Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:15: 4 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 12 3 1638 1108 161 Max 17 13 4 1661 1141 182 Sum 1177 925 253 118303 81061 12335 bravais-lattice index = 14 lattice parameter (alat) = 8.5019 a.u. unit-cell volume = 1922.2616 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 8.501877 celldm(2)= 1.000000 celldm(3)= 3.611914 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 3.611914 ) 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 0.276862 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 Ba 10.00 137.32700 Ba( 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 ) ( -1.8059569 ) 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 ) ( 1.8059569 ) 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 ) ( -1.8059569 ) 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 ) ( -1.8059569 ) 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 ) ( 1.8059569 ) 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 ) ( 1.8059569 ) 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 ) ( 1.8059569 ) 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 ) ( -1.8059569 ) 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 ) ( 1.8059569 ) 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 ) ( 1.8059569 ) 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 ) ( -1.8059569 ) 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 ) ( -1.8059569 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0922872), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0922872), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0922872), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0922872), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0922872), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0922872), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0922872), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0922872), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0922872), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0922872), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 118303 G-vectors FFT dimensions: ( 45, 45, 160) Smooth grid: 81061 G-vectors FFT dimensions: ( 40, 40, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 302, 100) NL pseudopotentials 0.64 Mb ( 151, 276) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1640) G-vector shells 0.01 Mb ( 784) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 302, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.93092, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 44.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 14.3 secs total energy = -741.51396576 Ry Harris-Foulkes estimate = -742.23865889 Ry estimated scf accuracy < 0.93264065 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.5 total cpu time spent up to now is 26.1 secs total energy = -736.88704813 Ry Harris-Foulkes estimate = -744.88642485 Ry estimated scf accuracy < 79.35216309 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.0 total cpu time spent up to now is 36.5 secs total energy = -741.95540749 Ry Harris-Foulkes estimate = -742.49063121 Ry estimated scf accuracy < 1.57907402 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.3 total cpu time spent up to now is 44.2 secs total energy = -742.15563313 Ry Harris-Foulkes estimate = -742.16650649 Ry estimated scf accuracy < 0.12296882 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 1.8 total cpu time spent up to now is 50.1 secs total energy = -742.15613539 Ry Harris-Foulkes estimate = -742.16019007 Ry estimated scf accuracy < 0.06190869 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 1.2 total cpu time spent up to now is 55.6 secs total energy = -742.15532173 Ry Harris-Foulkes estimate = -742.15736009 Ry estimated scf accuracy < 0.03628818 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 61.0 secs total energy = -742.15491858 Ry Harris-Foulkes estimate = -742.15592045 Ry estimated scf accuracy < 0.02193515 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 66.4 secs total energy = -742.15294708 Ry Harris-Foulkes estimate = -742.15523446 Ry estimated scf accuracy < 0.01442668 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.4 total cpu time spent up to now is 72.5 secs total energy = -742.15374177 Ry Harris-Foulkes estimate = -742.15388606 Ry estimated scf accuracy < 0.00123136 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 4.8 total cpu time spent up to now is 81.5 secs total energy = -742.15399571 Ry Harris-Foulkes estimate = -742.15399343 Ry estimated scf accuracy < 0.00015502 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 1.3 total cpu time spent up to now is 87.0 secs total energy = -742.15395840 Ry Harris-Foulkes estimate = -742.15400160 Ry estimated scf accuracy < 0.00021257 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 2.0 total cpu time spent up to now is 93.0 secs total energy = -742.15397464 Ry Harris-Foulkes estimate = -742.15397567 Ry estimated scf accuracy < 0.00000394 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.9 total cpu time spent up to now is 102.6 secs total energy = -742.15397665 Ry Harris-Foulkes estimate = -742.15397721 Ry estimated scf accuracy < 0.00000264 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 1.6 total cpu time spent up to now is 108.4 secs total energy = -742.15397676 Ry Harris-Foulkes estimate = -742.15397682 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 3.4 total cpu time spent up to now is 117.0 secs total energy = -742.15397682 Ry Harris-Foulkes estimate = -742.15397684 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 122.4 secs total energy = -742.15397682 Ry Harris-Foulkes estimate = -742.15397683 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.9 total cpu time spent up to now is 128.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10081 PWs) bands (ev): -21.1306 -21.1306 -21.1206 -21.1206 -21.1130 -21.1130 -21.1029 -21.1029 -7.7734 -7.7734 -7.7198 -7.7198 -7.6957 -7.6957 -7.6475 -7.6475 -5.8987 -5.8987 -5.7977 -5.7977 -5.7089 -5.7089 -5.6006 -5.6006 -5.5869 -5.5869 -5.5829 -5.5829 -5.5682 -5.5682 -5.5503 -5.5503 2.1427 2.1427 2.3049 2.3049 4.1189 4.1189 4.1409 4.1409 4.1881 4.1881 4.1890 4.1890 4.2373 4.2373 4.2379 4.2379 4.3383 4.3383 4.3384 4.3384 4.4421 4.4421 4.4443 4.4443 4.5492 4.5492 4.5533 4.5533 4.5587 4.5587 4.5590 4.5590 4.8914 4.8914 4.8951 4.8951 4.9061 4.9061 4.9065 4.9065 4.9852 4.9852 5.0120 5.0120 5.0141 5.0141 5.7263 5.7263 6.6750 6.6750 7.8547 7.8547 8.0511 8.0511 8.4999 8.4999 8.5518 8.5518 8.5645 8.5645 8.5703 8.5703 8.6204 8.6204 9.6072 9.6072 9.6949 9.6949 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0923 ( 10134 PWs) bands (ev): -21.1289 -21.1289 -21.1244 -21.1244 -21.1091 -21.1091 -21.1046 -21.1046 -7.7646 -7.7646 -7.7415 -7.7415 -7.6752 -7.6752 -7.6549 -7.6549 -5.8821 -5.8821 -5.8374 -5.8374 -5.6640 -5.6640 -5.6087 -5.6087 -5.5975 -5.5975 -5.5896 -5.5896 -5.5614 -5.5614 -5.5534 -5.5534 2.1808 2.1808 2.2617 2.2617 4.1222 4.1222 4.1328 4.1328 4.1881 4.1881 4.1886 4.1886 4.2373 4.2373 4.2376 4.2376 4.3382 4.3382 4.3383 4.3383 4.4425 4.4425 4.4436 4.4436 4.5503 4.5503 4.5523 4.5523 4.5587 4.5587 4.5587 4.5587 4.8918 4.8918 4.8933 4.8933 4.9062 4.9062 4.9064 4.9064 5.0124 5.0124 5.0136 5.0136 5.1312 5.1312 5.4760 5.4760 6.9849 6.9849 7.5007 7.5007 8.2665 8.2665 8.4738 8.4738 8.5174 8.5174 8.5528 8.5528 8.5689 8.5689 8.6033 8.6033 9.6187 9.6187 9.6969 9.6969 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 10116 PWs) bands (ev): -21.1263 -21.1263 -21.1169 -21.1169 -21.1089 -21.1089 -21.0995 -21.0995 -7.7816 -7.7816 -7.7340 -7.7340 -7.7084 -7.7084 -7.6657 -7.6657 -5.9021 -5.9021 -5.8103 -5.8103 -5.7166 -5.7166 -5.6359 -5.6359 -5.6338 -5.6338 -5.6095 -5.6095 -5.5881 -5.5881 -5.5852 -5.5852 2.3030 2.3030 2.4301 2.4301 4.1635 4.1635 4.1930 4.1930 4.1955 4.1955 4.1960 4.1960 4.2147 4.2147 4.2166 4.2166 4.2606 4.2606 4.2614 4.2614 4.3814 4.3814 4.3824 4.3824 4.6325 4.6325 4.6442 4.6442 4.6735 4.6735 4.6771 4.6771 4.8106 4.8106 4.8675 4.8675 4.8781 4.8781 4.8794 4.8794 4.9801 4.9801 4.9961 4.9961 5.3771 5.3771 6.0405 6.0405 6.6694 6.6694 7.8278 7.8278 8.0022 8.0022 8.0339 8.0339 8.1047 8.1047 8.5486 8.5486 8.6591 8.6591 8.6653 8.6653 9.1249 9.1249 9.2974 9.2974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0923 ( 10113 PWs) bands (ev): -21.1247 -21.1247 -21.1205 -21.1205 -21.1054 -21.1054 -21.1011 -21.1011 -7.7736 -7.7736 -7.7528 -7.7528 -7.6908 -7.6908 -7.6725 -7.6725 -5.8865 -5.8865 -5.8450 -5.8450 -5.6809 -5.6809 -5.6455 -5.6455 -5.6288 -5.6288 -5.6096 -5.6096 -5.5948 -5.5948 -5.5903 -5.5903 2.3334 2.3334 2.3969 2.3969 4.1693 4.1693 4.1841 4.1841 4.1957 4.1957 4.1962 4.1962 4.2145 4.2145 4.2149 4.2149 4.2608 4.2608 4.2612 4.2612 4.3817 4.3817 4.3822 4.3822 4.6335 4.6335 4.6384 4.6384 4.6748 4.6748 4.6764 4.6764 4.8345 4.8345 4.8603 4.8603 4.8784 4.8784 4.8790 4.8790 4.9854 4.9854 4.9933 4.9933 5.4848 5.4848 5.7821 5.7821 6.9988 6.9988 7.5033 7.5033 8.0019 8.0019 8.0320 8.0320 8.3016 8.3016 8.5321 8.5321 8.5744 8.5744 8.6296 8.6296 9.1906 9.1906 9.2924 9.2924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10136 PWs) bands (ev): -21.1158 -21.1158 -21.1083 -21.1083 -21.0989 -21.0989 -21.0914 -21.0914 -7.8029 -7.8029 -7.7689 -7.7689 -7.7421 -7.7421 -7.7116 -7.7116 -5.9130 -5.9130 -5.8513 -5.8513 -5.7714 -5.7714 -5.7472 -5.7472 -5.6870 -5.6870 -5.6755 -5.6755 -5.6591 -5.6591 -5.6013 -5.6013 2.7078 2.7078 2.7556 2.7556 4.0970 4.0970 4.1114 4.1114 4.1876 4.1876 4.1904 4.1904 4.2139 4.2139 4.2153 4.2153 4.2798 4.2798 4.2899 4.2899 4.3694 4.3694 4.3721 4.3721 4.7206 4.7206 4.7471 4.7471 4.7982 4.7982 4.8046 4.8046 4.8217 4.8217 4.8284 4.8284 4.9001 4.9001 4.9044 4.9044 5.0119 5.0119 5.0135 5.0135 6.0458 6.0458 6.4559 6.4559 6.7342 6.7342 6.9366 6.9366 7.4176 7.4176 7.9157 7.9157 8.2157 8.2157 8.3929 8.3929 8.4569 8.4569 8.4686 8.4686 8.6629 8.6629 8.7647 8.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0923 ( 10112 PWs) bands (ev): -21.1144 -21.1144 -21.1110 -21.1110 -21.0963 -21.0963 -21.0928 -21.0928 -7.7969 -7.7969 -7.7816 -7.7816 -7.7303 -7.7303 -7.7167 -7.7167 -5.9010 -5.9010 -5.8714 -5.8714 -5.7635 -5.7635 -5.7524 -5.7524 -5.6818 -5.6818 -5.6751 -5.6751 -5.6454 -5.6454 -5.6153 -5.6153 2.7197 2.7197 2.7436 2.7436 4.1005 4.1005 4.1077 4.1077 4.1884 4.1884 4.1898 4.1898 4.2143 4.2143 4.2150 4.2150 4.2822 4.2822 4.2873 4.2873 4.3701 4.3701 4.3715 4.3715 4.7261 4.7261 4.7394 4.7394 4.7988 4.7988 4.8014 4.8014 4.8247 4.8247 4.8276 4.8276 4.9014 4.9014 4.9035 4.9035 5.0124 5.0124 5.0132 5.0132 6.1189 6.1189 6.3029 6.3029 6.8445 6.8445 6.9217 6.9217 7.5037 7.5037 7.7344 7.7344 8.3206 8.3206 8.4114 8.4114 8.4368 8.4368 8.4516 8.4516 8.6243 8.6243 8.8548 8.8548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 10146 PWs) bands (ev): -21.1049 -21.1049 -21.1000 -21.1000 -21.0885 -21.0885 -21.0835 -21.0835 -7.8254 -7.8254 -7.8053 -7.8053 -7.7790 -7.7790 -7.7612 -7.7612 -5.9317 -5.9317 -5.9066 -5.9066 -5.8583 -5.8583 -5.8534 -5.8534 -5.7408 -5.7408 -5.7107 -5.7107 -5.6744 -5.6744 -5.6180 -5.6180 3.1545 3.1545 3.1889 3.1889 3.9693 3.9693 3.9745 3.9745 4.1601 4.1601 4.1620 4.1620 4.2225 4.2225 4.2246 4.2246 4.3106 4.3106 4.3288 4.3288 4.4636 4.4636 4.4788 4.4788 4.6895 4.6895 4.6934 4.6934 4.7776 4.7776 4.7962 4.7962 4.8591 4.8591 4.9387 4.9387 5.0302 5.0302 5.0347 5.0347 5.1101 5.1101 5.1123 5.1123 5.8785 5.8785 6.0544 6.0544 6.7219 6.7219 7.1283 7.1283 7.4920 7.4920 7.7233 7.7233 7.9730 7.9730 8.1431 8.1431 8.3035 8.3035 8.4725 8.4725 8.5072 8.5072 8.5750 8.5750 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330 0.0923 ( 10152 PWs) bands (ev): -21.1039 -21.1039 -21.1016 -21.1016 -21.0869 -21.0869 -21.0845 -21.0845 -7.8216 -7.8216 -7.8121 -7.8121 -7.7728 -7.7728 -7.7645 -7.7645 -5.9254 -5.9254 -5.9127 -5.9127 -5.8584 -5.8584 -5.8557 -5.8557 -5.7351 -5.7351 -5.7217 -5.7217 -5.6557 -5.6557 -5.6292 -5.6292 3.1631 3.1631 3.1803 3.1803 3.9706 3.9706 3.9732 3.9732 4.1605 4.1605 4.1615 4.1615 4.2231 4.2231 4.2241 4.2241 4.3142 4.3142 4.3231 4.3231 4.4687 4.4687 4.4761 4.4761 4.6903 4.6903 4.6923 4.6923 4.7854 4.7854 4.7939 4.7939 4.8764 4.8764 4.9174 4.9174 5.0308 5.0308 5.0330 5.0330 5.1104 5.1104 5.1115 5.1115 5.9088 5.9088 5.9924 5.9924 6.8301 6.8301 7.0231 7.0231 7.5640 7.5640 7.6731 7.6731 8.0113 8.0113 8.0959 8.0959 8.3790 8.3790 8.4751 8.4751 8.5248 8.5248 8.5697 8.5697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10154 PWs) bands (ev): -21.1001 -21.1001 -21.0969 -21.0969 -21.0839 -21.0839 -21.0806 -21.0806 -7.8340 -7.8340 -7.8217 -7.8217 -7.7942 -7.7942 -7.7839 -7.7839 -5.9414 -5.9414 -5.9306 -5.9306 -5.8984 -5.8984 -5.8969 -5.8969 -5.7552 -5.7552 -5.7249 -5.7249 -5.6709 -5.6709 -5.6267 -5.6267 3.4273 3.4273 3.4443 3.4443 3.8547 3.8547 3.8598 3.8598 4.1522 4.1522 4.1534 4.1534 4.2233 4.2233 4.2273 4.2273 4.3299 4.3299 4.3401 4.3401 4.5404 4.5404 4.5538 4.5538 4.6231 4.6231 4.6237 4.6237 4.7694 4.7694 4.7738 4.7738 4.9665 4.9665 5.0403 5.0403 5.0405 5.0405 5.0597 5.0597 5.2009 5.2009 5.2050 5.2050 5.5797 5.5797 5.5928 5.5928 7.0283 7.0283 7.0338 7.0338 7.6721 7.6721 7.7094 7.7094 7.7830 7.7830 7.9908 7.9908 8.2101 8.2101 8.2969 8.2969 8.5455 8.5455 8.7543 8.7543 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0923 ( 10156 PWs) bands (ev): -21.0994 -21.0994 -21.0978 -21.0978 -21.0829 -21.0829 -21.0813 -21.0813 -7.8314 -7.8314 -7.8254 -7.8254 -7.7910 -7.7910 -7.7860 -7.7860 -5.9378 -5.9378 -5.9322 -5.9322 -5.8997 -5.8997 -5.8990 -5.8990 -5.7489 -5.7489 -5.7346 -5.7346 -5.6571 -5.6571 -5.6359 -5.6359 3.4318 3.4318 3.4404 3.4404 3.8560 3.8560 3.8585 3.8585 4.1526 4.1526 4.1532 4.1532 4.2243 4.2243 4.2263 4.2263 4.3322 4.3322 4.3373 4.3373 4.5446 4.5446 4.5512 4.5512 4.6232 4.6232 4.6235 4.6235 4.7704 4.7704 4.7729 4.7729 4.9875 4.9875 5.0337 5.0337 5.0405 5.0405 5.0410 5.0410 5.2016 5.2016 5.2035 5.2035 5.5808 5.5808 5.5875 5.5875 7.0430 7.0430 7.0463 7.0463 7.6565 7.6565 7.6776 7.6776 7.8288 7.8288 7.9317 7.9317 8.2935 8.2935 8.3563 8.3563 8.5604 8.5604 8.6430 8.6430 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 10109 PWs) bands (ev): -21.1189 -21.1189 -21.1108 -21.1108 -21.1019 -21.1019 -21.0937 -21.0937 -7.7964 -7.7964 -7.7585 -7.7585 -7.7317 -7.7317 -7.6977 -7.6977 -5.9080 -5.9080 -5.8360 -5.8360 -5.7455 -5.7455 -5.7127 -5.7127 -5.6758 -5.6758 -5.6652 -5.6652 -5.6437 -5.6437 -5.6001 -5.6001 2.5861 2.5861 2.6551 2.6551 4.1294 4.1294 4.1531 4.1531 4.1787 4.1787 4.1859 4.1859 4.2192 4.2192 4.2203 4.2203 4.2567 4.2567 4.2742 4.2742 4.3654 4.3654 4.3663 4.3663 4.7199 4.7199 4.7434 4.7434 4.7719 4.7719 4.7842 4.7842 4.8329 4.8329 4.8457 4.8457 4.8499 4.8499 4.8596 4.8596 5.0053 5.0053 5.0066 5.0066 5.8528 5.8528 6.5408 6.5408 6.6487 6.6487 7.2826 7.2826 7.3148 7.3148 7.9637 7.9637 7.9869 7.9869 8.5244 8.5244 8.5738 8.5738 8.6614 8.6614 8.7149 8.7149 8.9054 8.9054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7435 0.7435 0.2138 0.2138 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 = 0.1250 0.2165 0.0923 ( 10123 PWs) bands (ev): -21.1175 -21.1175 -21.1137 -21.1137 -21.0989 -21.0989 -21.0952 -21.0952 -7.7898 -7.7898 -7.7729 -7.7729 -7.7183 -7.7183 -7.7033 -7.7033 -5.8947 -5.8947 -5.8608 -5.8608 -5.7330 -5.7330 -5.7188 -5.7188 -5.6649 -5.6649 -5.6592 -5.6592 -5.6411 -5.6411 -5.6146 -5.6146 2.6031 2.6031 2.6376 2.6376 4.1347 4.1347 4.1463 4.1463 4.1813 4.1813 4.1846 4.1846 4.2195 4.2195 4.2201 4.2201 4.2602 4.2602 4.2688 4.2688 4.3656 4.3656 4.3662 4.3662 4.7230 4.7230 4.7334 4.7334 4.7777 4.7777 4.7826 4.7826 4.8381 4.8381 4.8441 4.8441 4.8518 4.8518 4.8569 4.8569 5.0056 5.0056 5.0063 5.0063 5.9487 5.9487 6.2105 6.2105 7.0500 7.0500 7.2919 7.2919 7.3065 7.3065 7.5309 7.5309 8.3068 8.3068 8.5005 8.5005 8.5679 8.5679 8.6739 8.6739 8.6923 8.6923 8.9215 8.9215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5926 0.5926 0.3334 0.3334 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 = 0.1250 0.3608-0.0000 ( 10121 PWs) bands (ev): -21.1082 -21.1082 -21.1024 -21.1024 -21.0916 -21.0916 -21.0858 -21.0858 -7.8184 -7.8184 -7.7938 -7.7938 -7.7670 -7.7670 -7.7450 -7.7450 -5.9180 -5.9180 -5.8819 -5.8819 -5.8198 -5.8198 -5.8153 -5.8153 -5.7370 -5.7370 -5.7128 -5.7128 -5.6857 -5.6857 -5.6227 -5.6227 3.0196 3.0196 3.0342 3.0342 4.0269 4.0269 4.0396 4.0396 4.1399 4.1399 4.1409 4.1409 4.2074 4.2074 4.2180 4.2180 4.3287 4.3287 4.3302 4.3302 4.4414 4.4414 4.4498 4.4498 4.7156 4.7156 4.7212 4.7212 4.7937 4.7937 4.7961 4.7961 4.8630 4.8630 4.9073 4.9073 5.0225 5.0225 5.0237 5.0237 5.0543 5.0543 5.0580 5.0580 6.2524 6.2524 6.4222 6.4222 6.5594 6.5594 6.8927 6.8927 7.2354 7.2354 7.8977 7.8977 7.9050 7.9050 8.1741 8.1741 8.2723 8.2723 8.3354 8.3354 8.4447 8.4447 8.7360 8.7360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 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 = 0.1250 0.3608 0.0923 ( 10135 PWs) bands (ev): -21.1071 -21.1071 -21.1043 -21.1043 -21.0897 -21.0897 -21.0869 -21.0869 -7.8138 -7.8138 -7.8024 -7.8024 -7.7590 -7.7590 -7.7489 -7.7489 -5.9096 -5.9096 -5.8912 -5.8912 -5.8212 -5.8212 -5.8178 -5.8178 -5.7321 -5.7321 -5.7207 -5.7207 -5.6653 -5.6653 -5.6353 -5.6353 3.0233 3.0233 3.0306 3.0306 4.0301 4.0301 4.0364 4.0364 4.1401 4.1401 4.1406 4.1406 4.2101 4.2101 4.2154 4.2154 4.3287 4.3287 4.3299 4.3299 4.4437 4.4437 4.4480 4.4480 4.7167 4.7167 4.7196 4.7196 4.7944 4.7944 4.7960 4.7960 4.8739 4.8739 4.8962 4.8962 5.0228 5.0228 5.0233 5.0233 5.0549 5.0549 5.0567 5.0567 6.2769 6.2769 6.3492 6.3492 6.6566 6.6566 6.8020 6.8020 7.3641 7.3641 7.6153 7.6153 8.1177 8.1177 8.1579 8.1579 8.2988 8.2988 8.3781 8.3781 8.5154 8.5154 8.6705 8.6705 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 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 = 0.1250 0.5052-0.0000 ( 10124 PWs) bands (ev): -21.1002 -21.1002 -21.0969 -21.0969 -21.0839 -21.0839 -21.0806 -21.0806 -7.8332 -7.8332 -7.8203 -7.8203 -7.7925 -7.7925 -7.7813 -7.7813 -5.9297 -5.9297 -5.9178 -5.9178 -5.8858 -5.8858 -5.8827 -5.8827 -5.7740 -5.7740 -5.7454 -5.7454 -5.6857 -5.6857 -5.6420 -5.6420 3.4072 3.4072 3.4322 3.4322 3.9067 3.9067 3.9112 3.9112 4.1008 4.1008 4.1081 4.1081 4.2084 4.2084 4.2147 4.2147 4.3592 4.3592 4.3636 4.3636 4.5474 4.5474 4.5507 4.5507 4.6436 4.6436 4.6454 4.6454 4.7560 4.7560 4.7603 4.7603 5.0235 5.0235 5.0402 5.0402 5.0720 5.0720 5.1007 5.1007 5.1956 5.1956 5.2052 5.2052 5.6591 5.6591 5.7225 5.7225 7.0780 7.0780 7.1287 7.1287 7.2821 7.2821 7.5555 7.5555 7.7642 7.7642 8.0353 8.0353 8.1520 8.1520 8.5292 8.5292 8.5644 8.5644 8.6795 8.6795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7501 0.7501 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 = 0.1250 0.5052 0.0923 ( 10128 PWs) bands (ev): -21.0994 -21.0994 -21.0978 -21.0978 -21.0829 -21.0829 -21.0813 -21.0813 -7.8306 -7.8306 -7.8243 -7.8243 -7.7889 -7.7889 -7.7835 -7.7835 -5.9257 -5.9257 -5.9184 -5.9184 -5.8885 -5.8885 -5.8855 -5.8855 -5.7677 -5.7677 -5.7534 -5.7534 -5.6727 -5.6727 -5.6512 -5.6512 3.4135 3.4135 3.4260 3.4260 3.9078 3.9078 3.9100 3.9100 4.1026 4.1026 4.1063 4.1063 4.2099 4.2099 4.2131 4.2131 4.3600 4.3600 4.3624 4.3624 4.5482 4.5482 4.5500 4.5500 4.6440 4.6440 4.6451 4.6451 4.7571 4.7571 4.7594 4.7594 5.0298 5.0298 5.0378 5.0378 5.0782 5.0782 5.0931 5.0931 5.1970 5.1970 5.2018 5.2018 5.6727 5.6727 5.7044 5.7044 7.0723 7.0723 7.1041 7.1041 7.3384 7.3384 7.4661 7.4661 7.8810 7.8810 8.0050 8.0050 8.2633 8.2633 8.4756 8.4756 8.5646 8.5646 8.6157 8.6157 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0457 0.0457 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 = 0.2500 0.4330-0.0000 ( 10115 PWs) bands (ev): -21.1002 -21.1002 -21.0968 -21.0968 -21.0839 -21.0839 -21.0806 -21.0806 -7.8324 -7.8324 -7.8190 -7.8190 -7.7907 -7.7907 -7.7787 -7.7787 -5.9159 -5.9159 -5.9003 -5.9003 -5.8738 -5.8738 -5.8602 -5.8602 -5.7968 -5.7968 -5.7733 -5.7733 -5.7018 -5.7018 -5.6589 -5.6589 3.4016 3.4016 3.4129 3.4129 3.9598 3.9598 3.9680 3.9680 4.0576 4.0576 4.0598 4.0598 4.1917 4.1917 4.2066 4.2066 4.3870 4.3870 4.3899 4.3899 4.5453 4.5453 4.5472 4.5472 4.6558 4.6558 4.6579 4.6579 4.7440 4.7440 4.7462 4.7462 5.0357 5.0357 5.0382 5.0382 5.1152 5.1152 5.1157 5.1157 5.2133 5.2133 5.2189 5.2189 5.8813 5.8813 5.8955 5.8955 6.5450 6.5450 7.1727 7.1727 7.4645 7.4645 7.7583 7.7583 7.9162 7.9162 7.9912 7.9912 8.0311 8.0311 8.1634 8.1634 8.2724 8.2724 8.6668 8.6668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0923 ( 10120 PWs) bands (ev): -21.0995 -21.0995 -21.0978 -21.0978 -21.0829 -21.0829 -21.0813 -21.0813 -7.8297 -7.8297 -7.8232 -7.8232 -7.7869 -7.7869 -7.7811 -7.7811 -5.9108 -5.9108 -5.9004 -5.9004 -5.8752 -5.8752 -5.8683 -5.8683 -5.7911 -5.7911 -5.7771 -5.7771 -5.6900 -5.6900 -5.6680 -5.6680 3.4044 3.4044 3.4101 3.4101 3.9618 3.9618 3.9659 3.9659 4.0581 4.0581 4.0593 4.0593 4.1954 4.1954 4.2028 4.2028 4.3875 4.3875 4.3895 4.3895 4.5455 4.5455 4.5470 4.5470 4.6559 4.6559 4.6578 4.6578 4.7441 4.7441 4.7461 4.7461 5.0364 5.0364 5.0376 5.0376 5.1155 5.1155 5.1159 5.1159 5.2145 5.2145 5.2173 5.2173 5.8847 5.8847 5.8918 5.8918 6.6388 6.6388 6.9005 6.9005 7.6857 7.6857 7.7990 7.7990 7.8555 7.8555 7.9383 7.9383 8.1705 8.1705 8.1965 8.1965 8.3117 8.3117 8.4784 8.4784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 10133 PWs) bands (ev): -21.0964 -21.0964 -21.0950 -21.0950 -21.0802 -21.0802 -21.0789 -21.0789 -7.8363 -7.8363 -7.8310 -7.8310 -7.7987 -7.7987 -7.7942 -7.7942 -5.9231 -5.9231 -5.8975 -5.8975 -5.8881 -5.8881 -5.8748 -5.8748 -5.8273 -5.8273 -5.8061 -5.8061 -5.7029 -5.7029 -5.6806 -5.6806 3.6703 3.6703 3.6788 3.6788 3.8860 3.8860 3.8867 3.8867 3.9854 3.9854 3.9867 3.9867 4.1953 4.1953 4.2008 4.2008 4.4184 4.4184 4.4223 4.4223 4.5969 4.5969 4.5992 4.5992 4.6134 4.6134 4.6164 4.6164 4.7136 4.7136 4.7169 4.7169 5.0793 5.0793 5.0795 5.0795 5.2256 5.2256 5.2294 5.2294 5.3515 5.3515 5.3762 5.3762 5.5027 5.5027 5.5073 5.5073 6.8062 6.8062 7.0153 7.0153 7.5201 7.5201 7.6366 7.6366 7.7908 7.7908 7.9122 7.9122 8.2048 8.2048 8.3975 8.3975 8.5169 8.5169 8.5480 8.5480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.5774 0.0923 ( 10125 PWs) bands (ev): -21.0961 -21.0961 -21.0954 -21.0954 -21.0799 -21.0799 -21.0792 -21.0792 -7.8351 -7.8351 -7.8324 -7.8324 -7.7975 -7.7975 -7.7951 -7.7951 -5.9156 -5.9156 -5.8988 -5.8988 -5.8901 -5.8901 -5.8859 -5.8859 -5.8208 -5.8208 -5.8052 -5.8052 -5.6984 -5.6984 -5.6856 -5.6856 3.6725 3.6725 3.6768 3.6768 3.8862 3.8862 3.8865 3.8865 3.9857 3.9857 3.9863 3.9863 4.1967 4.1967 4.1995 4.1995 4.4189 4.4189 4.4217 4.4217 4.5970 4.5970 4.5990 4.5990 4.6135 4.6135 4.6164 4.6164 4.7138 4.7138 4.7167 4.7167 5.0794 5.0794 5.0795 5.0795 5.2274 5.2274 5.2294 5.2294 5.3572 5.3572 5.3696 5.3696 5.5039 5.5039 5.5063 5.5063 6.8441 6.8441 6.9457 6.9457 7.5359 7.5359 7.5853 7.5853 7.9349 7.9349 8.0046 8.0046 8.0952 8.0952 8.2989 8.2989 8.4533 8.4533 8.5035 8.5035 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 7.2970 ev ! total energy = -742.15397682 Ry Harris-Foulkes estimate = -742.15397682 Ry estimated scf accuracy < 9.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -485.02130393 Ry hartree contribution = 312.94976566 Ry xc contribution = -259.25752039 Ry ewald contribution = -310.82455117 Ry smearing contrib. (-TS) = -0.00036699 Ry convergence has been achieved in 17 iterations Writing output data file BaCu.save init_run : 2.45s CPU 2.66s WALL ( 1 calls) electrons : 121.52s CPU 123.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.16s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 102.23s CPU 103.62s WALL ( 17 calls) sum_band : 16.89s CPU 17.17s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.10s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.09s WALL ( 18 calls) newd : 2.16s CPU 2.18s WALL ( 18 calls) mix_rho : 0.07s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 700 calls) cegterg : 98.00s CPU 99.09s WALL ( 340 calls) Called by sum_band: sum_band:bec : 3.35s CPU 3.29s WALL ( 340 calls) addusdens : 0.82s CPU 0.82s WALL ( 17 calls) Called by *egterg: h_psi : 61.14s CPU 62.02s WALL ( 1247 calls) s_psi : 5.31s CPU 5.24s WALL ( 1247 calls) g_psi : 0.10s CPU 0.09s WALL ( 887 calls) cdiaghg : 22.80s CPU 22.80s WALL ( 1227 calls) cegterg:over : 4.19s CPU 4.20s WALL ( 887 calls) cegterg:upda : 2.50s CPU 2.61s WALL ( 887 calls) cegterg:last : 1.14s CPU 1.18s WALL ( 346 calls) cdiaghg:chol : 0.99s CPU 1.06s WALL ( 1227 calls) cdiaghg:inve : 0.74s CPU 0.71s WALL ( 1227 calls) cdiaghg:para : 1.47s CPU 1.47s WALL ( 2454 calls) Called by h_psi: h_psi:vloc : 49.61s CPU 50.48s WALL ( 1247 calls) h_psi:vnl : 11.35s CPU 11.39s WALL ( 1247 calls) add_vuspsi : 6.27s CPU 6.15s WALL ( 1247 calls) General routines calbec : 7.12s CPU 7.33s WALL ( 1587 calls) fft : 0.26s CPU 0.26s WALL ( 542 calls) ffts : 0.05s CPU 0.07s WALL ( 140 calls) fftw : 56.98s CPU 58.13s WALL ( 411776 calls) interpolate : 0.11s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 36.72s CPU 37.58s WALL ( 412458 calls) PWSCF : 2m10.08s CPU 2m14.98s WALL This run was terminated on: 23:17:19 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=