Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 11 3 1519 719 115 Max 20 12 4 1541 742 138 Sum 685 421 121 55019 26325 4431 bravais-lattice index = 14 lattice parameter (alat) = 5.5407 a.u. unit-cell volume = 551.1397 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 5.540677 celldm(2)= 1.000000 celldm(3)= 3.741473 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 3.741473 ) 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 0.267274 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) C 4.00 12.01070 C( 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 ) ( -1.8707367 ) 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 ) ( 1.8707367 ) 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 ) ( -1.8707367 ) 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 ) ( -1.8707367 ) 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 ) ( 1.8707367 ) 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 ) ( 1.8707367 ) 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 ) ( 1.8707367 ) 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 ) ( -1.8707367 ) 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 ) ( 1.8707367 ) 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 ) ( 1.8707367 ) 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 ) ( -1.8707367 ) 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 ) ( -1.8707367 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0890915), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0890915), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0890915), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0890915), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0890915), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0890915), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0890915), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0890915), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0890915), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0890915), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0890915), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0890915), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 55019 G-vectors FFT dimensions: ( 32, 32, 120) Smooth grid: 26325 G-vectors FFT dimensions: ( 25, 25, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 198, 86) NL pseudopotentials 0.29 Mb ( 99, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1521) G-vector shells 0.01 Mb ( 682) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 198, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 71.99625, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.5 secs total energy = -606.78356092 Ry Harris-Foulkes estimate = -608.33626609 Ry estimated scf accuracy < 1.99630976 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 4.4 total cpu time spent up to now is 12.3 secs total energy = -606.83128088 Ry Harris-Foulkes estimate = -609.31548757 Ry estimated scf accuracy < 6.44920612 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.8 secs total energy = -607.90134685 Ry Harris-Foulkes estimate = -607.91067902 Ry estimated scf accuracy < 0.02289231 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 3.4 total cpu time spent up to now is 21.5 secs total energy = -607.90345760 Ry Harris-Foulkes estimate = -607.90883341 Ry estimated scf accuracy < 0.01440770 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 2.9 total cpu time spent up to now is 25.5 secs total energy = -607.90559997 Ry Harris-Foulkes estimate = -607.90659742 Ry estimated scf accuracy < 0.00317083 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-06, avg # of iterations = 3.6 total cpu time spent up to now is 29.8 secs total energy = -607.90602876 Ry Harris-Foulkes estimate = -607.90609165 Ry estimated scf accuracy < 0.00011584 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 3.8 total cpu time spent up to now is 34.5 secs total energy = -607.90606060 Ry Harris-Foulkes estimate = -607.90606408 Ry estimated scf accuracy < 0.00001051 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.2 total cpu time spent up to now is 38.6 secs total energy = -607.90606165 Ry Harris-Foulkes estimate = -607.90606200 Ry estimated scf accuracy < 0.00000116 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.2 total cpu time spent up to now is 42.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3299 PWs) bands (ev): -41.1822 -41.1822 -41.1570 -41.1570 -41.1231 -41.1231 -41.0980 -41.0980 -16.9355 -16.9355 -16.8203 -16.8203 -16.7562 -16.7562 -16.6628 -16.6628 -14.6290 -14.6290 -14.4703 -14.4703 -14.3436 -14.3436 -14.1441 -14.1441 -14.1267 -14.1267 -14.1103 -14.1103 -14.0714 -14.0714 -14.0547 -14.0547 6.4601 6.4601 7.6304 7.6304 7.9018 7.9018 9.8242 9.8242 12.5107 12.5107 14.5225 14.5225 15.1738 15.1738 15.6330 15.6330 15.6864 15.6864 16.5005 16.5005 16.6980 16.6980 16.7652 16.7652 16.8017 16.8017 16.8662 16.8662 18.8034 18.8034 18.9862 18.9862 19.3320 19.3320 19.3587 19.3587 19.6332 19.6332 20.1838 20.1838 20.1936 20.1936 20.3782 20.3782 20.8614 20.8614 20.8988 20.8988 21.0206 21.0206 21.1275 21.1275 21.2357 21.2357 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 0.0657 0.0657 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 0.0891 ( 3334 PWs) bands (ev): -41.1778 -41.1778 -41.1659 -41.1659 -41.1148 -41.1148 -41.1031 -41.1031 -16.9157 -16.9157 -16.8648 -16.8648 -16.7174 -16.7174 -16.6774 -16.6774 -14.6040 -14.6040 -14.5349 -14.5349 -14.2690 -14.2690 -14.1795 -14.1795 -14.1234 -14.1234 -14.1155 -14.1155 -14.0663 -14.0663 -14.0581 -14.0581 6.6179 6.6179 7.0666 7.0666 8.6054 8.6054 9.4128 9.4128 12.9531 12.9531 13.8349 13.8349 15.7334 15.7334 15.7603 15.7603 15.8146 15.8146 16.1373 16.1373 16.1949 16.1949 16.2896 16.2896 17.5475 17.5475 17.6343 17.6343 18.3794 18.3794 18.5144 18.5144 19.4545 19.4545 19.4827 19.4827 19.7480 19.7480 19.8474 19.8474 19.8719 19.8719 20.0964 20.0964 20.7507 20.7507 20.7644 20.7644 21.0853 21.0853 21.0897 21.0897 21.9777 21.9777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3299 PWs) bands (ev): -41.1689 -41.1689 -41.1452 -41.1452 -41.1108 -41.1108 -41.0866 -41.0866 -16.9487 -16.9487 -16.8437 -16.8437 -16.7812 -16.7812 -16.6961 -16.6961 -14.6441 -14.6441 -14.4920 -14.4920 -14.3572 -14.3572 -14.1951 -14.1951 -14.1866 -14.1866 -14.1452 -14.1452 -14.1281 -14.1281 -14.1140 -14.1140 6.7570 6.7570 7.8151 7.8151 8.0820 8.0820 9.6287 9.6287 12.8968 12.8968 14.5128 14.5128 15.0232 15.0232 15.6223 15.6223 15.8075 15.8075 16.3803 16.3803 16.5062 16.5062 16.6442 16.6442 16.8395 16.8395 16.9209 16.9209 17.5933 17.5933 18.3463 18.3463 18.7046 18.7046 19.2397 19.2397 19.4739 19.4739 19.8509 19.8509 20.1572 20.1572 20.6239 20.6239 20.8147 20.8147 20.9928 20.9928 21.5099 21.5099 21.6434 21.6434 21.7127 21.7127 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 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 0.1283 0.0891 ( 3284 PWs) bands (ev): -41.1643 -41.1643 -41.1531 -41.1531 -41.1025 -41.1025 -41.0910 -41.0910 -16.9303 -16.9303 -16.8836 -16.8836 -16.7463 -16.7463 -16.7095 -16.7095 -14.6194 -14.6194 -14.5522 -14.5522 -14.2897 -14.2897 -14.2158 -14.2158 -14.1807 -14.1807 -14.1608 -14.1608 -14.1256 -14.1256 -14.1176 -14.1176 6.9030 6.9030 7.3146 7.3146 8.6821 8.6821 9.3329 9.3329 13.2019 13.2019 13.8880 13.8880 15.6543 15.6543 15.7459 15.7459 15.9301 15.9301 16.0752 16.0752 16.2943 16.2943 16.3748 16.3748 16.8330 16.8330 17.2290 17.2290 17.6295 17.6295 18.3665 18.3665 18.6685 18.6685 19.1059 19.1059 19.3694 19.3694 19.7278 19.7278 20.2433 20.2433 20.6407 20.6407 20.9426 20.9426 21.1291 21.1291 21.3092 21.3092 21.3568 21.3568 22.2368 22.2368 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 0.9993 0.9993 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 0.2566-0.0000 ( 3275 PWs) bands (ev): -41.1354 -41.1354 -41.1152 -41.1152 -41.0783 -41.0783 -41.0578 -41.0578 -16.9884 -16.9884 -16.9090 -16.9090 -16.8508 -16.8508 -16.7869 -16.7869 -14.6876 -14.6876 -14.5634 -14.5634 -14.4418 -14.4418 -14.3750 -14.3750 -14.2793 -14.2793 -14.2642 -14.2642 -14.2352 -14.2352 -14.1569 -14.1569 7.5458 7.5458 8.2549 8.2549 8.4728 8.4728 9.2358 9.2358 13.7279 13.7279 14.2766 14.2766 14.6718 14.6718 15.4821 15.4821 15.7328 15.7328 15.7914 15.7914 15.9428 15.9428 16.4496 16.4496 16.9180 16.9180 16.9322 16.9322 16.9502 16.9502 17.3591 17.3591 18.4121 18.4121 18.5449 18.5449 19.2247 19.2247 20.2169 20.2169 20.3640 20.3640 20.6033 20.6033 20.7159 20.7159 21.1916 21.1916 21.8341 21.8341 22.5128 22.5128 22.6621 22.6621 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 0.9999 0.9999 0.1662 0.1662 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 0.2566 0.0891 ( 3295 PWs) bands (ev): -41.1317 -41.1317 -41.1219 -41.1219 -41.0718 -41.0718 -41.0621 -41.0621 -16.9742 -16.9742 -16.9381 -16.9381 -16.8256 -16.8256 -16.7974 -16.7974 -14.6658 -14.6658 -14.6086 -14.6086 -14.4125 -14.4125 -14.3845 -14.3845 -14.2677 -14.2677 -14.2612 -14.2612 -14.2234 -14.2234 -14.1802 -14.1802 7.6522 7.6522 7.9413 7.9413 8.7983 8.7983 9.1143 9.1143 13.8185 13.8185 14.0622 14.0622 14.9405 14.9405 15.3860 15.3860 15.6653 15.6653 15.8093 15.8093 16.0608 16.0608 16.4047 16.4047 16.5105 16.5105 16.7213 16.7213 17.5821 17.5821 17.6362 17.6362 18.1323 18.1323 18.1744 18.1744 19.7555 19.7555 20.1595 20.1595 20.1655 20.1655 20.4248 20.4248 21.0095 21.0095 21.4635 21.4635 21.5291 21.5291 22.0569 22.0569 22.8401 22.8401 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3293 PWs) bands (ev): -41.0969 -41.0969 -41.0822 -41.0822 -41.0406 -41.0406 -41.0258 -41.0258 -17.0443 -17.0443 -16.9956 -16.9956 -16.9401 -16.9401 -16.9017 -16.9017 -14.7519 -14.7519 -14.6792 -14.6792 -14.5970 -14.5970 -14.5665 -14.5665 -14.3789 -14.3789 -14.3348 -14.3348 -14.2795 -14.2795 -14.1756 -14.1756 8.1912 8.1912 8.6917 8.6917 8.8302 8.8302 9.3355 9.3355 13.6419 13.6419 13.9009 13.9009 14.2918 14.2918 14.7074 14.7074 15.2562 15.2562 15.4011 15.4011 15.6426 15.6426 16.3385 16.3385 16.8378 16.8378 16.8547 16.8547 17.1098 17.1098 17.2258 17.2258 18.0995 18.0995 18.8670 18.8670 18.9203 18.9203 20.4113 20.4113 21.2039 21.2039 21.2729 21.2729 21.5606 21.5606 21.9629 21.9629 22.0247 22.0247 22.9554 22.9554 23.0414 23.0414 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 0.0061 0.0061 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 0.3849 0.0891 ( 3301 PWs) bands (ev): -41.0938 -41.0938 -41.0867 -41.0867 -41.0362 -41.0362 -41.0291 -41.0291 -17.0350 -17.0350 -17.0121 -17.0121 -16.9263 -16.9263 -16.9085 -16.9085 -14.7370 -14.7370 -14.7018 -14.7018 -14.5866 -14.5866 -14.5725 -14.5725 -14.3716 -14.3716 -14.3526 -14.3526 -14.2451 -14.2451 -14.1963 -14.1963 8.2667 8.2667 8.4706 8.4706 9.0526 9.0526 9.2590 9.2590 13.6330 13.6330 13.7924 13.7924 14.4472 14.4472 14.8793 14.8793 15.0366 15.0366 15.3484 15.3484 15.7837 15.7837 16.1965 16.1965 16.5510 16.5510 16.9314 16.9314 17.3654 17.3654 17.6514 17.6514 17.7525 17.7525 18.4914 18.4914 19.3803 19.3803 20.0823 20.0823 21.2845 21.2845 21.3925 21.3925 21.5450 21.5450 21.8306 21.8306 22.1970 22.1970 22.6434 22.6434 23.1675 23.1682 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 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 0.5132-0.0000 ( 3300 PWs) bands (ev): -41.0706 -41.0706 -41.0614 -41.0614 -41.0150 -41.0150 -41.0057 -41.0057 -17.0849 -17.0849 -17.0615 -17.0615 -17.0018 -17.0018 -16.9853 -16.9853 -14.7990 -14.7990 -14.7734 -14.7734 -14.6959 -14.6959 -14.6855 -14.6855 -14.4251 -14.4251 -14.3709 -14.3709 -14.2727 -14.2727 -14.1900 -14.1900 8.0590 8.0590 8.9269 8.9269 9.1211 9.1211 10.3286 10.3286 12.6834 12.6834 13.4384 13.4384 13.9602 13.9602 14.2222 14.2222 15.2474 15.2474 15.2623 15.2623 15.3548 15.3548 16.3060 16.3060 16.6859 16.6859 16.7505 16.7505 16.9393 16.9393 17.8186 17.8186 18.1585 18.1585 18.7816 18.7816 19.5404 19.5404 20.2447 20.2447 21.4408 21.4408 22.3633 22.3633 22.6175 22.6175 22.7999 22.7999 22.8044 22.8044 23.0443 23.0443 23.1364 23.1364 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 0.9992 0.9992 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 0.5132 0.0891 ( 3289 PWs) bands (ev): -41.0684 -41.0684 -41.0638 -41.0638 -41.0123 -41.0123 -41.0077 -41.0077 -17.0798 -17.0798 -17.0683 -17.0683 -16.9967 -16.9967 -16.9887 -16.9887 -14.7925 -14.7925 -14.7796 -14.7796 -14.6940 -14.6940 -14.6888 -14.6888 -14.4149 -14.4149 -14.3896 -14.3896 -14.2462 -14.2462 -14.2067 -14.2067 8.1754 8.1754 8.5077 8.5077 9.6214 9.6214 10.1247 10.1247 12.7488 12.7488 13.0810 13.0810 14.2278 14.2278 14.6997 14.6997 14.8127 14.8127 15.2124 15.2124 15.5116 15.5116 15.9740 15.9740 16.4737 16.4737 16.7769 16.7769 17.6955 17.6955 17.8531 17.8531 17.9912 17.9912 18.8109 18.8109 19.1998 19.1998 19.8916 19.8916 22.1086 22.1086 22.3775 22.3775 22.5772 22.5772 22.7394 22.7394 23.0207 23.0207 23.1895 23.1895 23.2447 23.2447 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 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 = 0.1111 0.1925-0.0000 ( 3271 PWs) bands (ev): -41.1454 -41.1454 -41.1242 -41.1242 -41.0882 -41.0882 -41.0663 -41.0663 -16.9751 -16.9751 -16.8880 -16.8880 -16.8284 -16.8284 -16.7580 -16.7580 -14.6716 -14.6716 -14.5366 -14.5366 -14.4023 -14.4023 -14.3187 -14.3187 -14.2647 -14.2647 -14.2312 -14.2312 -14.2070 -14.2070 -14.1565 -14.1565 7.3073 7.3073 8.1287 8.1287 8.3772 8.3772 9.3227 9.3227 13.5851 13.5851 14.4248 14.4248 14.6874 14.6874 15.5397 15.5397 15.7560 15.7560 16.2602 16.2602 16.3058 16.3058 16.3181 16.3181 16.4425 16.4425 16.9589 16.9589 16.9887 16.9887 17.6626 17.6626 18.1298 18.1298 19.3511 19.3511 19.6468 19.6468 19.6541 19.6541 20.0363 20.0363 20.0921 20.0921 21.2846 21.2846 21.3143 21.3143 21.3794 21.3794 22.0239 22.0239 22.6087 22.6087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0891 ( 3281 PWs) bands (ev): -41.1414 -41.1414 -41.1313 -41.1313 -41.0811 -41.0811 -41.0706 -41.0706 -16.9597 -16.9597 -16.9204 -16.9204 -16.8003 -16.8003 -16.7694 -16.7694 -14.6485 -14.6485 -14.5872 -14.5872 -14.3629 -14.3629 -14.3289 -14.3289 -14.2466 -14.2466 -14.2276 -14.2276 -14.2078 -14.2078 -14.1794 -14.1794 7.4277 7.4277 7.7590 7.7590 8.7759 8.7759 9.1692 9.1692 13.6974 13.6974 14.0226 14.0226 15.2084 15.2084 15.6509 15.6509 15.7818 15.7818 15.8372 15.8372 16.2553 16.2553 16.3402 16.3402 16.4887 16.4887 16.6971 16.6971 17.2886 17.2886 17.5822 17.5822 18.3548 18.3548 18.9053 18.9053 19.5016 19.5016 19.7946 19.7946 20.2674 20.2674 20.3265 20.3265 21.1272 21.1272 21.2050 21.2050 21.7071 21.7071 22.0547 22.0547 22.7450 22.7450 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 0.9959 0.9959 0.7583 0.7583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3289 PWs) bands (ev): -41.1096 -41.1096 -41.0929 -41.0929 -41.0532 -41.0532 -41.0361 -41.0361 -17.0233 -17.0233 -16.9637 -16.9637 -16.9076 -16.9076 -16.8600 -16.8600 -14.7176 -14.7176 -14.6249 -14.6249 -14.5314 -14.5314 -14.4977 -14.4977 -14.3613 -14.3613 -14.3341 -14.3341 -14.2909 -14.2909 -14.1826 -14.1826 8.1871 8.1871 8.5729 8.5729 8.7287 8.7287 9.0538 9.0538 14.0625 14.0625 14.2241 14.2241 14.8433 14.8433 14.8779 14.8779 15.2134 15.2134 15.3157 15.3157 15.6373 15.6373 16.1529 16.1529 16.4562 16.4562 16.6373 16.6373 16.9699 16.9699 17.2621 17.2621 18.5136 18.5136 18.7324 18.7324 19.3733 19.3733 20.0558 20.0558 20.6904 20.6904 20.9746 20.9746 21.3869 21.3869 21.6004 21.6004 21.7917 21.7917 22.8228 22.8228 23.1673 23.1673 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 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 = 0.1111 0.3208 0.0891 ( 3289 PWs) bands (ev): -41.1062 -41.1062 -41.0982 -41.0982 -41.0478 -41.0478 -41.0396 -41.0396 -17.0122 -17.0122 -16.9845 -16.9845 -16.8898 -16.8898 -16.8681 -16.8681 -14.6995 -14.6995 -14.6551 -14.6551 -14.5195 -14.5195 -14.5040 -14.5040 -14.3564 -14.3564 -14.3431 -14.3431 -14.2578 -14.2578 -14.2053 -14.2053 8.2527 8.2527 8.4200 8.4200 8.8648 8.8648 9.0025 9.0025 14.1506 14.1506 14.2711 14.2711 14.6206 14.6206 14.7237 14.7237 15.3522 15.3522 15.4134 15.4134 15.8147 15.8147 16.1551 16.1551 16.3534 16.3534 16.4952 16.4952 17.0853 17.0853 17.2177 17.2177 18.4583 18.4583 18.5731 18.5731 19.7029 19.7029 20.1195 20.1195 20.7425 20.7425 20.8255 20.8255 21.3111 21.3111 21.4237 21.4237 22.1172 22.1172 22.6189 22.6189 23.1812 23.1812 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 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 = 0.1111 0.4491-0.0000 ( 3300 PWs) bands (ev): -41.0770 -41.0770 -41.0659 -41.0659 -41.0212 -41.0212 -41.0104 -41.0104 -17.0718 -17.0718 -17.0396 -17.0396 -16.9822 -16.9822 -16.9576 -16.9576 -14.7671 -14.7671 -14.7257 -14.7257 -14.6607 -14.6607 -14.6469 -14.6469 -14.4465 -14.4465 -14.3978 -14.3978 -14.2958 -14.2958 -14.2071 -14.2071 8.3093 8.3093 8.9144 8.9144 9.1102 9.1102 9.6908 9.6908 13.4203 13.4203 13.7772 13.7772 14.0385 14.0385 14.4940 14.4940 15.1853 15.1853 15.4228 15.4228 15.4588 15.4588 15.8358 15.8358 16.1533 16.1533 16.6302 16.6302 16.9002 16.9002 17.2558 17.2558 18.5830 18.5830 19.1843 19.1843 19.6006 19.6006 20.1794 20.1794 21.3741 21.3741 21.6112 21.6112 22.0449 22.0449 22.5287 22.5287 22.6336 22.6336 23.1220 23.1220 23.1464 23.1464 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 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 = 0.1111 0.4491 0.0891 ( 3293 PWs) bands (ev): -41.0746 -41.0746 -41.0691 -41.0691 -41.0180 -41.0180 -41.0126 -41.0126 -17.0651 -17.0651 -17.0495 -17.0495 -16.9741 -16.9741 -16.9623 -16.9623 -14.7573 -14.7573 -14.7361 -14.7361 -14.6587 -14.6587 -14.6507 -14.6507 -14.4373 -14.4373 -14.4140 -14.4140 -14.2681 -14.2681 -14.2253 -14.2253 8.3994 8.3994 8.6470 8.6470 9.3760 9.3760 9.6122 9.6122 13.3966 13.3966 13.5260 13.5260 14.3851 14.3851 14.7409 14.7409 14.9271 14.9271 15.0749 15.0749 15.6389 15.6389 15.8187 15.8187 16.4196 16.4196 16.6945 16.6945 16.8414 16.8414 17.0935 17.0935 18.6729 18.6729 18.9988 18.9988 19.7041 19.7041 20.0786 20.0786 21.4761 21.4761 21.7862 21.7862 21.8745 21.8745 22.3248 22.3248 22.9156 22.9156 23.0985 23.0985 23.3698 23.3698 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 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 = 0.1111 0.5774-0.0000 ( 3310 PWs) bands (ev): -41.0632 -41.0632 -41.0561 -41.0561 -41.0083 -41.0083 -41.0006 -41.0006 -17.0904 -17.0904 -17.0740 -17.0740 -17.0109 -17.0109 -17.0002 -17.0002 -14.7854 -14.7854 -14.7750 -14.7750 -14.7086 -14.7086 -14.7064 -14.7064 -14.4707 -14.4707 -14.4189 -14.4189 -14.2902 -14.2902 -14.2189 -14.2189 8.2035 8.2035 9.0329 9.0329 9.2266 9.2266 10.4043 10.4043 12.5875 12.5875 13.6918 13.6918 13.9507 13.9507 14.2784 14.2784 15.2590 15.2590 15.3117 15.3117 15.3890 15.3890 15.6354 15.6354 16.0385 16.0385 16.3356 16.3356 17.2197 17.2197 17.4663 17.4663 18.5749 18.5749 19.5537 19.5537 19.6762 19.6762 20.1167 20.1167 21.8831 21.8831 22.1005 22.1005 22.5975 22.5975 22.6325 22.6325 22.9926 22.9926 23.1952 23.1952 23.3502 23.3503 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 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 = 0.1111 0.5774 0.0891 ( 3298 PWs) bands (ev): -41.0615 -41.0615 -41.0579 -41.0579 -41.0061 -41.0061 -41.0023 -41.0023 -17.0866 -17.0866 -17.0785 -17.0785 -17.0078 -17.0078 -17.0024 -17.0024 -14.7823 -14.7823 -14.7754 -14.7754 -14.7118 -14.7118 -14.7072 -14.7072 -14.4599 -14.4599 -14.4346 -14.4346 -14.2687 -14.2687 -14.2338 -14.2338 8.3156 8.3156 8.6351 8.6351 9.7016 9.7016 10.1944 10.1944 12.7547 12.7547 13.2144 13.2144 14.2209 14.2209 14.6927 14.6927 14.7519 14.7519 15.1445 15.1445 15.4763 15.4763 15.6474 15.6474 16.4908 16.4908 16.5635 16.5635 16.9825 16.9825 17.2045 17.2045 18.7176 18.7176 19.1656 19.1656 19.7778 19.7778 20.1492 20.1492 22.1351 22.1351 22.3344 22.3344 22.3911 22.3911 22.8037 22.8037 23.1511 23.1511 23.2156 23.2156 23.3253 23.3253 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 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 = 0.2222 0.3849-0.0000 ( 3288 PWs) bands (ev): -41.0794 -41.0794 -41.0677 -41.0677 -41.0236 -41.0236 -41.0120 -41.0120 -17.0643 -17.0643 -17.0282 -17.0282 -16.9713 -16.9713 -16.9431 -16.9431 -14.7357 -14.7357 -14.6897 -14.6897 -14.6322 -14.6322 -14.6243 -14.6243 -14.4758 -14.4758 -14.4375 -14.4375 -14.3188 -14.3188 -14.2276 -14.2276 8.7211 8.7211 8.9298 8.9298 9.0582 9.0582 9.2033 9.2033 13.9065 13.9065 14.2474 14.2474 14.3532 14.3532 14.8402 14.8402 14.8687 14.8687 14.9986 14.9986 15.4444 15.4444 15.7685 15.7685 15.9153 15.9153 15.9515 15.9515 16.9235 16.9235 17.1783 17.1783 18.8371 18.8371 19.2572 19.2572 19.6042 19.6042 20.1672 20.1672 21.3115 21.3115 21.3708 21.3708 21.7507 21.7507 22.1398 22.1398 22.8259 22.8259 23.1499 23.1499 23.2501 23.2501 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 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 = 0.2222 0.3849 0.0891 ( 3284 PWs) bands (ev): -41.0770 -41.0770 -41.0711 -41.0711 -41.0201 -41.0201 -41.0145 -41.0145 -17.0570 -17.0570 -17.0397 -17.0397 -16.9618 -16.9618 -16.9484 -16.9484 -14.7242 -14.7242 -14.6997 -14.6997 -14.6345 -14.6345 -14.6280 -14.6280 -14.4686 -14.4686 -14.4481 -14.4481 -14.2916 -14.2916 -14.2467 -14.2467 8.7614 8.7614 8.8581 8.8581 9.1103 9.1103 9.1819 9.1819 13.9332 13.9332 14.0589 14.0589 14.5702 14.5702 14.7489 14.7489 15.0003 15.0003 15.0166 15.0166 15.4575 15.4575 15.6955 15.6955 15.8394 15.8394 15.8813 15.8813 17.0271 17.0271 17.1483 17.1483 18.9665 18.9665 19.1959 19.1959 19.7607 19.7607 20.0046 20.0046 21.2699 21.2699 21.3226 21.3226 21.7588 21.7588 21.9920 21.9920 22.9663 22.9663 23.1150 23.1150 23.3794 23.3795 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 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 = 0.2222 0.5132-0.0000 ( 3283 PWs) bands (ev): -41.0583 -41.0583 -41.0524 -41.0524 -41.0031 -41.0031 -40.9972 -40.9972 -17.0890 -17.0890 -17.0738 -17.0738 -17.0103 -17.0103 -16.9989 -16.9989 -14.7535 -14.7535 -14.7234 -14.7234 -14.7061 -14.7061 -14.6934 -14.6934 -14.5544 -14.5544 -14.5118 -14.5118 -14.3205 -14.3205 -14.2658 -14.2658 8.6832 8.6832 9.1607 9.1607 9.3299 9.3299 9.7941 9.7941 13.3029 13.3029 14.0785 14.0785 14.2668 14.2668 14.5762 14.5762 14.7047 14.7047 15.1138 15.1138 15.2331 15.2331 15.3626 15.3626 15.6123 15.6123 16.2258 16.2258 16.5744 16.5744 17.1975 17.1975 19.0426 19.0426 19.9960 19.9960 20.1349 20.1349 20.4460 20.4460 21.3772 21.3772 21.8635 21.8635 22.2406 22.2406 22.3409 22.3409 22.8260 22.8260 22.9183 22.9183 23.4924 23.4932 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 0.0005 0.0005 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 = 0.2222 0.5132 0.0891 ( 3280 PWs) bands (ev): -41.0570 -41.0570 -41.0540 -41.0540 -41.0014 -41.0014 -40.9985 -40.9985 -17.0855 -17.0855 -17.0779 -17.0779 -17.0071 -17.0071 -17.0013 -17.0013 -14.7445 -14.7445 -14.7232 -14.7232 -14.7112 -14.7112 -14.7020 -14.7019 -14.5444 -14.5444 -14.5197 -14.5197 -14.3061 -14.3061 -14.2781 -14.2781 8.7568 8.7568 8.9565 8.9565 9.5296 9.5296 9.7261 9.7261 13.4278 13.4278 13.7589 13.7589 14.4111 14.4111 14.4996 14.4996 14.8467 14.8467 15.0445 15.0445 15.2375 15.2375 15.3848 15.3848 15.7441 15.7441 16.0591 16.0591 16.7708 16.7708 17.0757 17.0757 19.1807 19.1807 19.5733 19.5733 20.3494 20.3494 20.4437 20.4437 21.5418 21.5418 21.8442 21.8442 22.0809 22.0809 22.4427 22.4427 22.8600 22.8600 23.1098 23.1098 23.1611 23.1612 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 0.3674 0.3674 0.0006 0.0006 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 = 0.3333 0.5774-0.0000 ( 3282 PWs) bands (ev): -41.0491 -41.0491 -41.0491 -41.0491 -40.9940 -40.9940 -40.9940 -40.9940 -17.0902 -17.0902 -17.0897 -17.0897 -17.0171 -17.0171 -17.0149 -17.0149 -14.7602 -14.7602 -14.7295 -14.7295 -14.6584 -14.6584 -14.6567 -14.6567 -14.6493 -14.6493 -14.6124 -14.6124 -14.3180 -14.3180 -14.3071 -14.3071 9.1522 9.1522 9.2752 9.2752 9.3904 9.3904 9.4632 9.4632 14.0011 14.0011 14.1016 14.1016 14.1579 14.1579 14.2408 14.2408 14.6398 14.6398 14.6790 14.6790 15.4238 15.4238 15.4482 15.4482 15.4779 15.4779 15.5646 15.5646 16.8740 16.8740 16.8975 16.8975 19.3249 19.3249 20.1196 20.1196 21.0079 21.0079 21.1386 21.1386 21.3903 21.3903 21.6370 21.6370 21.6469 21.6469 22.2704 22.2704 22.3001 22.3001 22.8290 22.8290 22.8470 22.8470 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 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 = 0.3333 0.5774 0.0891 ( 3285 PWs) bands (ev): -41.0490 -41.0490 -41.0490 -41.0490 -40.9942 -40.9942 -40.9942 -40.9942 -17.0901 -17.0901 -17.0898 -17.0898 -17.0171 -17.0171 -17.0148 -17.0148 -14.7492 -14.7492 -14.7324 -14.7324 -14.6886 -14.6886 -14.6493 -14.6493 -14.6493 -14.6493 -14.5963 -14.5963 -14.3180 -14.3180 -14.3085 -14.3085 9.1818 9.1818 9.2436 9.2436 9.3911 9.3911 9.4641 9.4641 14.0545 14.0545 14.0729 14.0729 14.1123 14.1123 14.1933 14.1933 14.6810 14.6810 14.7475 14.7475 15.4262 15.4262 15.4410 15.4410 15.4521 15.4521 15.5267 15.5267 16.9037 16.9037 16.9288 16.9288 19.4568 19.4568 19.8168 19.8168 20.8975 20.8975 21.0269 21.0269 21.6432 21.6432 21.6445 21.6445 21.9146 21.9146 22.4701 22.4701 22.4949 22.4949 22.7359 22.7359 22.7613 22.7613 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 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 the Fermi energy is 20.3420 ev ! total energy = -607.90606187 Ry Harris-Foulkes estimate = -607.90606187 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.23345933 Ry hartree contribution = 76.12463054 Ry xc contribution = -96.69213019 Ry ewald contribution = -532.10488576 Ry smearing contrib. (-TS) = -0.00021712 Ry convergence has been achieved in 9 iterations Writing output data file MoC.save init_run : 1.47s CPU 1.64s WALL ( 1 calls) electrons : 38.60s CPU 40.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.60s CPU 34.63s WALL ( 9 calls) sum_band : 4.40s CPU 4.47s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.56s CPU 0.58s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 456 calls) cegterg : 32.50s CPU 33.00s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.12s WALL ( 216 calls) addusdens : 0.21s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 16.58s CPU 16.85s WALL ( 931 calls) s_psi : 2.86s CPU 2.95s WALL ( 931 calls) g_psi : 0.01s CPU 0.04s WALL ( 691 calls) cdiaghg : 10.62s CPU 10.68s WALL ( 907 calls) cegterg:over : 1.16s CPU 1.22s WALL ( 691 calls) cegterg:upda : 0.86s CPU 0.90s WALL ( 691 calls) cegterg:last : 0.30s CPU 0.34s WALL ( 216 calls) cdiaghg:chol : 0.65s CPU 0.62s WALL ( 907 calls) cdiaghg:inve : 0.38s CPU 0.43s WALL ( 907 calls) cdiaghg:para : 0.90s CPU 0.80s WALL ( 1814 calls) Called by h_psi: h_psi:vloc : 12.85s CPU 13.10s WALL ( 931 calls) h_psi:vnl : 3.68s CPU 3.70s WALL ( 931 calls) add_vuspsi : 2.02s CPU 1.97s WALL ( 931 calls) General routines calbec : 2.23s CPU 2.31s WALL ( 1147 calls) fft : 0.05s CPU 0.06s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 14.21s CPU 14.47s WALL ( 240752 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 5.82s CPU 6.04s WALL ( 241122 calls) PWSCF : 42.74s CPU 47.50s WALL This run was terminated on: 16:52:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=