Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:49:43 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 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 17 11 3 1708 987 149 Max 19 12 4 1733 1018 164 Sum 1237 847 253 123811 72397 11205 bravais-lattice index = 14 lattice parameter (alat) = 8.2127 a.u. unit-cell volume = 1718.2391 (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 = 263.0000 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)= 8.212749 celldm(2)= 1.000000 celldm(3)= 3.581684 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 3.581684 ) 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 0.279198 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Cu 11.00 63.54600 Cu( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -1.7908422 ) 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 ) ( 1.7908422 ) 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 ) ( -1.7908422 ) 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 ) ( -1.7908422 ) 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 ) ( 1.7908422 ) 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 ) ( 1.7908422 ) 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 ) ( 1.7908422 ) 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 ) ( -1.7908422 ) 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 ) ( 1.7908422 ) 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 ) ( 1.7908422 ) 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 ) ( -1.7908422 ) 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 ) ( -1.7908422 ) 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 0.0930661), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0930661), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0930661), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0930661), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0930661), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0930661), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0930661), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0930661), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0930661), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0930661), 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: 123811 G-vectors FFT dimensions: ( 45, 45, 160) Smooth grid: 72397 G-vectors FFT dimensions: ( 36, 36, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 262, 100) NL pseudopotentials 0.54 Mb ( 131, 272) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1715) G-vector shells 0.01 Mb ( 866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 262, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 83.96868, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 16.8 secs total energy = -771.12698708 Ry Harris-Foulkes estimate = -771.92226534 Ry estimated scf accuracy < 1.01731354 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.5 total cpu time spent up to now is 29.3 secs total energy = -766.47237137 Ry Harris-Foulkes estimate = -774.62068257 Ry estimated scf accuracy < 74.15895518 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.1 secs total energy = -771.64910467 Ry Harris-Foulkes estimate = -772.15531851 Ry estimated scf accuracy < 1.49566380 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.2 secs total energy = -771.83291012 Ry Harris-Foulkes estimate = -771.84466721 Ry estimated scf accuracy < 0.11024448 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.8 total cpu time spent up to now is 53.2 secs total energy = -771.83505508 Ry Harris-Foulkes estimate = -771.83760937 Ry estimated scf accuracy < 0.04654662 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 1.1 total cpu time spent up to now is 58.9 secs total energy = -771.83455345 Ry Harris-Foulkes estimate = -771.83600522 Ry estimated scf accuracy < 0.03305405 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 64.5 secs total energy = -771.83119719 Ry Harris-Foulkes estimate = -771.83498178 Ry estimated scf accuracy < 0.02368106 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.9 total cpu time spent up to now is 70.6 secs total energy = -771.83188178 Ry Harris-Foulkes estimate = -771.83249658 Ry estimated scf accuracy < 0.00388671 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 3.5 total cpu time spent up to now is 77.8 secs total energy = -771.83221775 Ry Harris-Foulkes estimate = -771.83226953 Ry estimated scf accuracy < 0.00060598 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 85.0 secs total energy = -771.83224125 Ry Harris-Foulkes estimate = -771.83227709 Ry estimated scf accuracy < 0.00036651 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 90.7 secs total energy = -771.83219681 Ry Harris-Foulkes estimate = -771.83225764 Ry estimated scf accuracy < 0.00025090 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 2.2 total cpu time spent up to now is 97.2 secs total energy = -771.83222600 Ry Harris-Foulkes estimate = -771.83222660 Ry estimated scf accuracy < 0.00000246 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 4.1 total cpu time spent up to now is 108.3 secs total energy = -771.83222873 Ry Harris-Foulkes estimate = -771.83222880 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-10, avg # of iterations = 1.1 total cpu time spent up to now is 113.9 secs total energy = -771.83222868 Ry Harris-Foulkes estimate = -771.83222875 Ry estimated scf accuracy < 0.00000029 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 1.1 total cpu time spent up to now is 119.7 secs total energy = -771.83222869 Ry Harris-Foulkes estimate = -771.83222870 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 3.1 total cpu time spent up to now is 128.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9069 PWs) bands (ev): -29.3021 -29.3021 -29.2991 -29.2991 -29.2957 -29.2957 -29.2927 -29.2927 -12.1013 -12.1013 -12.0791 -12.0791 -12.0669 -12.0669 -12.0468 -12.0468 -11.0092 -11.0092 -10.9704 -10.9704 -10.9298 -10.9298 -10.9061 -10.9061 -10.8993 -10.8993 -10.8933 -10.8933 -10.8867 -10.8867 -10.8865 -10.8865 0.8168 0.8168 0.9296 0.9296 3.2920 3.2920 3.3632 3.3632 3.4463 3.4463 3.4469 3.4469 3.4857 3.4857 3.4859 3.4859 3.5781 3.5781 3.5784 3.5784 3.6883 3.6883 3.6890 3.6890 3.7166 3.7166 3.7924 3.7924 3.7944 3.7944 3.7961 3.7961 3.7968 3.7968 4.2142 4.2142 4.2190 4.2190 4.2539 4.2539 4.2541 4.2541 4.3337 4.3337 4.3343 4.3343 4.6733 4.6733 5.4780 5.4780 7.2639 7.2639 7.5904 7.5904 8.4514 8.4514 8.4565 8.4565 8.5205 8.5205 8.5240 8.5240 8.6224 8.6224 9.6670 9.6670 9.6980 9.6980 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 0.0931 ( 9064 PWs) bands (ev): -29.3016 -29.3016 -29.3002 -29.3002 -29.2947 -29.2947 -29.2933 -29.2933 -12.0976 -12.0976 -12.0879 -12.0879 -12.0587 -12.0587 -12.0500 -12.0500 -11.0025 -11.0025 -10.9849 -10.9849 -10.9142 -10.9142 -10.9049 -10.9049 -10.9019 -10.9019 -10.8945 -10.8945 -10.8907 -10.8907 -10.8876 -10.8876 0.8435 0.8435 0.8998 0.8998 3.3005 3.3005 3.3306 3.3306 3.4466 3.4466 3.4469 3.4469 3.4858 3.4858 3.4860 3.4860 3.5781 3.5781 3.5781 3.5781 3.6885 3.6885 3.6889 3.6889 3.7928 3.7928 3.7939 3.7939 3.7962 3.7962 3.7964 3.7964 3.8981 3.8981 4.2085 4.2085 4.2199 4.2199 4.2540 4.2540 4.2541 4.2541 4.3303 4.3303 4.3338 4.3338 4.3342 4.3342 5.9345 5.9345 6.6727 6.6727 8.0544 8.0544 8.4635 8.4635 8.4686 8.4686 8.4732 8.4732 8.5032 8.5032 8.5070 8.5070 9.6710 9.6711 9.6989 9.6994 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 0.6438 0.6438 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 ( 9013 PWs) bands (ev): -29.3008 -29.3008 -29.2980 -29.2980 -29.2945 -29.2945 -29.2917 -29.2917 -12.1056 -12.1056 -12.0856 -12.0856 -12.0728 -12.0728 -12.0546 -12.0546 -11.0105 -11.0105 -10.9750 -10.9750 -10.9333 -10.9333 -10.9176 -10.9176 -10.9151 -10.9151 -10.9070 -10.9070 -10.8996 -10.8996 -10.8889 -10.8889 0.9881 0.9881 1.0871 1.0871 3.3341 3.3341 3.4044 3.4044 3.4390 3.4390 3.4397 3.4397 3.4449 3.4449 3.4482 3.4482 3.4858 3.4858 3.4868 3.4868 3.6154 3.6154 3.6190 3.6190 3.8173 3.8173 3.8884 3.8884 3.8953 3.8953 3.9381 3.9381 3.9409 3.9409 4.1469 4.1469 4.2255 4.2255 4.2259 4.2259 4.2769 4.2769 4.3117 4.3117 4.4152 4.4152 5.0159 5.0159 5.5514 5.5514 7.3080 7.3080 7.6329 7.6329 7.8252 7.8252 7.9006 7.9006 8.4058 8.4058 8.4957 8.4957 8.6939 8.6939 9.1181 9.1181 9.3204 9.3204 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 0.0931 ( 9026 PWs) bands (ev): -29.3003 -29.3003 -29.2990 -29.2990 -29.2935 -29.2935 -29.2922 -29.2922 -12.1022 -12.1022 -12.0933 -12.0933 -12.0655 -12.0655 -12.0576 -12.0576 -11.0041 -11.0041 -10.9878 -10.9878 -10.9242 -10.9242 -10.9180 -10.9180 -10.9120 -10.9120 -10.9047 -10.9047 -10.9007 -10.9007 -10.8955 -10.8955 1.0116 1.0116 1.0611 1.0611 3.3438 3.3438 3.3749 3.3749 3.4392 3.4392 3.4396 3.4396 3.4471 3.4471 3.4480 3.4480 3.4862 3.4862 3.4866 3.4866 3.6175 3.6175 3.6187 3.6187 3.8805 3.8805 3.8876 3.8876 3.9285 3.9285 3.9375 3.9375 3.9623 3.9623 4.1075 4.1075 4.2255 4.2255 4.2257 4.2257 4.2859 4.2859 4.3046 4.3046 4.4558 4.4558 4.6857 4.6857 6.0330 6.0330 6.7498 6.7498 7.8269 7.8269 7.8566 7.8566 8.1082 8.1082 8.4271 8.4271 8.4718 8.4718 8.5074 8.5074 9.1793 9.1793 9.2877 9.2877 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 0.0062 0.0062 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 ( 9031 PWs) bands (ev): -29.2977 -29.2977 -29.2955 -29.2955 -29.2915 -29.2915 -29.2893 -29.2893 -12.1164 -12.1164 -12.1015 -12.1015 -12.0877 -12.0877 -12.0742 -12.0742 -11.0150 -11.0150 -10.9907 -10.9907 -10.9609 -10.9609 -10.9546 -10.9546 -10.9353 -10.9353 -10.9284 -10.9284 -10.9216 -10.9216 -10.8945 -10.8945 1.4669 1.4669 1.5292 1.5292 3.2729 3.2729 3.2883 3.2883 3.3964 3.3964 3.3999 3.3999 3.4404 3.4404 3.4417 3.4417 3.4667 3.4667 3.4886 3.4886 3.5894 3.5894 3.5947 3.5947 3.9553 3.9553 3.9751 3.9751 4.0218 4.0218 4.0687 4.0687 4.1543 4.1543 4.1553 4.1553 4.1965 4.1965 4.2023 4.2023 4.3411 4.3411 4.3439 4.3439 4.8488 4.8488 5.7072 5.7072 5.7459 5.7459 6.5984 6.5984 6.7880 6.7880 7.4516 7.4516 7.8908 7.8908 8.1246 8.1246 8.1723 8.1723 8.2196 8.2196 8.5482 8.5482 8.7018 8.7018 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 0.9977 0.9977 0.0004 0.0004 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 0.0931 ( 9044 PWs) bands (ev): -29.2973 -29.2973 -29.2962 -29.2962 -29.2908 -29.2908 -29.2897 -29.2897 -12.1137 -12.1137 -12.1069 -12.1069 -12.0827 -12.0827 -12.0765 -12.0765 -11.0101 -11.0101 -10.9983 -10.9983 -10.9594 -10.9594 -10.9564 -10.9564 -10.9334 -10.9334 -10.9302 -10.9302 -10.9132 -10.9132 -10.9001 -10.9001 1.4820 1.4820 1.5132 1.5132 3.2763 3.2763 3.2840 3.2840 3.3973 3.3973 3.3991 3.3991 3.4407 3.4407 3.4412 3.4412 3.4712 3.4712 3.4819 3.4819 3.5903 3.5903 3.5928 3.5928 3.9637 3.9637 3.9725 3.9725 4.0347 4.0347 4.0586 4.0586 4.1545 4.1545 4.1551 4.1551 4.1981 4.1981 4.2010 4.2010 4.3419 4.3419 4.3434 4.3434 4.9544 4.9544 5.2626 5.2626 6.2479 6.2479 6.5558 6.5558 6.8242 6.8242 7.1001 7.1001 8.1211 8.1211 8.1390 8.1390 8.1604 8.1604 8.2598 8.2598 8.4694 8.4694 8.7136 8.7136 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 = 0.0000 0.4330-0.0000 ( 9062 PWs) bands (ev): -29.2945 -29.2945 -29.2931 -29.2931 -29.2884 -29.2884 -29.2870 -29.2870 -12.1273 -12.1273 -12.1182 -12.1182 -12.1034 -12.1034 -12.0952 -12.0952 -11.0235 -11.0235 -11.0133 -11.0133 -10.9951 -10.9951 -10.9934 -10.9934 -10.9559 -10.9559 -10.9448 -10.9448 -10.9217 -10.9217 -10.9009 -10.9009 2.1285 2.1285 2.1475 2.1475 3.1455 3.1455 3.1493 3.1493 3.3551 3.3551 3.3565 3.3565 3.4332 3.4332 3.4336 3.4336 3.4969 3.4969 3.5098 3.5098 3.6548 3.6548 3.6970 3.6970 3.9705 3.9705 3.9759 3.9759 4.0242 4.0242 4.0632 4.0632 4.0943 4.0943 4.0972 4.0972 4.3748 4.3748 4.3761 4.3761 4.4441 4.4441 4.4450 4.4450 5.3788 5.3788 5.4880 5.4880 5.6374 5.6374 6.5283 6.5283 6.5758 6.5758 7.3806 7.3806 7.6712 7.6712 7.7384 7.7384 7.7542 7.7542 7.8465 7.8465 8.0134 8.0134 8.2399 8.2399 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 0.9996 0.9996 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 0.0931 ( 9058 PWs) bands (ev): -29.2942 -29.2942 -29.2935 -29.2935 -29.2880 -29.2880 -29.2873 -29.2873 -12.1255 -12.1255 -12.1212 -12.1212 -12.1006 -12.1006 -12.0967 -12.0967 -11.0209 -11.0209 -11.0157 -11.0157 -10.9953 -10.9953 -10.9944 -10.9944 -10.9536 -10.9536 -10.9485 -10.9485 -10.9151 -10.9151 -10.9051 -10.9051 2.1332 2.1332 2.1427 2.1427 3.1465 3.1465 3.1483 3.1483 3.3555 3.3555 3.3562 3.3562 3.4333 3.4333 3.4335 3.4335 3.4996 3.4996 3.5059 3.5059 3.6662 3.6662 3.6873 3.6873 3.9716 3.9716 3.9742 3.9742 4.0333 4.0333 4.0529 4.0529 4.0945 4.0945 4.0958 4.0958 4.3751 4.3751 4.3757 4.3757 4.4443 4.4443 4.4447 4.4447 5.3897 5.3897 5.4302 5.4302 5.8034 5.8034 6.1347 6.1347 6.9897 6.9897 7.3146 7.3146 7.6607 7.6607 7.6898 7.6898 7.7212 7.7212 7.7303 7.7303 8.1827 8.1827 8.3055 8.3055 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 ( 9060 PWs) bands (ev): -29.2931 -29.2931 -29.2921 -29.2921 -29.2871 -29.2871 -29.2861 -29.2861 -12.1315 -12.1315 -12.1257 -12.1257 -12.1097 -12.1097 -12.1047 -12.1047 -11.0283 -11.0283 -11.0241 -11.0241 -11.0099 -11.0099 -11.0096 -11.0096 -10.9614 -10.9614 -10.9502 -10.9502 -10.9201 -10.9201 -10.9042 -10.9042 2.5587 2.5587 2.5601 2.5601 3.0647 3.0647 3.0679 3.0679 3.3457 3.3457 3.3469 3.3469 3.4286 3.4286 3.4296 3.4296 3.5024 3.5024 3.5124 3.5124 3.7699 3.7699 3.8264 3.8264 3.8398 3.8398 3.8409 3.8409 3.9763 3.9763 4.0015 4.0015 4.1018 4.1018 4.1094 4.1094 4.3899 4.3899 4.3900 4.3900 4.5527 4.5527 4.5528 4.5528 4.9932 4.9932 4.9942 4.9942 6.4290 6.4290 6.5522 6.5522 6.9213 6.9213 7.1841 7.1841 7.4265 7.4265 7.4657 7.4657 7.5595 7.5595 7.6902 7.6902 8.0430 8.0430 8.0949 8.0949 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 = 0.0000-0.5774 0.0931 ( 9052 PWs) bands (ev): -29.2929 -29.2929 -29.2924 -29.2924 -29.2868 -29.2868 -29.2863 -29.2863 -12.1302 -12.1302 -12.1274 -12.1274 -12.1081 -12.1081 -12.1057 -12.1057 -11.0268 -11.0268 -11.0246 -11.0246 -11.0105 -11.0105 -11.0104 -11.0104 -10.9590 -10.9590 -10.9536 -10.9536 -10.9154 -10.9154 -10.9076 -10.9076 2.5591 2.5591 2.5597 2.5597 3.0655 3.0655 3.0671 3.0671 3.3460 3.3460 3.3466 3.3466 3.4290 3.4290 3.4295 3.4295 3.5044 3.5044 3.5094 3.5094 3.7881 3.7881 3.8187 3.8187 3.8361 3.8361 3.8386 3.8386 3.9808 3.9808 3.9933 3.9933 4.1028 4.1028 4.1063 4.1063 4.3899 4.3899 4.3899 4.3899 4.5528 4.5528 4.5528 4.5528 4.9933 4.9933 4.9938 4.9938 6.4843 6.4843 6.5484 6.5484 6.9078 6.9078 6.9980 6.9980 7.4861 7.4861 7.5331 7.5331 7.6558 7.6558 7.7408 7.7408 8.0078 8.0078 8.0621 8.0621 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2165-0.0000 ( 9019 PWs) bands (ev): -29.2986 -29.2986 -29.2962 -29.2962 -29.2924 -29.2924 -29.2900 -29.2900 -12.1132 -12.1132 -12.0968 -12.0968 -12.0832 -12.0832 -12.0683 -12.0683 -11.0130 -11.0130 -10.9848 -10.9848 -10.9498 -10.9498 -10.9426 -10.9426 -10.9283 -10.9283 -10.9261 -10.9261 -10.9186 -10.9186 -10.8936 -10.8936 1.3135 1.3135 1.3874 1.3874 3.3023 3.3023 3.3253 3.3253 3.4014 3.4014 3.4112 3.4112 3.4386 3.4386 3.4449 3.4449 3.4565 3.4565 3.4831 3.4831 3.5956 3.5956 3.5969 3.5969 3.9235 3.9235 3.9792 3.9792 4.0043 4.0043 4.0542 4.0542 4.1086 4.1086 4.1315 4.1315 4.1836 4.1836 4.1852 4.1852 4.3310 4.3310 4.3366 4.3366 4.6881 4.6881 5.5190 5.5190 5.6883 5.6883 7.0085 7.0085 7.0397 7.0397 7.4097 7.4097 7.7743 7.7743 8.1169 8.1169 8.1783 8.1783 8.5029 8.5029 8.6662 8.6662 8.8998 8.8998 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 = 0.1250 0.2165 0.0931 ( 9037 PWs) bands (ev): -29.2982 -29.2982 -29.2971 -29.2971 -29.2916 -29.2916 -29.2905 -29.2905 -12.1103 -12.1103 -12.1028 -12.1028 -12.0775 -12.0775 -12.0708 -12.0708 -11.0075 -11.0075 -10.9941 -10.9941 -10.9479 -10.9479 -10.9445 -10.9445 -10.9263 -10.9263 -10.9236 -10.9236 -10.9132 -10.9132 -10.8996 -10.8996 1.3314 1.3314 1.3683 1.3683 3.3071 3.3071 3.3186 3.3186 3.4038 3.4038 3.4087 3.4087 3.4410 3.4410 3.4440 3.4440 3.4601 3.4601 3.4728 3.4728 3.5958 3.5958 3.5965 3.5965 3.9523 3.9523 3.9751 3.9751 4.0148 4.0148 4.0430 4.0430 4.1128 4.1128 4.1244 4.1244 4.1840 4.1840 4.1848 4.1848 4.3327 4.3327 4.3355 4.3355 4.7859 4.7859 5.0952 5.0952 6.2326 6.2326 6.8931 6.8931 7.0183 7.0183 7.0415 7.0415 8.1258 8.1258 8.1602 8.1602 8.1687 8.1687 8.4883 8.4883 8.6027 8.6027 8.8891 8.8891 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 = 0.1250 0.3608-0.0000 ( 9061 PWs) bands (ev): -29.2955 -29.2955 -29.2938 -29.2938 -29.2894 -29.2894 -29.2876 -29.2876 -12.1240 -12.1240 -12.1130 -12.1130 -12.0985 -12.0985 -12.0885 -12.0885 -11.0178 -11.0178 -11.0032 -11.0032 -10.9811 -10.9811 -10.9797 -10.9797 -10.9539 -10.9539 -10.9449 -10.9449 -10.9254 -10.9254 -10.9017 -10.9017 1.8915 1.8915 1.9253 1.9253 3.1691 3.1691 3.1816 3.1816 3.3495 3.3495 3.3539 3.3539 3.4117 3.4117 3.4217 3.4217 3.5325 3.5325 3.5400 3.5400 3.6427 3.6427 3.6661 3.6661 3.9684 3.9684 3.9886 3.9886 4.0870 4.0870 4.0897 4.0897 4.1115 4.1115 4.1265 4.1265 4.3544 4.3544 4.3552 4.3552 4.3848 4.3848 4.3857 4.3857 5.3326 5.3326 5.7419 5.7419 5.9650 5.9650 6.2315 6.2315 6.3140 6.3140 7.4536 7.4536 7.6174 7.6174 7.6999 7.6999 7.7789 7.7789 7.9470 7.9470 8.0722 8.0722 8.4347 8.4347 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 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 = 0.1250 0.3608 0.0931 ( 9041 PWs) bands (ev): -29.2951 -29.2951 -29.2943 -29.2943 -29.2888 -29.2888 -29.2880 -29.2880 -12.1219 -12.1219 -12.1167 -12.1167 -12.0950 -12.0950 -12.0903 -12.0903 -11.0143 -11.0143 -11.0069 -11.0069 -10.9818 -10.9818 -10.9808 -10.9808 -10.9519 -10.9519 -10.9476 -10.9476 -10.9180 -10.9180 -10.9065 -10.9065 1.8998 1.8998 1.9168 1.9168 3.1720 3.1720 3.1782 3.1782 3.3508 3.3508 3.3530 3.3530 3.4141 3.4141 3.4191 3.4191 3.5345 3.5345 3.5384 3.5384 3.6479 3.6479 3.6596 3.6596 3.9737 3.9737 3.9838 3.9838 4.0881 4.0881 4.0895 4.0895 4.1146 4.1146 4.1221 4.1221 4.3546 4.3546 4.3550 4.3550 4.3850 4.3850 4.3854 4.3854 5.4193 5.4193 5.6240 5.6240 5.9775 5.9775 6.0379 6.0379 6.6937 6.6937 7.1585 7.1585 7.6190 7.6190 7.6633 7.6633 7.8415 7.8415 7.9526 7.9526 8.2486 8.2486 8.4740 8.4740 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 0.2784 0.2784 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 ( 9066 PWs) bands (ev): -29.2931 -29.2931 -29.2921 -29.2921 -29.2871 -29.2871 -29.2861 -29.2861 -12.1312 -12.1312 -12.1253 -12.1253 -12.1092 -12.1092 -12.1039 -12.1039 -11.0237 -11.0237 -11.0187 -11.0187 -11.0057 -11.0057 -11.0048 -11.0048 -10.9678 -10.9678 -10.9573 -10.9573 -10.9244 -10.9244 -10.9088 -10.9088 2.5063 2.5063 2.5123 2.5123 3.0747 3.0747 3.0768 3.0768 3.2856 3.2856 3.2915 3.2915 3.3920 3.3920 3.3984 3.3984 3.5598 3.5598 3.5625 3.5625 3.7682 3.7682 3.7897 3.7897 3.9159 3.9159 3.9201 3.9201 4.0169 4.0169 4.0262 4.0262 4.1763 4.1763 4.2107 4.2107 4.4078 4.4078 4.4097 4.4097 4.5405 4.5405 4.5422 4.5422 5.0870 5.0870 5.1098 5.1098 6.1788 6.1788 6.5372 6.5372 6.9009 6.9009 6.9952 6.9952 7.1740 7.1740 7.2867 7.2867 7.6917 7.6917 7.7452 7.7452 8.0246 8.0246 8.0678 8.0678 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 0.5052 0.0931 ( 9055 PWs) bands (ev): -29.2929 -29.2929 -29.2924 -29.2924 -29.2868 -29.2868 -29.2863 -29.2863 -12.1299 -12.1299 -12.1270 -12.1270 -12.1075 -12.1075 -12.1049 -12.1049 -11.0220 -11.0220 -11.0190 -11.0190 -11.0068 -11.0068 -11.0059 -11.0059 -10.9653 -10.9653 -10.9601 -10.9601 -10.9199 -10.9199 -10.9122 -10.9122 2.5078 2.5078 2.5108 2.5108 3.0753 3.0753 3.0764 3.0764 3.2871 3.2871 3.2901 3.2901 3.3936 3.3936 3.3968 3.3968 3.5602 3.5602 3.5619 3.5619 3.7741 3.7741 3.7849 3.7849 3.9170 3.9170 3.9193 3.9193 4.0194 4.0194 4.0241 4.0241 4.1835 4.1836 4.2007 4.2007 4.4082 4.4082 4.4092 4.4092 4.5409 4.5409 4.5417 4.5417 5.0918 5.0918 5.1031 5.1031 6.2514 6.2514 6.4215 6.4215 6.9389 6.9389 6.9919 6.9919 7.2233 7.2233 7.2757 7.2757 7.6747 7.6747 7.7363 7.7363 8.0307 8.0307 8.0929 8.0929 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 0.4330-0.0000 ( 9095 PWs) bands (ev): -29.2931 -29.2931 -29.2921 -29.2921 -29.2871 -29.2871 -29.2861 -29.2861 -12.1309 -12.1309 -12.1248 -12.1248 -12.1086 -12.1086 -12.1031 -12.1031 -11.0182 -11.0182 -11.0119 -11.0119 -11.0018 -11.0018 -10.9975 -10.9975 -10.9754 -10.9754 -10.9670 -10.9670 -10.9290 -10.9290 -10.9138 -10.9138 2.4611 2.4611 2.4683 2.4683 3.0639 3.0639 3.0720 3.0720 3.2737 3.2737 3.2756 3.2756 3.3696 3.3696 3.3805 3.3805 3.6077 3.6077 3.6114 3.6114 3.7625 3.7625 3.7760 3.7760 3.9184 3.9184 3.9213 3.9213 4.0198 4.0198 4.0230 4.0230 4.2981 4.2981 4.3074 4.3074 4.4326 4.4326 4.4354 4.4354 4.5542 4.5542 4.5554 4.5554 5.3279 5.3279 5.3339 5.3339 5.9661 5.9661 6.0657 6.0657 6.5705 6.5705 7.0371 7.0371 7.2733 7.2733 7.3482 7.3482 7.6240 7.6240 7.8520 7.8520 7.9687 7.9687 7.9957 7.9957 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 0.9997 0.9997 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 0.0931 ( 9073 PWs) bands (ev): -29.2929 -29.2929 -29.2924 -29.2924 -29.2868 -29.2868 -29.2863 -29.2863 -12.1296 -12.1296 -12.1266 -12.1266 -12.1069 -12.1069 -12.1042 -12.1042 -11.0161 -11.0161 -11.0119 -11.0119 -11.0025 -11.0025 -11.0005 -11.0005 -10.9734 -10.9734 -10.9683 -10.9683 -10.9249 -10.9249 -10.9171 -10.9171 2.4629 2.4629 2.4665 2.4665 3.0659 3.0659 3.0700 3.0700 3.2741 3.2741 3.2752 3.2752 3.3723 3.3723 3.3778 3.3778 3.6084 3.6084 3.6108 3.6108 3.7658 3.7658 3.7728 3.7728 3.9188 3.9188 3.9210 3.9210 4.0204 4.0204 4.0227 4.0227 4.3002 4.3002 4.3049 4.3049 4.4333 4.4333 4.4347 4.4347 4.5545 4.5545 4.5551 4.5551 5.3294 5.3294 5.3324 5.3324 5.9821 5.9821 6.0291 6.0291 6.6763 6.6763 6.8968 6.8968 7.3208 7.3208 7.3758 7.3758 7.6790 7.6790 7.7091 7.7091 7.9743 7.9743 8.0741 8.0741 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 0.5812 0.5812 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 ( 9087 PWs) bands (ev): -29.2920 -29.2920 -29.2916 -29.2916 -29.2860 -29.2860 -29.2856 -29.2856 -12.1329 -12.1329 -12.1305 -12.1305 -12.1120 -12.1120 -12.1098 -12.1098 -11.0209 -11.0209 -11.0114 -11.0114 -11.0083 -11.0083 -11.0028 -11.0028 -10.9865 -10.9865 -10.9790 -10.9790 -10.9288 -10.9288 -10.9213 -10.9213 2.8429 2.8429 2.8439 2.8439 3.0190 3.0190 3.0193 3.0193 3.1537 3.1537 3.1569 3.1569 3.3577 3.3577 3.3617 3.3617 3.6479 3.6479 3.6503 3.6503 3.8471 3.8471 3.8479 3.8479 3.8699 3.8699 3.8749 3.8749 3.9712 3.9712 3.9747 3.9747 4.4358 4.4358 4.4359 4.4359 4.5549 4.5549 4.5588 4.5588 4.6476 4.6476 4.6507 4.6507 4.8987 4.8987 4.8992 4.8992 5.9817 5.9817 6.0840 6.0840 6.8010 6.8010 6.8641 6.8641 7.1887 7.1887 7.2470 7.2470 7.6630 7.6630 7.7013 7.7013 7.8142 7.8142 8.2892 8.2892 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 = 0.2500 0.5774 0.0931 ( 9071 PWs) bands (ev): -29.2919 -29.2919 -29.2917 -29.2917 -29.2859 -29.2859 -29.2857 -29.2857 -12.1323 -12.1323 -12.1311 -12.1311 -12.1114 -12.1114 -12.1103 -12.1103 -11.0181 -11.0181 -11.0113 -11.0113 -11.0093 -11.0093 -11.0072 -11.0072 -10.9843 -10.9843 -10.9787 -10.9787 -10.9272 -10.9272 -10.9230 -10.9230 2.8431 2.8431 2.8436 2.8436 3.0191 3.0191 3.0194 3.0194 3.1545 3.1545 3.1561 3.1561 3.3587 3.3587 3.3607 3.3607 3.6480 3.6480 3.6503 3.6503 3.8472 3.8472 3.8480 3.8480 3.8702 3.8702 3.8748 3.8748 3.9714 3.9714 3.9746 3.9746 4.4359 4.4359 4.4359 4.4359 4.5558 4.5558 4.5578 4.5578 4.6481 4.6481 4.6498 4.6498 4.8989 4.8989 4.8991 4.8991 5.9977 5.9977 6.0466 6.0466 6.8559 6.8559 6.9368 6.9368 7.1187 7.1187 7.2409 7.2409 7.5762 7.5762 7.6719 7.6719 7.8955 7.8955 8.2036 8.2036 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 6.6808 ev ! total energy = -771.83222870 Ry Harris-Foulkes estimate = -771.83222870 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -523.23004346 Ry hartree contribution = 326.57413499 Ry xc contribution = -251.48079542 Ry ewald contribution = -323.69527164 Ry smearing contrib. (-TS) = -0.00025316 Ry convergence has been achieved in 16 iterations Writing output data file SrCu.save init_run : 3.02s CPU 3.37s WALL ( 1 calls) electrons : 119.96s CPU 123.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.71s CPU 2.75s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 102.18s CPU 103.37s WALL ( 16 calls) sum_band : 15.76s CPU 16.03s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.10s WALL ( 17 calls) newd : 1.85s CPU 1.86s WALL ( 17 calls) mix_rho : 0.07s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 660 calls) cegterg : 98.74s CPU 99.82s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.98s CPU 2.96s WALL ( 320 calls) addusdens : 0.78s CPU 0.78s WALL ( 16 calls) Called by *egterg: h_psi : 59.30s CPU 60.24s WALL ( 1163 calls) s_psi : 6.84s CPU 6.82s WALL ( 1163 calls) g_psi : 0.06s CPU 0.08s WALL ( 823 calls) cdiaghg : 25.49s CPU 25.60s WALL ( 1143 calls) cegterg:over : 3.87s CPU 3.85s WALL ( 823 calls) cegterg:upda : 2.30s CPU 2.30s WALL ( 823 calls) cegterg:last : 1.06s CPU 1.04s WALL ( 325 calls) cdiaghg:chol : 0.97s CPU 1.01s WALL ( 1143 calls) cdiaghg:inve : 0.62s CPU 0.69s WALL ( 1143 calls) cdiaghg:para : 1.68s CPU 1.61s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 49.03s CPU 50.00s WALL ( 1163 calls) h_psi:vnl : 10.12s CPU 10.13s WALL ( 1163 calls) add_vuspsi : 5.39s CPU 5.39s WALL ( 1163 calls) General routines calbec : 6.54s CPU 6.61s WALL ( 1483 calls) fft : 0.28s CPU 0.26s WALL ( 511 calls) ffts : 0.03s CPU 0.04s WALL ( 132 calls) fftw : 56.30s CPU 57.46s WALL ( 387156 calls) interpolate : 0.10s CPU 0.11s WALL ( 132 calls) Parallel routines fft_scatter : 40.44s CPU 41.10s WALL ( 387799 calls) PWSCF : 2m 9.75s CPU 2m15.59s WALL This run was terminated on: 16:51:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=