Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:16 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 18 12 3 1748 962 151 Max 19 13 4 1777 997 174 Sum 673 451 139 63441 35185 5817 bravais-lattice index = 14 lattice parameter (alat) = 5.5076 a.u. unit-cell volume = 641.4505 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 325.0000 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)= 5.507622 celldm(2)= 1.000000 celldm(3)= 4.433434 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 4.433434 ) 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 0.225559 ) PseudoPot. # 1 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Os 16.00 190.23000 Os( 1.00) B 3.00 10.81100 B( 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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 ) ( 2.2167172 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0751863), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0751863), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0751863), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0751863), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0751863), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0751863), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0751863), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0751863), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0751863), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0751863), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0751863), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0751863), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0751863), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0751863), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 63441 G-vectors FFT dimensions: ( 32, 32, 144) Smooth grid: 35185 G-vectors FFT dimensions: ( 25, 25, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 270, 98) NL pseudopotentials 0.45 Mb ( 135, 220) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1750) G-vector shells 0.01 Mb ( 833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 270, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 81.99729, renormalised to 82.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 31.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 9.2 secs total energy = -836.62515989 Ry Harris-Foulkes estimate = -837.63518470 Ry estimated scf accuracy < 1.32540450 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 17.0 secs total energy = -836.27804246 Ry Harris-Foulkes estimate = -838.37249053 Ry estimated scf accuracy < 5.77132649 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.2 total cpu time spent up to now is 24.1 secs total energy = -837.21923505 Ry Harris-Foulkes estimate = -837.47645945 Ry estimated scf accuracy < 0.88419344 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.2 total cpu time spent up to now is 29.7 secs total energy = -837.34134834 Ry Harris-Foulkes estimate = -837.34494812 Ry estimated scf accuracy < 0.01190854 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 3.7 total cpu time spent up to now is 36.7 secs total energy = -837.34389521 Ry Harris-Foulkes estimate = -837.34386925 Ry estimated scf accuracy < 0.00022968 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.9 total cpu time spent up to now is 43.2 secs total energy = -837.34394622 Ry Harris-Foulkes estimate = -837.34395417 Ry estimated scf accuracy < 0.00002868 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 48.7 secs total energy = -837.34395034 Ry Harris-Foulkes estimate = -837.34395038 Ry estimated scf accuracy < 0.00000080 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 55.8 secs total energy = -837.34395060 Ry Harris-Foulkes estimate = -837.34395061 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4485 PWs) bands (ev): -66.2575 -66.2575 -66.2574 -66.2574 -66.2480 -66.2480 -66.2479 -66.2479 -34.6238 -34.6238 -34.6224 -34.6224 -34.5927 -34.5927 -34.5913 -34.5913 -22.6651 -22.6651 -22.6538 -22.6538 -22.5062 -22.5062 -22.4945 -22.4945 -22.2248 -22.2248 -22.2236 -22.2236 -22.2016 -22.2016 -22.2003 -22.2003 5.8782 5.8782 6.3915 6.3915 7.9726 7.9726 9.8133 9.8133 10.2039 10.2039 12.0170 12.0170 13.7342 13.7342 13.9046 13.9046 15.8410 15.8410 15.9099 15.9099 15.9384 15.9384 16.2616 16.2616 16.4003 16.4003 16.4458 16.4458 16.5491 16.5491 16.5845 16.5845 16.8079 16.8079 16.8725 16.8725 17.2428 17.2428 17.3938 17.3938 17.9319 17.9319 18.2805 18.2805 18.4503 18.4503 18.5172 18.5172 19.3248 19.3248 19.7940 19.7940 21.2200 21.2200 21.3294 21.3294 23.1283 23.1283 23.2051 23.2051 23.8140 23.8140 24.0886 24.0886 24.2455 24.2455 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 k = 0.0000 0.0000 0.0752 ( 4468 PWs) bands (ev): -66.2574 -66.2574 -66.2574 -66.2574 -66.2480 -66.2480 -66.2480 -66.2480 -34.6235 -34.6235 -34.6227 -34.6227 -34.5923 -34.5923 -34.5916 -34.5916 -22.6624 -22.6624 -22.6568 -22.6568 -22.5031 -22.5031 -22.4972 -22.4972 -22.2245 -22.2245 -22.2239 -22.2239 -22.2012 -22.2012 -22.2006 -22.2006 5.9756 5.9756 6.2208 6.2208 8.3203 8.3203 9.0769 9.0769 10.9419 10.9419 11.6901 11.6901 13.8003 13.8003 13.8796 13.8796 15.8564 15.8564 15.8903 15.8903 16.0635 16.0635 16.3010 16.3010 16.3238 16.3238 16.4753 16.4753 16.4768 16.4768 16.5219 16.5219 16.7981 16.7981 16.8260 16.8260 17.4390 17.4390 17.5065 17.5065 17.7455 17.7455 17.8553 17.8553 18.7186 18.7186 19.0042 19.0042 19.1279 19.1279 19.5458 19.5458 21.2525 21.2525 21.3058 21.3058 23.3225 23.3225 23.4422 23.4422 23.6808 23.6808 23.8795 23.8795 24.3990 24.3990 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 k = 0.0000 0.1155-0.0000 ( 4461 PWs) bands (ev): -66.2550 -66.2550 -66.2550 -66.2550 -66.2456 -66.2456 -66.2456 -66.2456 -34.6311 -34.6311 -34.6297 -34.6297 -34.6003 -34.6003 -34.5989 -34.5989 -22.6703 -22.6703 -22.6596 -22.6596 -22.5127 -22.5127 -22.5014 -22.5014 -22.2570 -22.2570 -22.2558 -22.2558 -22.2332 -22.2332 -22.2321 -22.2321 6.0968 6.0968 6.5822 6.5822 8.2337 8.2337 9.9305 9.9305 10.5147 10.5147 12.2794 12.2794 13.6476 13.6476 13.9892 13.9892 15.5793 15.5793 15.7740 15.7740 15.8024 15.8024 16.0780 16.0780 16.3182 16.3182 16.4099 16.4099 16.4851 16.4851 16.5747 16.5747 16.7465 16.7465 16.8456 16.8456 17.1673 17.1673 17.4237 17.4237 17.7377 17.7377 17.9077 17.9077 18.0736 18.0736 18.4466 18.4466 18.6645 18.6645 19.5181 19.5181 21.9383 21.9383 22.0761 22.0761 22.8718 22.8718 22.9674 22.9674 23.7206 23.7206 23.9713 23.9713 24.5680 24.5680 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 k = 0.0000 0.1155 0.0752 ( 4451 PWs) bands (ev): -66.2550 -66.2550 -66.2550 -66.2550 -66.2456 -66.2456 -66.2455 -66.2455 -34.6307 -34.6307 -34.6301 -34.6301 -34.5999 -34.5999 -34.5992 -34.5992 -22.6678 -22.6678 -22.6624 -22.6624 -22.5097 -22.5097 -22.5041 -22.5041 -22.2567 -22.2567 -22.2561 -22.2561 -22.2329 -22.2329 -22.2323 -22.2323 6.1904 6.1904 6.4236 6.4236 8.5632 8.5632 9.2856 9.2856 11.1697 11.1697 11.9220 11.9220 13.7795 13.7795 13.9364 13.9364 15.6809 15.6809 15.7647 15.7647 15.8347 15.8347 16.0894 16.0894 16.2150 16.2150 16.3355 16.3355 16.5120 16.5120 16.5931 16.5931 16.6897 16.6897 16.7707 16.7707 17.3118 17.3118 17.4784 17.4784 17.6204 17.6204 17.7760 17.7760 18.2262 18.2262 18.5210 18.5210 18.8070 18.8070 19.2876 19.2876 21.9383 21.9383 21.9960 21.9960 23.1045 23.1045 23.2462 23.2462 23.5260 23.5260 23.7356 23.7356 24.7336 24.7336 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 k = 0.0000 0.2309-0.0000 ( 4461 PWs) bands (ev): -66.2488 -66.2488 -66.2488 -66.2488 -66.2394 -66.2394 -66.2393 -66.2393 -34.6502 -34.6502 -34.6490 -34.6490 -34.6202 -34.6202 -34.6190 -34.6190 -22.6871 -22.6871 -22.6781 -22.6781 -22.5361 -22.5361 -22.5269 -22.5269 -22.3331 -22.3331 -22.3317 -22.3317 -22.3119 -22.3119 -22.3108 -22.3108 6.7172 6.7172 7.1299 7.1299 8.9403 8.9403 10.2421 10.2421 11.3179 11.3179 12.9237 12.9237 13.2696 13.2696 14.1106 14.1106 14.9310 14.9310 15.1016 15.1016 15.2932 15.2932 15.6792 15.6792 15.9230 15.9230 16.0485 16.0485 16.3616 16.3616 16.5550 16.5550 16.6927 16.6927 16.9925 16.9925 17.0065 17.0065 17.1315 17.1315 17.4083 17.4083 17.4683 17.4683 18.0177 18.0177 18.2147 18.2147 18.7426 18.7426 19.3031 19.3031 22.1614 22.1614 22.3481 22.3481 22.4603 22.4603 23.1491 23.1491 23.5917 23.5917 24.3869 24.3869 25.0651 25.0651 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 k = 0.0000 0.2309 0.0752 ( 4438 PWs) bands (ev): -66.2488 -66.2488 -66.2488 -66.2488 -66.2393 -66.2393 -66.2393 -66.2393 -34.6499 -34.6499 -34.6493 -34.6493 -34.6199 -34.6199 -34.6193 -34.6193 -22.6850 -22.6850 -22.6804 -22.6804 -22.5337 -22.5337 -22.5291 -22.5291 -22.3327 -22.3327 -22.3320 -22.3320 -22.3116 -22.3116 -22.3110 -22.3110 6.8004 6.8004 7.0012 7.0012 9.2153 9.2153 9.8133 9.8133 11.7574 11.7574 12.4361 12.4361 13.6246 13.6246 13.9609 13.9609 15.0420 15.0420 15.1731 15.1731 15.3458 15.3458 15.6026 15.6026 15.8864 15.8864 16.0645 16.0645 16.2051 16.2051 16.3536 16.3536 16.8173 16.8173 16.9209 16.9209 17.0375 17.0375 17.1030 17.1030 17.5246 17.5246 17.5788 17.5788 18.0998 18.0998 18.1934 18.1934 18.8355 18.8355 19.1148 19.1148 22.1459 22.1459 22.2152 22.2152 22.7112 22.7112 23.2871 23.2871 23.4884 23.4884 24.0477 24.0477 25.2536 25.2537 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 k = 0.0000 0.3464-0.0000 ( 4419 PWs) bands (ev): -66.2411 -66.2411 -66.2410 -66.2410 -66.2316 -66.2316 -66.2316 -66.2316 -34.6739 -34.6739 -34.6730 -34.6730 -34.6449 -34.6449 -34.6440 -34.6440 -22.7169 -22.7169 -22.7105 -22.7105 -22.5875 -22.5875 -22.5820 -22.5820 -22.4021 -22.4021 -22.3994 -22.3994 -22.3973 -22.3973 -22.3959 -22.3959 7.6480 7.6480 7.9781 7.9781 9.8473 9.8473 10.6249 10.6249 12.1820 12.1820 12.6368 12.6368 13.1328 13.1328 13.6725 13.6725 13.9888 13.9888 14.4626 14.4626 14.7640 14.7640 15.4517 15.4517 15.5181 15.5181 15.7916 15.7916 16.2237 16.2237 16.4689 16.4689 16.4965 16.4965 16.5374 16.5374 16.8699 16.8699 17.0357 17.0357 17.1554 17.1554 17.9906 17.9906 18.7657 18.7657 18.9283 18.9283 19.5509 19.5509 19.6045 19.6045 21.7839 21.7839 21.9981 21.9981 22.1602 22.1602 23.3218 23.3218 23.5276 23.5276 24.4883 24.4883 25.2747 25.2747 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 k = 0.0000 0.3464 0.0752 ( 4436 PWs) bands (ev): -66.2411 -66.2411 -66.2410 -66.2410 -66.2316 -66.2316 -66.2316 -66.2316 -34.6737 -34.6737 -34.6733 -34.6733 -34.6447 -34.6447 -34.6443 -34.6443 -22.7154 -22.7154 -22.7122 -22.7122 -22.5861 -22.5861 -22.5833 -22.5833 -22.4015 -22.4015 -22.4002 -22.4002 -22.3968 -22.3968 -22.3961 -22.3961 7.7178 7.7178 7.8801 7.8801 10.0370 10.0370 10.4174 10.4174 12.3067 12.3067 12.5221 12.5221 13.2487 13.2487 13.4824 13.4824 14.2166 14.2166 14.4731 14.4731 14.7866 14.7866 15.1373 15.1373 15.6130 15.6130 15.8856 15.8856 15.9935 15.9935 16.2127 16.2127 16.6504 16.6504 16.6995 16.6995 17.0800 17.0800 17.1379 17.1379 17.2463 17.2463 17.6952 17.6952 18.8323 18.8323 18.9035 18.9035 19.5658 19.5658 19.5926 19.5926 21.8695 21.8695 21.9853 21.9853 22.2292 22.2292 22.9028 22.9028 23.7649 23.7649 24.2256 24.2256 25.4261 25.4261 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 k = 0.0000 0.4619-0.0000 ( 4402 PWs) bands (ev): -66.2348 -66.2348 -66.2348 -66.2348 -66.2254 -66.2254 -66.2253 -66.2253 -34.6931 -34.6931 -34.6926 -34.6926 -34.6650 -34.6650 -34.6644 -34.6644 -22.7516 -22.7516 -22.7481 -22.7481 -22.6500 -22.6500 -22.6478 -22.6478 -22.4537 -22.4537 -22.4521 -22.4521 -22.4341 -22.4341 -22.4311 -22.4311 8.7507 8.7507 9.0591 9.0591 10.4241 10.4241 11.0244 11.0244 11.8594 11.8594 12.0259 12.0259 12.6492 12.6492 12.8568 12.8568 13.7120 13.7120 13.9236 13.9236 14.6199 14.6199 15.0691 15.0691 15.1870 15.1870 15.6698 15.6698 15.9020 15.9020 15.9995 15.9995 16.3589 16.3589 16.9640 16.9640 17.1564 17.1564 17.8092 17.8092 17.9772 17.9772 18.6281 18.6281 18.8499 18.8499 20.1481 20.1481 20.6345 20.6345 20.6513 20.6513 21.5036 21.5036 21.9201 21.9201 22.2161 22.2161 23.0149 23.0149 23.2573 23.2573 23.5573 23.5573 24.9988 24.9988 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 0.4676 0.4676 0.2038 0.2038 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 0.4619 0.0752 ( 4398 PWs) bands (ev): -66.2348 -66.2348 -66.2348 -66.2348 -66.2254 -66.2254 -66.2253 -66.2253 -34.6930 -34.6930 -34.6927 -34.6927 -34.6648 -34.6648 -34.6645 -34.6645 -22.7507 -22.7507 -22.7490 -22.7490 -22.6495 -22.6495 -22.6483 -22.6483 -22.4533 -22.4533 -22.4525 -22.4525 -22.4333 -22.4333 -22.4318 -22.4318 8.8163 8.8163 8.9680 8.9680 10.5569 10.5569 10.8411 10.8411 11.9893 11.9893 12.0718 12.0718 12.6449 12.6449 12.7663 12.7663 13.7831 13.7831 13.9071 13.9071 14.5626 14.5626 14.7884 14.7884 15.2309 15.2309 15.5386 15.5386 16.0974 16.0974 16.3495 16.3495 16.6420 16.6420 16.8527 16.8527 16.9814 16.9814 17.7362 17.7362 17.9508 17.9508 18.0288 18.0288 19.5668 19.5668 20.0254 20.0254 20.6373 20.6373 20.6472 20.6472 21.7099 21.7099 21.9893 21.9893 22.0755 22.0755 22.4835 22.4835 23.3474 23.3474 23.5044 23.5044 25.3883 25.3884 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 0.4161 0.4161 0.2572 0.2572 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 ( 4382 PWs) bands (ev): -66.2324 -66.2324 -66.2324 -66.2324 -66.2230 -66.2230 -66.2229 -66.2229 -34.7005 -34.7005 -34.7001 -34.7001 -34.6726 -34.6726 -34.6722 -34.6722 -22.7676 -22.7676 -22.7658 -22.7658 -22.6772 -22.6772 -22.6765 -22.6765 -22.4716 -22.4716 -22.4700 -22.4700 -22.4424 -22.4424 -22.4395 -22.4395 9.5842 9.5842 10.0410 10.0410 10.1874 10.1874 10.7709 10.7709 11.4028 11.4028 11.7058 11.7058 12.3962 12.3962 12.7050 12.7050 13.6026 13.6026 13.6970 13.6970 14.7354 14.7354 14.9258 14.9258 15.0628 15.0628 15.4217 15.4217 15.7837 15.7837 15.8294 15.8294 16.2556 16.2556 17.2585 17.2585 17.3520 17.3520 18.4865 18.4865 18.6050 18.6050 18.7833 18.7833 19.1490 19.1490 20.8749 20.8749 21.1296 21.1296 21.1733 21.1733 21.4014 21.4014 22.2732 22.2732 22.4100 22.4100 22.5978 22.5978 22.7744 22.7744 22.9517 22.9517 24.3786 24.3786 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.0752 ( 4380 PWs) bands (ev): -66.2324 -66.2324 -66.2324 -66.2324 -66.2230 -66.2230 -66.2229 -66.2229 -34.7004 -34.7004 -34.7002 -34.7002 -34.6725 -34.6725 -34.6723 -34.6723 -22.7671 -22.7671 -22.7662 -22.7662 -22.6770 -22.6770 -22.6767 -22.6767 -22.4712 -22.4712 -22.4704 -22.4704 -22.4416 -22.4416 -22.4402 -22.4402 9.6684 9.6684 9.8777 9.8777 10.3182 10.3182 10.5703 10.5703 11.6299 11.6299 11.7947 11.7947 12.3727 12.3727 12.5606 12.5606 13.6530 13.6530 13.7068 13.7068 14.5512 14.5512 14.6482 14.6482 15.0893 15.0893 15.4038 15.4038 16.0076 16.0076 16.2746 16.2746 16.7078 16.7078 16.9477 16.9477 17.0495 17.0495 17.7586 17.7586 18.6834 18.6834 18.8300 18.8300 19.9856 19.9856 20.6952 20.6952 21.1494 21.1494 21.1676 21.1676 21.5234 21.5234 22.0831 22.0831 22.3000 22.3000 22.3742 22.3742 22.7564 22.7564 22.7778 22.7778 25.2076 25.2076 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 0.0100 0.0100 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 = 0.1000 0.1732-0.0000 ( 4447 PWs) bands (ev): -66.2507 -66.2507 -66.2507 -66.2507 -66.2413 -66.2413 -66.2413 -66.2413 -34.6443 -34.6443 -34.6430 -34.6430 -34.6141 -34.6141 -34.6128 -34.6128 -22.6811 -22.6811 -22.6714 -22.6714 -22.5269 -22.5269 -22.5169 -22.5169 -22.3125 -22.3125 -22.3098 -22.3098 -22.2897 -22.2897 -22.2868 -22.2868 6.5167 6.5167 6.9515 6.9515 8.7203 8.7203 10.1476 10.1476 11.0783 11.0783 12.7507 12.7507 13.4252 13.4252 14.1209 14.1209 15.1246 15.1246 15.4383 15.4383 15.5241 15.5241 15.6994 15.6994 15.9608 15.9608 16.1550 16.1550 16.1764 16.1764 16.4606 16.4606 16.8248 16.8248 16.9504 16.9504 17.0392 17.0392 17.2880 17.2880 17.5243 17.5243 17.7508 17.7508 17.9511 17.9511 18.1347 18.1347 18.5670 18.5670 19.2907 19.2907 22.3388 22.3388 22.3910 22.3910 22.5980 22.5980 22.9256 22.9256 23.5484 23.5484 24.1760 24.1760 25.0722 25.0722 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 k = 0.1000 0.1732 0.0752 ( 4446 PWs) bands (ev): -66.2507 -66.2507 -66.2507 -66.2507 -66.2413 -66.2413 -66.2413 -66.2413 -34.6441 -34.6441 -34.6433 -34.6433 -34.6138 -34.6138 -34.6130 -34.6130 -22.6788 -22.6788 -22.6739 -22.6739 -22.5243 -22.5243 -22.5193 -22.5193 -22.3124 -22.3124 -22.3099 -22.3099 -22.2896 -22.2896 -22.2868 -22.2868 6.6032 6.6032 6.8140 6.8140 9.0133 9.0133 9.6553 9.6553 11.5867 11.5867 12.3108 12.3108 13.7070 13.7070 14.0050 14.0050 15.2424 15.2424 15.4038 15.4038 15.6341 15.6341 15.7462 15.7462 15.8771 15.8771 15.9787 15.9787 16.1943 16.1943 16.3114 16.3114 16.8775 16.8775 16.9679 16.9679 17.1015 17.1015 17.2352 17.2352 17.6221 17.6221 17.6801 17.6801 18.0372 18.0372 18.0975 18.0975 18.7520 18.7520 19.1020 19.1020 22.2977 22.2977 22.3260 22.3260 22.7369 22.7369 23.1743 23.1743 23.4288 23.4288 23.8997 23.8997 25.2364 25.2364 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 k = 0.1000 0.2887-0.0000 ( 4444 PWs) bands (ev): -66.2437 -66.2437 -66.2437 -66.2437 -66.2343 -66.2343 -66.2343 -66.2343 -34.6660 -34.6660 -34.6644 -34.6644 -34.6366 -34.6366 -34.6351 -34.6351 -22.7027 -22.7027 -22.6949 -22.6949 -22.5612 -22.5612 -22.5541 -22.5541 -22.3891 -22.3891 -22.3837 -22.3837 -22.3753 -22.3753 -22.3686 -22.3686 7.2959 7.2959 7.6501 7.6501 9.5491 9.5491 10.5054 10.5054 11.9609 11.9609 12.9694 12.9694 13.3680 13.3680 14.0536 14.0536 14.4412 14.4412 14.5966 14.5966 14.9747 14.9747 15.3720 15.3720 15.5198 15.5198 15.6754 15.6754 15.8401 15.8401 16.1178 16.1178 16.4581 16.4581 16.6721 16.6721 16.8921 16.8921 17.1392 17.1392 17.3993 17.3993 17.8543 17.8543 18.3635 18.3635 18.7844 18.7844 19.1887 19.1887 19.3905 19.3905 21.8478 21.8478 22.2047 22.2047 22.3591 22.3591 23.1203 23.1203 23.5625 23.5625 24.9882 24.9882 25.2122 25.2122 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 k = 0.1000 0.2887 0.0752 ( 4442 PWs) bands (ev): -66.2437 -66.2437 -66.2437 -66.2437 -66.2343 -66.2343 -66.2343 -66.2343 -34.6659 -34.6659 -34.6645 -34.6645 -34.6365 -34.6365 -34.6352 -34.6352 -22.7010 -22.7010 -22.6968 -22.6968 -22.5594 -22.5594 -22.5557 -22.5557 -22.3890 -22.3890 -22.3838 -22.3838 -22.3753 -22.3753 -22.3686 -22.3686 7.3698 7.3698 7.5435 7.5435 9.7696 9.7696 10.2300 10.2300 12.2133 12.2133 12.6673 12.6673 13.5733 13.5733 13.8532 13.8532 14.6263 14.6263 14.8223 14.8223 14.9433 14.9433 15.2589 15.2589 15.4541 15.4541 15.6060 15.6060 15.7785 15.7785 15.9450 15.9450 16.5031 16.5031 16.7090 16.7090 16.9759 16.9759 17.2563 17.2563 17.5297 17.5297 17.6503 17.6503 18.4628 18.4628 18.7033 18.7033 19.2183 19.2183 19.3942 19.3942 22.0200 22.0200 22.1174 22.1174 22.3169 22.3169 22.8222 22.8222 23.8805 23.8805 24.4944 24.4944 25.4456 25.4458 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 k = 0.1000 0.4041-0.0000 ( 4405 PWs) bands (ev): -66.2367 -66.2367 -66.2367 -66.2367 -66.2273 -66.2273 -66.2273 -66.2273 -34.6879 -34.6879 -34.6857 -34.6857 -34.6594 -34.6594 -34.6574 -34.6574 -22.7323 -22.7323 -22.7271 -22.7271 -22.6171 -22.6171 -22.6134 -22.6134 -22.4502 -22.4502 -22.4414 -22.4414 -22.4395 -22.4395 -22.4345 -22.4345 8.3282 8.3282 8.6191 8.6191 10.3790 10.3790 10.8977 10.8977 12.3915 12.3915 12.4723 12.4723 12.8966 12.8966 13.3317 13.3317 13.9373 13.9373 14.2178 14.2178 14.5067 14.5067 14.7777 14.7777 15.2265 15.2265 15.4984 15.4984 15.7624 15.7624 16.1538 16.1538 16.3090 16.3090 16.6530 16.6530 16.9493 16.9493 17.1570 17.1570 17.3492 17.3492 18.4317 18.4317 18.5866 18.5866 19.6341 19.6341 20.3840 20.3840 20.5739 20.5739 21.6582 21.6582 21.9800 21.9800 22.1620 22.1620 22.8623 22.8623 23.6493 23.6493 23.9444 23.9444 25.2447 25.2447 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 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 = 0.1000 0.4041 0.0752 ( 4411 PWs) bands (ev): -66.2367 -66.2367 -66.2367 -66.2367 -66.2273 -66.2273 -66.2273 -66.2273 -34.6878 -34.6878 -34.6857 -34.6857 -34.6593 -34.6593 -34.6574 -34.6574 -22.7314 -22.7314 -22.7281 -22.7281 -22.6163 -22.6163 -22.6141 -22.6141 -22.4502 -22.4502 -22.4416 -22.4416 -22.4390 -22.4390 -22.4348 -22.4348 8.3911 8.3911 8.5347 8.5347 10.5135 10.5135 10.7716 10.7716 12.3954 12.3954 12.4454 12.4454 13.0215 13.0215 13.2335 13.2335 14.0257 14.0257 14.2209 14.2209 14.5030 14.5030 14.7563 14.7563 15.0940 15.0940 15.3122 15.3122 15.9345 15.9345 16.1110 16.1110 16.4822 16.4822 16.6651 16.6651 17.0435 17.0435 17.1980 17.1980 17.3887 17.3887 17.7889 17.7889 19.1790 19.1790 19.5221 19.5221 20.3994 20.3994 20.5705 20.5705 21.7434 21.7434 21.9778 21.9778 22.0936 22.0936 22.5015 22.5015 23.7723 23.7723 23.9470 23.9470 25.5027 25.5027 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 0.9898 0.9898 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 = 0.1000 0.5196-0.0000 ( 4390 PWs) bands (ev): -66.2324 -66.2324 -66.2324 -66.2324 -66.2230 -66.2230 -66.2229 -66.2229 -34.7015 -34.7015 -34.6989 -34.6989 -34.6735 -34.6735 -34.6711 -34.6711 -22.7560 -22.7560 -22.7534 -22.7534 -22.6630 -22.6630 -22.6590 -22.6590 -22.4892 -22.4892 -22.4785 -22.4785 -22.4603 -22.4603 -22.4554 -22.4554 9.4244 9.4244 9.7670 9.7670 10.4905 10.4905 11.3016 11.3016 11.3641 11.3641 11.9431 11.9431 12.5927 12.5927 12.8806 12.8806 13.7627 13.7627 13.8331 13.8331 14.3512 14.3512 14.5774 14.5774 15.0839 15.0839 15.3126 15.3126 15.6542 15.6542 15.9019 15.9019 16.1657 16.1657 17.0899 17.0899 17.2638 17.2638 17.9162 17.9162 18.1009 18.1009 18.3907 18.3907 18.9579 18.9579 20.7761 20.7761 21.1588 21.1588 21.5122 21.5122 21.6369 21.6369 22.0577 22.0577 22.3142 22.3142 22.4618 22.4618 22.9684 22.9684 23.2814 23.2814 24.3701 24.3701 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 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 0.0000 0.0000 k = 0.1000 0.5196 0.0752 ( 4397 PWs) bands (ev): -66.2324 -66.2324 -66.2324 -66.2324 -66.2230 -66.2230 -66.2230 -66.2230 -34.7015 -34.7015 -34.6989 -34.6989 -34.6735 -34.6735 -34.6712 -34.6712 -22.7557 -22.7557 -22.7538 -22.7538 -22.6630 -22.6630 -22.6591 -22.6591 -22.4892 -22.4892 -22.4786 -22.4786 -22.4600 -22.4600 -22.4557 -22.4557 9.4949 9.4949 9.6617 9.6617 10.6138 10.6138 10.9171 10.9171 11.7484 11.7484 11.9604 11.9604 12.6185 12.6185 12.7852 12.7852 13.7565 13.7565 13.8238 13.8238 14.3625 14.3625 14.4466 14.4466 14.9057 14.9057 15.1814 15.1814 15.9824 15.9824 16.1457 16.1457 16.6470 16.6470 16.7859 16.7859 17.0027 17.0027 17.5435 17.5435 18.0665 18.0665 18.3158 18.3158 19.6934 19.6934 20.4638 20.4638 21.3104 21.3104 21.5274 21.5274 21.6218 21.6218 21.8927 21.8927 22.2058 22.2058 22.3434 22.3434 23.0223 23.0223 23.1442 23.1442 25.0304 25.0304 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 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 = 0.2000 0.3464-0.0000 ( 4409 PWs) bands (ev): -66.2375 -66.2375 -66.2374 -66.2374 -66.2280 -66.2280 -66.2280 -66.2280 -34.6859 -34.6859 -34.6829 -34.6829 -34.6573 -34.6573 -34.6546 -34.6546 -22.7211 -22.7211 -22.7146 -22.7146 -22.5956 -22.5956 -22.5915 -22.5915 -22.4542 -22.4542 -22.4526 -22.4526 -22.4442 -22.4442 -22.4398 -22.4398 8.1864 8.1864 8.4718 8.4718 10.3639 10.3639 10.8857 10.8857 12.6093 12.6093 12.6909 12.6909 13.6803 13.6803 13.8101 13.8101 13.9169 13.9169 14.0055 14.0055 14.3392 14.3392 14.7330 14.7330 14.9031 14.9031 15.3240 15.3240 15.4734 15.4734 16.0848 16.0848 16.1917 16.1917 16.4934 16.4934 16.6727 16.6727 16.9565 16.9565 17.2898 17.2898 18.3005 18.3005 18.4062 18.4062 19.4608 19.4608 20.3928 20.3928 20.6352 20.6352 21.7363 21.7363 22.0922 22.0922 22.2017 22.2017 22.6403 22.6403 23.8097 23.8097 24.1471 24.1471 25.2370 25.2370 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 0.4544 0.4544 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 = 0.2000 0.3464 0.0752 ( 4409 PWs) bands (ev): -66.2375 -66.2375 -66.2374 -66.2374 -66.2280 -66.2280 -66.2280 -66.2280 -34.6859 -34.6859 -34.6830 -34.6830 -34.6572 -34.6572 -34.6546 -34.6546 -22.7202 -22.7202 -22.7156 -22.7156 -22.5946 -22.5946 -22.5924 -22.5924 -22.4541 -22.4541 -22.4527 -22.4527 -22.4443 -22.4443 -22.4398 -22.4398 8.2485 8.2485 8.3896 8.3896 10.5001 10.5001 10.7618 10.7618 12.6261 12.6261 12.6841 12.6841 13.5486 13.5486 13.6392 13.6392 14.1482 14.1482 14.2490 14.2490 14.4708 14.4708 14.6219 14.6219 14.9217 14.9217 15.0236 15.0236 15.5523 15.5523 15.8536 15.8536 16.2828 16.2828 16.3754 16.3754 16.8215 16.8215 17.1331 17.1331 17.4758 17.4758 17.6967 17.6967 18.9977 18.9977 19.3179 19.3179 20.4091 20.4091 20.6297 20.6297 21.7482 21.7482 21.9535 21.9535 22.1738 22.1738 22.4177 22.4177 24.0125 24.0125 24.2308 24.2308 25.4844 25.4845 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 0.5562 0.5562 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 = 0.2000 0.4619-0.0000 ( 4397 PWs) bands (ev): -66.2324 -66.2324 -66.2324 -66.2324 -66.2230 -66.2230 -66.2230 -66.2230 -34.7021 -34.7021 -34.6979 -34.6979 -34.6740 -34.6740 -34.6703 -34.6703 -22.7351 -22.7351 -22.7298 -22.7298 -22.6307 -22.6307 -22.6243 -22.6243 -22.5174 -22.5174 -22.4987 -22.4987 -22.4963 -22.4963 -22.4895 -22.4895 9.2732 9.2732 9.5337 9.5337 10.9428 10.9428 11.3404 11.3404 12.1661 12.1661 12.3037 12.3037 13.1363 13.1363 13.2619 13.2619 13.5224 13.5224 13.9629 13.9629 14.0299 14.0299 14.2253 14.2253 14.5383 14.5383 15.3306 15.3306 15.4349 15.4349 15.9523 15.9523 16.2337 16.2337 16.6428 16.6428 16.9431 16.9431 17.1781 17.1781 17.3806 17.3806 17.9132 17.9132 18.6977 18.6977 20.5749 20.5749 21.2367 21.2367 21.7034 21.7034 21.8004 21.8004 22.1547 22.1547 22.2157 22.2157 22.2429 22.2429 22.9791 22.9791 24.0313 24.0313 24.3607 24.3607 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 0.9859 0.9859 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 = 0.2000 0.4619 0.0752 ( 4398 PWs) bands (ev): -66.2324 -66.2324 -66.2324 -66.2324 -66.2230 -66.2230 -66.2230 -66.2230 -34.7021 -34.7021 -34.6979 -34.6979 -34.6740 -34.6740 -34.6703 -34.6703 -22.7348 -22.7348 -22.7301 -22.7301 -22.6306 -22.6306 -22.6243 -22.6243 -22.5174 -22.5174 -22.4990 -22.4990 -22.4959 -22.4959 -22.4897 -22.4897 9.3305 9.3305 9.4595 9.4595 11.0331 11.0331 11.2350 11.2350 12.2133 12.2133 12.3001 12.3001 13.1936 13.1936 13.3290 13.3290 13.4479 13.4479 13.7100 13.7100 14.1265 14.1265 14.3042 14.3042 14.8159 14.8159 15.0694 15.0694 15.4139 15.4139 15.6863 15.6863 16.4788 16.4788 16.6654 16.6654 17.0084 17.0084 17.1589 17.1589 17.3740 17.3740 17.7097 17.7097 19.2821 19.2821 20.0785 20.0785 21.3388 21.3388 21.5207 21.5207 21.8298 21.8298 22.0655 22.0655 22.1964 22.1964 22.2135 22.2135 23.3205 23.3205 23.8140 23.8140 24.8330 24.8330 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 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 = 0.2000 0.5774-0.0000 ( 4402 PWs) bands (ev): -66.2304 -66.2304 -66.2304 -66.2304 -66.2211 -66.2211 -66.2211 -66.2211 -34.7083 -34.7083 -34.7037 -34.7037 -34.6805 -34.6805 -34.6762 -34.6762 -22.7401 -22.7401 -22.7354 -22.7354 -22.6465 -22.6465 -22.6373 -22.6373 -22.5416 -22.5416 -22.5209 -22.5209 -22.5114 -22.5114 -22.5057 -22.5057 10.1534 10.1534 10.5104 10.5104 10.6828 10.6828 11.1660 11.1660 11.7048 11.7048 12.1191 12.1191 12.6660 12.6660 13.1429 13.1429 13.3215 13.3215 13.7246 13.7246 14.1350 14.1350 14.3366 14.3366 14.4321 14.4321 15.2241 15.2241 15.3807 15.3807 15.8601 15.8601 16.1210 16.1210 17.0125 17.0125 17.1208 17.1208 17.2987 17.2987 17.7111 17.7111 18.0094 18.0094 18.9112 18.9112 21.1610 21.1610 21.3106 21.3106 21.4235 21.4235 21.5139 21.5139 21.7284 21.7284 21.9095 21.9095 23.0165 23.0165 23.3238 23.3238 23.8376 23.8376 23.9828 23.9828 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 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 0.0000 0.0000 k = 0.2000 0.5774 0.0752 ( 4412 PWs) bands (ev): -66.2304 -66.2304 -66.2304 -66.2304 -66.2211 -66.2211 -66.2211 -66.2211 -34.7083 -34.7083 -34.7037 -34.7037 -34.6805 -34.6805 -34.6763 -34.6763 -22.7400 -22.7400 -22.7354 -22.7354 -22.6465 -22.6465 -22.6374 -22.6374 -22.5416 -22.5416 -22.5209 -22.5209 -22.5111 -22.5111 -22.5059 -22.5059 10.2244 10.2244 10.3938 10.3938 10.7847 10.7847 11.0028 11.0028 11.8310 11.8310 12.0901 12.0901 12.8755 12.8755 13.1784 13.1784 13.2560 13.2560 13.4190 13.4190 14.0960 14.0960 14.2995 14.2995 14.9013 14.9013 14.9986 14.9986 15.3663 15.3663 15.6372 15.6372 16.5810 16.5810 16.7368 16.7368 17.0451 17.0451 17.2004 17.2004 17.7345 17.7345 18.0472 18.0472 19.4520 19.4520 20.4746 20.4746 21.1808 21.1808 21.3060 21.3060 21.6784 21.6784 21.7143 21.7143 22.2995 22.2995 22.8420 22.8420 23.4096 23.4096 23.7197 23.7197 24.5402 24.5402 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 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 = 0.3000 0.5196-0.0000 ( 4394 PWs) bands (ev): -66.2297 -66.2297 -66.2297 -66.2297 -66.2203 -66.2203 -66.2203 -66.2203 -34.7109 -34.7109 -34.7054 -34.7054 -34.6831 -34.6831 -34.6782 -34.6782 -22.7260 -22.7260 -22.7177 -22.7177 -22.6222 -22.6222 -22.6070 -22.6070 -22.5726 -22.5726 -22.5495 -22.5495 -22.5471 -22.5471 -22.5453 -22.5453 10.3447 10.3447 10.6219 10.6219 11.1987 11.1987 11.6723 11.6723 11.7633 11.7633 12.1238 12.1238 12.4083 12.4083 12.7399 12.7399 13.5771 13.5771 13.6670 13.6670 13.8704 13.8704 14.2245 14.2245 14.4744 14.4744 14.8040 14.8040 15.6217 15.6217 15.8601 15.8601 16.4480 16.4480 16.6571 16.6571 16.7717 16.7717 17.1467 17.1467 17.4547 17.4547 17.8049 17.8049 18.9600 18.9600 20.7798 20.7798 21.1127 21.1127 21.2465 21.2465 21.4411 21.4411 21.4760 21.4760 22.0606 22.0606 23.1285 23.1285 23.6592 23.6592 23.9527 23.9527 24.7669 24.7669 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 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 0.0000 0.0000 k = 0.3000 0.5196 0.0752 ( 4409 PWs) bands (ev): -66.2297 -66.2297 -66.2297 -66.2297 -66.2203 -66.2203 -66.2203 -66.2203 -34.7109 -34.7109 -34.7054 -34.7054 -34.6831 -34.6831 -34.6782 -34.6782 -22.7260 -22.7260 -22.7177 -22.7177 -22.6222 -22.6222 -22.6070 -22.6070 -22.5726 -22.5726 -22.5494 -22.5494 -22.5474 -22.5474 -22.5452 -22.5452 10.4030 10.4030 10.5388 10.5388 11.2897 11.2897 11.4916 11.4916 11.8769 11.8769 12.1315 12.1315 12.4551 12.4551 12.6101 12.6101 13.6141 13.6141 13.7791 13.7791 13.8361 13.8361 14.2385 14.2385 14.7251 14.7251 14.8754 14.8754 15.2886 15.2886 15.4549 15.4549 16.5147 16.5147 16.5916 16.5916 17.0509 17.0509 17.2298 17.2298 17.4440 17.4440 17.8219 17.8219 19.3684 19.3684 20.3278 20.3278 20.9526 20.9526 21.0933 21.0933 21.3111 21.3111 21.4118 21.4118 22.6717 22.6717 23.1093 23.1093 23.7715 23.7715 24.1065 24.1065 24.8012 24.8012 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 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 20.6327 ev ! total energy = -837.34395061 Ry Harris-Foulkes estimate = -837.34395061 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.91960702 Ry hartree contribution = 129.67348494 Ry xc contribution = -170.98386042 Ry ewald contribution = -635.11371494 Ry smearing contrib. (-TS) = -0.00025317 Ry convergence has been achieved in 9 iterations Writing output data file B3Os2.save init_run : 2.19s CPU 2.28s WALL ( 1 calls) electrons : 56.72s CPU 57.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.06s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 49.15s CPU 49.86s WALL ( 9 calls) sum_band : 6.94s CPU 7.01s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.59s CPU 0.61s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 532 calls) cegterg : 47.45s CPU 48.02s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.39s WALL ( 252 calls) addusdens : 0.25s CPU 0.25s WALL ( 9 calls) Called by *egterg: h_psi : 27.40s CPU 27.89s WALL ( 955 calls) s_psi : 2.64s CPU 2.62s WALL ( 955 calls) g_psi : 0.05s CPU 0.06s WALL ( 675 calls) cdiaghg : 13.15s CPU 13.27s WALL ( 927 calls) cegterg:over : 2.20s CPU 2.25s WALL ( 675 calls) cegterg:upda : 1.57s CPU 1.52s WALL ( 675 calls) cegterg:last : 0.66s CPU 0.64s WALL ( 252 calls) cdiaghg:chol : 0.81s CPU 0.79s WALL ( 927 calls) cdiaghg:inve : 0.62s CPU 0.56s WALL ( 927 calls) cdiaghg:para : 1.02s CPU 1.02s WALL ( 1854 calls) Called by h_psi: h_psi:vloc : 21.41s CPU 21.86s WALL ( 955 calls) h_psi:vnl : 5.87s CPU 5.93s WALL ( 955 calls) add_vuspsi : 3.05s CPU 3.12s WALL ( 955 calls) General routines calbec : 3.82s CPU 3.83s WALL ( 1207 calls) fft : 0.07s CPU 0.06s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 23.94s CPU 24.43s WALL ( 321596 calls) interpolate : 0.02s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 8.29s CPU 8.61s WALL ( 321966 calls) PWSCF : 1m 2.52s CPU 1m 4.62s WALL This run was terminated on: 13:46:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=