4480 -7.4480 -7.4196 -7.4196 -7.4087 -7.4087 -7.3915 -7.3915 -7.3640 -7.3640 -7.3491 -7.3491 2.2719 2.2719 3.3270 3.3270 7.7790 7.7790 8.5609 8.5609 9.3097 9.3097 9.8056 9.8056 9.9882 9.9882 10.2558 10.2558 10.4682 10.4682 10.6143 10.6143 10.7277 10.7277 10.8295 10.8295 10.9491 10.9491 11.1417 11.1417 12.0603 12.0603 12.5148 12.5148 13.7901 13.7901 15.9057 15.9057 17.3407 17.3407 19.5313 19.5313 20.2716 20.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3037 ( 2737 PWs) bands (ev): -10.3777 -10.3777 -10.3686 -10.3686 -10.3564 -10.3564 -10.3497 -10.3497 -7.4423 -7.4423 -7.4202 -7.4202 -7.3988 -7.3988 -7.3910 -7.3910 -7.3750 -7.3750 -7.3558 -7.3558 2.6224 2.6224 3.0394 3.0394 8.0033 8.0033 8.1460 8.1460 9.3046 9.3046 9.6739 9.6739 10.0602 10.0602 10.2705 10.2705 10.4441 10.4441 10.5062 10.5062 10.6273 10.6273 10.6916 10.6916 10.9777 10.9777 11.1787 11.1787 11.5140 11.5140 11.8016 11.8016 15.5928 15.5928 17.1981 17.1981 19.1496 19.1496 19.6083 19.6083 20.3733 20.3733 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2710 PWs) bands (ev): -10.3756 -10.3756 -10.3656 -10.3656 -10.3594 -10.3594 -10.3505 -10.3505 -7.4491 -7.4491 -7.4208 -7.4208 -7.4181 -7.4181 -7.3849 -7.3849 -7.3549 -7.3549 -7.3462 -7.3462 2.6967 2.6967 3.0784 3.0784 7.1905 7.1905 8.9233 8.9233 9.3491 9.3491 9.9363 9.9363 9.9827 9.9827 10.2335 10.2335 10.4656 10.4656 10.7280 10.7280 10.9156 10.9156 10.9476 10.9476 11.0172 11.0172 11.3277 11.3277 12.1613 12.1613 12.7383 12.7383 13.3142 13.3142 13.9634 13.9634 15.7036 15.7036 19.4184 19.4184 21.7467 21.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8307 0.8307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1518 ( 2740 PWs) bands (ev): -10.3765 -10.3765 -10.3661 -10.3661 -10.3586 -10.3586 -10.3495 -10.3495 -7.4480 -7.4480 -7.4171 -7.4171 -7.4125 -7.4125 -7.3862 -7.3862 -7.3631 -7.3631 -7.3486 -7.3486 2.7743 2.7743 3.0944 3.0944 7.3694 7.3694 8.6776 8.6776 9.1660 9.1660 9.9066 9.9066 10.0255 10.0255 10.2611 10.2611 10.4672 10.4672 10.6504 10.6504 10.7081 10.7081 10.8973 10.8973 10.9644 10.9644 11.0202 11.0202 11.4539 11.4539 12.3597 12.3597 14.2595 14.2595 15.1996 15.1996 17.0549 17.0549 19.6199 19.6199 21.2296 21.2296 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 0.0000 0.0000 k = 0.2500 0.5774 0.3037 ( 2739 PWs) bands (ev): -10.3776 -10.3776 -10.3674 -10.3674 -10.3563 -10.3563 -10.3486 -10.3486 -7.4438 -7.4438 -7.4155 -7.4155 -7.3985 -7.3985 -7.3861 -7.3861 -7.3769 -7.3769 -7.3571 -7.3571 2.9483 2.9483 3.0784 3.0784 7.7915 7.7915 8.2258 8.2258 8.9825 8.9825 9.4950 9.4950 10.0716 10.0716 10.1858 10.1858 10.4026 10.4026 10.4792 10.4792 10.6007 10.6007 10.7054 10.7054 10.9333 10.9333 10.9960 10.9960 11.2797 11.2797 11.6133 11.6133 16.2501 16.2501 17.1266 17.1266 19.1009 19.1009 20.1418 20.1418 20.2171 20.2171 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 0.0000 0.0000 the Fermi energy is 13.9851 ev ! total energy = -554.97142167 Ry Harris-Foulkes estimate = -554.97142167 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -148.44311011 Ry hartree contribution = 129.50425968 Ry xc contribution = -154.07567128 Ry ewald contribution = -381.95676583 Ry smearing contrib. (-TS) = -0.00013412 Ry convergence has been achieved in 8 iterations Writing output data file CuBi.save init_run : 1.23s CPU 1.32s WALL ( 1 calls) electrons : 29.56s CPU 30.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 0.92s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 24.28s CPU 24.80s WALL ( 9 calls) sum_band : 4.50s CPU 4.57s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.78s CPU 0.80s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 570 calls) cegterg : 23.38s CPU 23.78s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.15s WALL ( 270 calls) addusdens : 0.59s CPU 0.60s WALL ( 9 calls) Called by *egterg: h_psi : 14.34s CPU 14.67s WALL ( 1049 calls) s_psi : 1.03s CPU 1.08s WALL ( 1049 calls) g_psi : 0.02s CPU 0.03s WALL ( 749 calls) cdiaghg : 6.78s CPU 6.93s WALL ( 989 calls) cegterg:over : 0.77s CPU 0.71s WALL ( 749 calls) cegterg:upda : 0.50s CPU 0.49s WALL ( 749 calls) cegterg:last : 0.20s CPU 0.20s WALL ( 270 calls) cdiaghg:chol : 0.37s CPU 0.40s WALL ( 989 calls) cdiaghg:inve : 0.20s CPU 0.25s WALL ( 989 calls) cdiaghg:para : 0.40s CPU 0.44s WALL ( 1978 calls) Called by h_psi: h_psi:vloc : 12.04s CPU 12.33s WALL ( 1049 calls) h_psi:vnl : 2.29s CPU 2.31s WALL ( 1049 calls) add_vuspsi : 1.34s CPU 1.28s WALL ( 1049 calls) General routines calbec : 1.24s CPU 1.33s WALL ( 1319 calls) fft : 0.11s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 13.20s CPU 13.49s WALL ( 217328 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.34s CPU 5.26s WALL ( 217673 calls) PWSCF : 33.84s CPU 35.87s WALL This run was terminated on: 14:24:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=